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 16:54:11 -204.588472 1.2167 BFGS: 1 16:54:11 -204.838319 1.1708 BFGS: 2 16:54:11 -205.310817 1.0713 BFGS: 3 16:54:12 -205.579599 1.0024 BFGS: 4 16:54:12 -205.754589 0.9604 BFGS: 5 16:54:13 -205.885580 0.9312 BFGS: 6 16:54:13 -206.001352 0.9100 BFGS: 7 16:54:14 -206.111330 0.8943 BFGS: 8 16:54:14 -206.220086 0.8814 BFGS: 9 16:54:14 -206.329877 0.8694 BFGS: 10 16:54:15 -206.441226 0.8577 BFGS: 11 16:54:15 -206.553624 0.8461 BFGS: 12 16:54:16 -206.666207 0.8349 BFGS: 13 16:54:16 -206.778202 0.8244 BFGS: 14 16:54:16 -206.889123 0.8151 BFGS: 15 16:54:17 -206.998815 0.8072 BFGS: 16 16:54:17 -207.107398 0.8010 BFGS: 17 16:54:17 -207.215207 0.7967 BFGS: 18 16:54:17 -207.322715 0.7946 BFGS: 19 16:54:17 -207.430450 0.7948 BFGS: 20 16:54:17 -207.540597 0.7975 BFGS: 21 16:54:17 -207.656552 0.8027 BFGS: 22 16:54:18 -207.782072 0.8109 BFGS: 23 16:54:18 -207.921947 0.8232 BFGS: 24 16:54:18 -208.083280 0.8416 BFGS: 25 16:54:18 -208.278146 0.8695 BFGS: 26 16:54:18 -208.505708 0.9580 BFGS: 27 16:54:18 -208.503708 10.6322 BFGS: 28 16:54:18 -208.765970 7.1639 BFGS: 29 16:54:18 -208.988428 5.9526 BFGS: 30 16:54:18 -209.276705 5.0174 BFGS: 31 16:54:18 -209.497890 3.5524 BFGS: 32 16:54:19 -209.732761 2.4152 BFGS: 33 16:54:19 -209.963984 1.6074 BFGS: 34 16:54:19 -210.209491 1.2489 BFGS: 35 16:54:19 -210.490314 1.3926 BFGS: 36 16:54:19 -210.887526 1.8016 BFGS: 37 16:54:20 -210.086021 3.5585 BFGS: 38 16:54:20 -211.256914 10.7368 BFGS: 39 16:54:20 -211.591689 1.9304 BFGS: 40 16:54:20 -211.920720 1.9414 BFGS: 41 16:54:21 -212.149532 1.8288 BFGS: 42 16:54:21 -212.354429 1.8238 BFGS: 43 16:54:21 -212.601308 1.7115 BFGS: 44 16:54:21 -212.834754 2.1448 BFGS: 45 16:54:22 -213.014162 3.7591 BFGS: 46 16:54:22 -213.156588 2.0372 BFGS: 47 16:54:22 -213.337492 1.1838 BFGS: 48 16:54:22 -213.512554 1.0265 BFGS: 49 16:54:22 -213.618363 1.2503 BFGS: 50 16:54:22 -213.761555 5.5395 BFGS: 51 16:54:22 -213.844006 3.7534 BFGS: 52 16:54:23 -213.942251 2.9680 BFGS: 53 16:54:23 -213.973032 1.4882 BFGS: 54 16:54:23 -214.013857 0.6597 BFGS: 55 16:54:23 -214.045750 1.3261 BFGS: 56 16:54:23 -214.097620 1.4550 BFGS: 57 16:54:23 -214.125239 1.5245 BFGS: 58 16:54:23 -214.194010 0.8156 BFGS: 59 16:54:23 -214.252597 0.6890 BFGS: 60 16:54:23 -214.326426 0.7422 BFGS: 61 16:54:23 -214.381169 0.4828 BFGS: 62 16:54:23 -214.420627 0.5446 BFGS: 63 16:54:23 -214.449576 0.5524 BFGS: 64 16:54:23 -214.474135 0.4045 BFGS: 65 16:54:23 -214.506101 0.4030 BFGS: 66 16:54:23 -214.520368 0.3487 BFGS: 67 16:54:23 -214.527196 0.3974 BFGS: 68 16:54:24 -214.532263 0.3571 BFGS: 69 16:54:24 -214.538087 0.3654 BFGS: 70 16:54:24 -214.553041 0.3458 BFGS: 71 16:54:24 -214.573166 0.3588 BFGS: 72 16:54:24 -214.593790 0.3396 BFGS: 73 16:54:24 -214.618757 0.5038 BFGS: 74 16:54:24 -214.629369 0.6416 BFGS: 75 16:54:24 -214.671234 0.6035 BFGS: 76 16:54:24 -214.710047 0.6941 BFGS: 77 16:54:24 -214.771944 0.6834 BFGS: 78 16:54:24 -214.823282 0.8540 BFGS: 79 16:54:24 -214.899371 1.2021 BFGS: 80 16:54:24 -214.969121 0.8916 BFGS: 81 16:54:25 -214.808869 6.1687 BFGS: 82 16:54:25 -214.981757 0.7197 BFGS: 83 16:54:25 -214.983536 1.2334 BFGS: 84 16:54:25 -215.009541 0.5980 BFGS: 85 16:54:25 -215.016504 0.5296 BFGS: 86 16:54:26 -215.023505 0.4889 BFGS: 87 16:54:26 -215.029280 0.4846 BFGS: 88 16:54:26 -215.033973 0.4207 BFGS: 89 16:54:26 -215.036773 0.4343 BFGS: 90 16:54:27 -215.040227 0.4358 BFGS: 91 16:54:27 -215.053996 0.4181 BFGS: 92 16:54:27 -215.068330 0.5141 BFGS: 93 16:54:28 -215.088124 0.5602 BFGS: 94 16:54:28 -215.108577 0.5777 BFGS: 95 16:54:28 -215.129996 0.5698 BFGS: 96 16:54:29 -215.151469 0.5481 BFGS: 97 16:54:29 -215.165734 0.6032 BFGS: 98 16:54:29 -215.183158 0.5704 BFGS: 99 16:54:30 -215.193647 0.3571 BFGS: 100 16:54:30 -215.197376 0.3450 BFGS: 101 16:54:31 -215.199223 0.3083 BFGS: 102 16:54:31 -215.201554 0.3338 BFGS: 103 16:54:32 -215.203327 0.3746 BFGS: 104 16:54:33 -215.206702 0.4503 BFGS: 105 16:54:33 -215.210229 0.4873 BFGS: 106 16:54:34 -215.215587 0.4863 BFGS: 107 16:54:34 -215.223265 0.4467 BFGS: 108 16:54:34 -215.239811 0.5056 BFGS: 109 16:54:35 -215.279142 0.5561 BFGS: 110 16:54:35 -215.333292 0.7718 BFGS: 111 16:54:35 -215.386604 0.9499 BFGS: 112 16:54:36 -215.439006 1.2196 BFGS: 113 16:54:36 -215.504743 1.2400 BFGS: 114 16:54:36 -215.586510 0.2691 BFGS: 115 16:54:36 -215.594240 0.2560 BFGS: 116 16:54:37 -215.597190 0.1236 BFGS: 117 16:54:37 -215.598190 0.1159 BFGS: 118 16:54:38 -215.599003 0.1838 BFGS: 119 16:54:38 -215.599549 0.1360 BFGS: 120 16:54:38 -215.599748 0.1489 BFGS: 121 16:54:38 -215.600025 0.1600 BFGS: 122 16:54:39 -215.600543 0.1707 BFGS: 123 16:54:39 -215.601932 0.1821 BFGS: 124 16:54:39 -215.603229 0.1916 BFGS: 125 16:54:40 -215.604860 0.1551 BFGS: 126 16:54:40 -215.606626 0.1171 BFGS: 127 16:54:40 -215.607504 0.1027 BFGS: 128 16:54:41 -215.607748 0.0735 BFGS: 129 16:54:41 -215.607812 0.0724 BFGS: 130 16:54:41 -215.607839 0.0735 BFGS: 131 16:54:41 -215.607851 0.0762 BFGS: 132 16:54:42 -215.607864 0.0837 BFGS: 133 16:54:42 -215.607866 0.0858 BFGS: 134 16:54:42 -215.607868 0.0890 BFGS: 135 16:54:42 -215.607872 0.0909 BFGS: 136 16:54:43 -215.607886 0.0936 BFGS: 137 16:54:43 -215.607921 0.0952 BFGS: 138 16:54:43 -215.607996 0.0940 BFGS: 139 16:54:43 -215.608105 0.0881 BFGS: 140 16:54:43 -215.608199 0.0803 BFGS: 141 16:54:43 -215.608237 0.0771 BFGS: 142 16:54:43 -215.608244 0.0774 BFGS: 143 16:54:44 -215.608246 0.0780 BFGS: 144 16:54:44 -215.608248 0.0789 BFGS: 145 16:54:44 -215.608249 0.0794 BFGS: 146 16:54:45 -215.608249 0.0800 BFGS: 147 16:54:45 -215.608249 0.0800 BFGS: 148 16:54:45 -215.608249 0.0801 BFGS: 149 16:54:46 -215.608249 0.0801 BFGS: 150 16:54:46 -215.608249 0.0802 BFGS: 151 16:54:46 -215.608249 0.0803 BFGS: 152 16:54:47 -215.608249 0.0804 BFGS: 153 16:54:47 -215.608251 0.0807 BFGS: 154 16:54:47 -215.608255 0.0810 BFGS: 155 16:54:48 -215.608267 0.0815 BFGS: 156 16:54:48 -215.608300 0.0821 BFGS: 157 16:54:48 -215.608387 0.0826 BFGS: 158 16:54:49 -215.608609 0.0818 BFGS: 159 16:54:49 -215.609140 0.0773 BFGS: 160 16:54:50 -215.610234 0.0688 BFGS: 161 16:54:50 -215.611846 0.0503 BFGS: 162 16:54:50 -215.613034 0.0187 BFGS: 163 16:54:50 -215.613313 0.0081 BFGS: 164 16:54:51 -215.613333 0.0070 BFGS: 165 16:54:51 -215.613345 0.0077 BFGS: 166 16:54:51 -215.613673 0.0308 BFGS: 167 16:54:51 -215.624920 0.1386 BFGS: 168 16:54:52 -215.668306 0.3450 BFGS: 169 16:54:52 -215.751239 0.5398 BFGS: 170 16:54:52 -215.859082 0.5679 BFGS: 171 16:54:53 -214.297549 9.0785 BFGS: 172 16:54:53 -215.880050 1.4622 BFGS: 173 16:54:53 -215.870719 0.3743 BFGS: 174 16:54:54 -215.898261 0.3680 BFGS: 175 16:54:54 -215.905305 0.4918 BFGS: 176 16:54:55 -215.908496 0.2072 BFGS: 177 16:54:55 -215.909403 0.0782 BFGS: 178 16:54:55 -215.909650 0.0308 BFGS: 179 16:54:56 -215.909723 0.0084 BFGS: 180 16:54:56 -215.909760 0.0139 BFGS: 181 16:54:56 -215.909796 0.0176 BFGS: 182 16:54:57 -215.909838 0.0226 BFGS: 183 16:54:57 -215.909870 0.0157 BFGS: 184 16:54:58 -215.909881 0.0072 BFGS: 185 16:54:58 -215.909883 0.0040 BFGS: 186 16:54:58 -215.909883 0.0014 BFGS: 187 16:54:59 -215.909883 0.0003 BFGS: 188 16:54:59 -215.909883 0.0002 BFGS: 189 16:54:59 -215.909883 0.0001 BFGS: 190 16:54:59 -215.909883 0.0000 BFGS: 191 16:54:59 -215.909883 0.0000 BFGS: 192 16:55:00 -215.909883 0.0000 BFGS: 193 16:55:00 -215.909883 0.0000 BFGS: 194 16:55:00 -215.909883 0.0000 BFGS: 195 16:55:00 -215.909883 0.0000 BFGS: 196 16:55:01 -215.909883 0.0000 BFGS: 197 16:55:01 -215.909883 0.0000 BFGS: 198 16:55:01 -215.909883 0.0000 BFGS: 199 16:55:01 -215.909883 0.0000 BFGS: 200 16:55:02 -215.909883 0.0000 BFGS: 201 16:55:02 -215.909883 0.0000 BFGS: 202 16:55:02 -215.909883 0.0000 BFGS: 203 16:55:02 -215.909883 0.0000 BFGS: 204 16:55:02 -215.909883 0.0000 BFGS: 205 16:55:02 -215.909883 0.0000 BFGS: 206 16:55:02 -215.909883 0.0000 BFGS: 207 16:55:02 -215.909883 0.0000 BFGS: 208 16:55:02 -215.909883 0.0000 BFGS: 209 16:55:02 -215.909883 0.0000 BFGS: 210 16:55:02 -215.909883 0.0000 BFGS: 211 16:55:03 -215.909883 0.0000 BFGS: 212 16:55:03 -215.909883 0.0000 BFGS: 213 16:55:03 -215.909883 0.0000 BFGS: 214 16:55:03 -215.909883 0.0000 BFGS: 215 16:55:03 -215.909883 0.0000 BFGS: 216 16:55:03 -215.909883 0.0000 BFGS: 217 16:55:03 -215.909883 0.0000 BFGS: 218 16:55:03 -215.909883 0.0000 BFGS: 219 16:55:03 -215.909883 0.0000 BFGS: 220 16:55:03 -215.909883 0.0000 BFGS: 221 16:55:03 -215.909883 0.0000 BFGS: 222 16:55:03 -215.909883 0.0000 BFGS: 223 16:55:03 -215.909883 0.0000 BFGS: 224 16:55:03 -215.909883 0.0000 BFGS: 225 16:55:03 -215.909883 0.0000 BFGS: 226 16:55:04 -215.909883 0.0000 BFGS: 227 16:55:04 -215.909883 0.0000 BFGS: 228 16:55:04 -215.909883 0.0000 BFGS: 229 16:55:04 -215.909883 0.0000 BFGS: 230 16:55:04 -215.909883 0.0000 BFGS: 231 16:55:04 -215.909883 0.0000 BFGS: 232 16:55:04 -215.909883 0.0000 BFGS: 233 16:55:04 -215.909883 0.0000 BFGS: 234 16:55:04 -215.909883 0.0000 BFGS: 235 16:55:04 -215.909883 0.0000 BFGS: 236 16:55:04 -215.909883 0.0000 BFGS: 237 16:55:05 -215.909883 0.0000 BFGS: 238 16:55:05 -215.909883 0.0000 BFGS: 239 16:55:05 -215.909883 0.0000 BFGS: 240 16:55:05 -215.909883 0.0000 BFGS: 241 16:55:05 -215.909883 0.0000 BFGS: 242 16:55:06 -215.909883 0.0000 BFGS: 243 16:55:06 -215.909883 0.0000 BFGS: 244 16:55:06 -215.909883 0.0000 BFGS: 245 16:55:07 -215.909883 0.0000 BFGS: 246 16:55:07 -215.909883 0.0000 BFGS: 247 16:55:07 -215.909883 0.0000 BFGS: 248 16:55:07 -215.909883 0.0000 BFGS: 249 16:55:08 -215.909883 0.0000 BFGS: 250 16:55:08 -215.909883 0.0000 BFGS: 251 16:55:08 -215.909883 0.0000 BFGS: 252 16:55:09 -215.909883 0.0000 BFGS: 253 16:55:09 -215.909883 0.0000 BFGS: 254 16:55:09 -215.909883 0.0000 BFGS: 255 16:55:10 -215.909883 0.0000 BFGS: 256 16:55:10 -215.909883 0.0000 BFGS: 257 16:55:10 -215.909883 0.0000 BFGS: 258 16:55:11 -215.909883 0.0000 BFGS: 259 16:55:11 -215.909883 0.0000 BFGS: 260 16:55:12 -215.909883 0.0000 BFGS: 261 16:55:12 -215.909883 0.0000 BFGS: 262 16:55:12 -215.909883 0.0000 BFGS: 263 16:55:13 -215.909883 0.0000 BFGS: 264 16:55:13 -215.909883 0.0000 BFGS: 265 16:55:13 -215.909883 0.0000 BFGS: 266 16:55:13 -215.909883 0.0000 BFGS: 267 16:55:14 -215.909883 0.0000 BFGS: 268 16:55:14 -215.909883 0.0000 BFGS: 269 16:55:14 -215.909883 0.0000 BFGS: 270 16:55:14 -215.909883 0.0000 BFGS: 271 16:55:14 -215.909883 0.0000 BFGS: 272 16:55:15 -215.909883 0.0000 BFGS: 273 16:55:15 -215.909883 0.0000 BFGS: 274 16:55:15 -215.909883 0.0000 BFGS: 275 16:55:16 -215.909883 0.0000 BFGS: 276 16:55:16 -215.909883 0.0000 BFGS: 277 16:55:16 -215.909883 0.0000 BFGS: 278 16:55:17 -215.909883 0.0000 BFGS: 279 16:55:17 -215.909883 0.0000 BFGS: 280 16:55:17 -215.909883 0.0000 BFGS: 281 16:55:18 -215.909883 0.0000 BFGS: 282 16:55:18 -215.909883 0.0000 BFGS: 283 16:55:18 -215.909883 0.0000 BFGS: 284 16:55:18 -215.909883 0.0000 BFGS: 285 16:55:18 -215.909883 0.0000 BFGS: 286 16:55:18 -215.909883 0.0000 BFGS: 287 16:55:18 -215.909883 0.0000 BFGS: 288 16:55:18 -215.909883 0.0000 BFGS: 289 16:55:18 -215.909883 0.0000 BFGS: 290 16:55:19 -215.909883 0.0000 BFGS: 291 16:55:19 -215.909883 0.0000 BFGS: 292 16:55:19 -215.909883 0.0000 BFGS: 293 16:55:19 -215.909883 0.0000 BFGS: 294 16:55:19 -215.909883 0.0000 BFGS: 295 16:55:19 -215.909883 0.0000 BFGS: 296 16:55:19 -215.909883 0.0000 BFGS: 297 16:55:19 -215.909883 0.0000 BFGS: 298 16:55:19 -215.909883 0.0000 BFGS: 299 16:55:19 -215.909883 0.0000 BFGS: 300 16:55:19 -215.909883 0.0000 BFGS: 301 16:55:19 -215.909883 0.0000 BFGS: 302 16:55:20 -215.909883 0.0000 BFGS: 303 16:55:20 -215.909883 0.0000 BFGS: 304 16:55:20 -215.909883 0.0000 BFGS: 305 16:55:20 -215.909883 0.0000 BFGS: 306 16:55:20 -215.909883 0.0000 BFGS: 307 16:55:20 -215.909883 0.0000 BFGS: 308 16:55:20 -215.909883 0.0000 BFGS: 309 16:55:20 -215.909883 0.0000 BFGS: 310 16:55:20 -215.909883 0.0000 BFGS: 311 16:55:20 -215.909883 0.0000 BFGS: 312 16:55:20 -215.909883 0.0000 BFGS: 313 16:55:20 -215.909883 0.0000 BFGS: 314 16:55:20 -215.909883 0.0000 BFGS: 315 16:55:20 -215.909883 0.0000 BFGS: 316 16:55:20 -215.909883 0.0000 BFGS: 317 16:55:21 -215.909883 0.0000 BFGS: 318 16:55:21 -215.909883 0.0000 BFGS: 319 16:55:21 -215.909883 0.0000 BFGS: 320 16:55:21 -215.909883 0.0000 BFGS: 321 16:55:21 -215.909883 0.0000 BFGS: 322 16:55:21 -215.909883 0.0000 BFGS: 323 16:55:21 -215.909883 0.0000 BFGS: 324 16:55:21 -215.909883 0.0000 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