element(s): ['C', 'H', 'P'] AFLOW prototype label: A3B9C_oP104_62_2c2d_2c8d_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', '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', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.4019', '0.42150889', '0.24541222', '0.94803214', '0.25653964', '0.30506632', '0.71501351', '0.94985365', '0.056597876', '0.30371721', '0.91515041', '0.023273823', '0.39533155', '0.22948109', '0.579247', '0.94235689', '0.89946078', '0.77107205', '0.80454745', '0.89838558', '0.25028501', '0.076772665', '0.84389835', '0.68199442', '0.94819972', '0.88940683', '0.96902224', '0.89436532', '0.90278223', '0.72977123', '0.96232311', '0.99995531', '0.71075636', '0.67039606', '0.65595159', '0.34728072', '0.79931974', '0.88447946', '0.052569513', '0.85243325', '0.90314928', '0.29274053', '0.78411506', '0.99934915', '0.30476316'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P'] representative atom coordinates = [[0.94803214 0.25 0.25653964] [0.30506632 0.25 0.71501351] [0.94235689 0.89946078 0.77107205] [0.80454745 0.89838558 0.25028501] [0.94985365 0.25 0.05659788] [0.30371721 0.25 0.91515041] [0.07677267 0.84389835 0.68199442] [0.94819972 0.88940683 0.96902224] [0.89436532 0.90278223 0.72977123] [0.96232311 0.99995531 0.71075636] [0.67039606 0.65595159 0.34728072] [0.79931974 0.88447946 0.05256951] [0.85243325 0.90314928 0.29274053] [0.78411506 0.99934915 0.30476316] [0.02327382 0.25 0.39533155] [0.22948109 0.25 0.579247 ]] spacegroup = 62 cell = [[22.4019, 0, 0], [0, 9.4426, 0], [0, 0, 5.4977]] ========================================= Step Time Energy fmax BFGS: 0 10:13:00 -292.599400 16.860924 BFGS: 1 10:13:00 -311.593541 13.331220 BFGS: 2 10:13:00 -323.461440 11.058485 BFGS: 3 10:13:00 -332.216111 9.320949 BFGS: 4 10:13:01 -339.124910 7.920242 BFGS: 5 10:13:01 -344.727560 6.764424 BFGS: 6 10:13:01 -349.339151 5.796266 BFGS: 7 10:13:01 -353.160774 4.976371 BFGS: 8 10:13:02 -356.337148 4.270208 BFGS: 9 10:13:02 -358.977288 3.652448 BFGS: 10 10:13:02 -361.170939 3.111917 BFGS: 11 10:13:03 -362.987730 2.633112 BFGS: 12 10:13:03 -364.486380 2.210627 BFGS: 13 10:13:04 -365.717997 1.840580 BFGS: 14 10:13:04 -366.721783 1.522942 BFGS: 15 10:13:05 -367.544117 1.266048 BFGS: 16 10:13:05 -368.221670 1.045694 BFGS: 17 10:13:06 -368.775665 0.868021 BFGS: 18 10:13:06 -369.232871 0.724201 BFGS: 19 10:13:06 -369.612708 0.608295 BFGS: 20 10:13:07 -369.930847 0.514597 BFGS: 21 10:13:07 -370.199313 0.436279 BFGS: 22 10:13:08 -370.427810 0.374228 BFGS: 23 10:13:08 -370.623055 0.318250 BFGS: 24 10:13:09 -370.789176 0.271141 BFGS: 25 10:13:09 -370.931068 0.242613 BFGS: 26 10:13:10 -371.056281 0.233579 BFGS: 27 10:13:10 -371.172562 0.252925 BFGS: 28 10:13:11 -371.287306 0.296366 BFGS: 29 10:13:11 -371.409870 0.322837 BFGS: 30 10:13:12 -371.517509 0.306091 BFGS: 31 10:13:12 -371.489310 1.035205 BFGS: 32 10:13:12 -371.548797 0.269490 BFGS: 33 10:13:13 -371.560497 0.215750 BFGS: 34 10:13:13 -371.567424 0.240822 BFGS: 35 10:13:14 -371.577820 0.066106 BFGS: 36 10:13:14 -371.581919 0.051011 BFGS: 37 10:13:14 -371.590788 0.092589 BFGS: 38 10:13:15 -371.593267 0.104601 BFGS: 39 10:13:15 -371.601569 0.120087 BFGS: 40 10:13:16 -371.609879 0.092553 BFGS: 41 10:13:16 -371.622044 0.110353 BFGS: 42 10:13:16 -371.633746 0.099353 BFGS: 43 10:13:17 -371.644262 0.129407 BFGS: 44 10:13:17 -371.652509 0.103066 BFGS: 45 10:13:18 -371.657368 0.080276 BFGS: 46 10:13:18 -371.662630 0.089573 BFGS: 47 10:13:18 -371.671402 0.066878 BFGS: 48 10:13:18 -371.676922 0.139319 BFGS: 49 10:13:19 -371.681090 0.066545 BFGS: 50 10:13:19 -371.685840 0.059505 BFGS: 51 10:13:19 -371.691367 0.108007 BFGS: 52 10:13:19 -371.698138 0.190160 BFGS: 53 10:13:20 -371.719988 0.316083 BFGS: 54 10:13:20 -371.740268 0.346174 BFGS: 55 10:13:20 -371.752772 0.371231 BFGS: 56 10:13:21 -371.765944 0.299272 BFGS: 57 10:13:21 -371.790042 0.130980 BFGS: 58 10:13:22 -371.794227 0.118432 BFGS: 59 10:13:22 -371.799811 0.153714 BFGS: 60 10:13:22 -371.805363 0.094868 BFGS: 61 10:13:23 -371.813823 0.102684 BFGS: 62 10:13:23 -371.819686 0.145769 BFGS: 63 10:13:24 -371.825659 0.100499 BFGS: 64 10:13:24 -371.830576 0.077786 BFGS: 65 10:13:24 -371.833454 0.037952 BFGS: 66 10:13:25 -371.835238 0.043556 BFGS: 67 10:13:25 -371.836282 0.036603 BFGS: 68 10:13:25 -371.837318 0.034863 BFGS: 69 10:13:26 -371.838854 0.040432 BFGS: 70 10:13:26 -371.842091 0.058381 BFGS: 71 10:13:27 -371.852265 0.152528 BFGS: 72 10:13:27 -371.857406 0.295015 BFGS: 73 10:13:28 -371.866313 0.253306 BFGS: 74 10:13:28 -371.872982 0.204214 BFGS: 75 10:13:28 -371.876557 0.185545 BFGS: 76 10:13:29 -371.890242 0.106934 BFGS: 77 10:13:29 -371.895227 0.059797 BFGS: 78 10:13:30 -371.898481 0.051919 BFGS: 79 10:13:30 -371.900509 0.045779 BFGS: 80 10:13:31 -371.901841 0.066696 BFGS: 81 10:13:31 -371.904844 0.120147 BFGS: 82 10:13:32 -371.908201 0.082216 BFGS: 83 10:13:32 -371.912512 0.058158 BFGS: 84 10:13:33 -371.917097 0.051251 BFGS: 85 10:13:33 -371.919227 0.059804 BFGS: 86 10:13:34 -371.925183 0.082051 BFGS: 87 10:13:34 -371.931306 0.065281 BFGS: 88 10:13:35 -371.935777 0.050359 BFGS: 89 10:13:35 -371.937549 0.042585 BFGS: 90 10:13:35 -371.938665 0.045962 BFGS: 91 10:13:36 -371.940299 0.048600 BFGS: 92 10:13:36 -371.943262 0.082121 BFGS: 93 10:13:37 -371.947716 0.109936 BFGS: 94 10:13:37 -371.952518 0.098998 BFGS: 95 10:13:37 -371.958898 0.062576 BFGS: 96 10:13:38 -371.961333 0.038735 BFGS: 97 10:13:38 -371.962191 0.037294 BFGS: 98 10:13:39 -371.962885 0.027489 BFGS: 99 10:13:39 -371.963504 0.027363 BFGS: 100 10:13:39 -371.964564 0.047725 BFGS: 101 10:13:40 -371.966638 0.067873 BFGS: 102 10:13:40 -371.969647 0.078257 BFGS: 103 10:13:41 -371.972738 0.055804 BFGS: 104 10:13:41 -371.974611 0.029394 BFGS: 105 10:13:42 -371.975161 0.027565 BFGS: 106 10:13:42 -371.975535 0.028316 BFGS: 107 10:13:43 -371.976344 0.033617 BFGS: 108 10:13:43 -371.977854 0.046554 BFGS: 109 10:13:44 -371.981218 0.091216 BFGS: 110 10:13:44 -371.984322 0.115985 BFGS: 111 10:13:45 -371.988236 0.133499 BFGS: 112 10:13:45 -371.992449 0.141982 BFGS: 113 10:13:46 -371.996906 0.143262 BFGS: 114 10:13:46 -372.001466 0.139398 BFGS: 115 10:13:47 -372.006028 0.130196 BFGS: 116 10:13:47 -372.010473 0.117829 BFGS: 117 10:13:47 -372.014705 0.100837 BFGS: 118 10:13:48 -372.018612 0.083043 BFGS: 119 10:13:48 -372.022128 0.077053 BFGS: 120 10:13:49 -372.025136 0.072572 BFGS: 121 10:13:49 -372.027661 0.074461 BFGS: 122 10:13:50 -372.029683 0.054371 BFGS: 123 10:13:50 -372.031041 0.032751 BFGS: 124 10:13:51 -372.031682 0.026838 BFGS: 125 10:13:51 -372.032433 0.024863 BFGS: 126 10:13:51 -372.033411 0.060799 BFGS: 127 10:13:52 -372.034582 0.063817 BFGS: 128 10:13:53 -372.037123 0.066952 BFGS: 129 10:13:53 -372.039911 0.063741 BFGS: 130 10:13:54 -372.043721 0.076374 BFGS: 131 10:13:54 -372.047196 0.083722 BFGS: 132 10:13:54 -372.051243 0.089725 BFGS: 133 10:13:55 -372.054613 0.092828 BFGS: 134 10:13:55 -372.063271 0.097893 BFGS: 135 10:13:55 -372.068744 0.096664 BFGS: 136 10:13:55 -372.073672 0.095800 BFGS: 137 10:13:55 -372.078139 0.093092 BFGS: 138 10:13:55 -372.082454 0.090901 BFGS: 139 10:13:56 -372.086562 0.087559 BFGS: 140 10:13:56 -372.090433 0.086073 BFGS: 141 10:13:56 -372.094168 0.083515 BFGS: 142 10:13:56 -372.097880 0.080793 BFGS: 143 10:13:57 -372.101514 0.077736 BFGS: 144 10:13:57 -372.106404 0.069170 BFGS: 145 10:13:57 -372.110274 0.063746 BFGS: 146 10:13:58 -372.113545 0.059467 BFGS: 147 10:13:58 -372.116489 0.054403 BFGS: 148 10:13:58 -372.119104 0.050618 BFGS: 149 10:13:58 -372.121371 0.045544 BFGS: 150 10:13:59 -372.123371 0.041815 BFGS: 151 10:13:59 -372.125310 0.036527 BFGS: 152 10:13:59 -372.127063 0.028189 BFGS: 153 10:13:59 -372.128931 0.054371 BFGS: 154 10:13:59 -372.130440 0.046678 BFGS: 155 10:13:59 -372.131733 0.051135 BFGS: 156 10:14:00 -372.133070 0.052574 BFGS: 157 10:14:00 -372.134585 0.057220 BFGS: 158 10:14:00 -372.136068 0.060649 BFGS: 159 10:14:00 -372.137725 0.061246 BFGS: 160 10:14:00 -372.139568 0.065751 BFGS: 161 10:14:00 -372.141643 0.067124 BFGS: 162 10:14:01 -372.143831 0.068855 BFGS: 163 10:14:01 -372.146264 0.067345 BFGS: 164 10:14:03 -372.148637 0.068066 BFGS: 165 10:14:04 -372.151043 0.066263 BFGS: 166 10:14:06 -372.154989 0.072471 BFGS: 167 10:14:08 -372.158670 0.081571 BFGS: 168 10:14:10 -372.161826 0.078331 BFGS: 169 10:14:11 -372.164681 0.072896 BFGS: 170 10:14:12 -372.167372 0.073205 BFGS: 171 10:14:15 -372.170012 0.074455 BFGS: 172 10:14:18 -372.173207 0.076802 BFGS: 173 10:14:19 -372.176019 0.076682 BFGS: 174 10:14:20 -372.178748 0.078525 BFGS: 175 10:14:22 -372.181373 0.078774 BFGS: 176 10:14:24 -372.183384 0.080023 BFGS: 177 10:14:25 -372.186163 0.086309 BFGS: 178 10:14:27 -372.188844 0.076925 BFGS: 179 10:14:28 -372.191287 0.070476 BFGS: 180 10:14:30 -372.193601 0.065175 BFGS: 181 10:14:32 -372.195654 0.056055 BFGS: 182 10:14:35 -372.197580 0.049919 BFGS: 183 10:14:37 -372.199214 0.041584 BFGS: 184 10:14:38 -372.200697 0.037083 BFGS: 185 10:14:40 -372.201889 0.032071 BFGS: 186 10:14:42 -372.202883 0.027581 BFGS: 187 10:14:44 -372.203671 0.024875 BFGS: 188 10:14:45 -372.204292 0.025057 BFGS: 189 10:14:48 -372.204910 0.031098 BFGS: 190 10:14:50 -372.205542 0.035620 BFGS: 191 10:14:52 -372.206188 0.040893 BFGS: 192 10:14:53 -372.207087 0.046879 BFGS: 193 10:14:55 -372.208119 0.053984 BFGS: 194 10:14:58 -372.209536 0.064463 BFGS: 195 10:14:59 -372.212436 0.072911 BFGS: 196 10:15:00 -372.216703 0.075595 BFGS: 197 10:15:02 -372.220472 0.081950 BFGS: 198 10:15:04 -372.223433 0.084706 BFGS: 199 10:15:05 -372.226915 0.088504 BFGS: 200 10:15:06 -372.229005 0.081528 BFGS: 201 10:15:08 -372.232222 0.071849 BFGS: 202 10:15:12 -372.234119 0.049598 BFGS: 203 10:15:15 -372.235157 0.042640 BFGS: 204 10:15:18 -372.235642 0.040311 BFGS: 205 10:15:21 -372.236193 0.045178 BFGS: 206 10:15:22 -372.236848 0.035868 BFGS: 207 10:15:25 -372.237426 0.037140 BFGS: 208 10:15:26 -372.238125 0.040942 BFGS: 209 10:15:28 -372.239035 0.039925 BFGS: 210 10:15:31 -372.240054 0.039178 BFGS: 211 10:15:33 -372.241000 0.036481 BFGS: 212 10:15:34 -372.242064 0.036615 BFGS: 213 10:15:36 -372.243349 0.030071 BFGS: 214 10:15:37 -372.244593 0.027843 BFGS: 215 10:15:38 -372.245262 0.031118 BFGS: 216 10:15:39 -372.245870 0.037208 BFGS: 217 10:15:42 -372.246330 0.031994 BFGS: 218 10:15:43 -372.246949 0.023757 BFGS: 219 10:15:46 -372.247355 0.024511 BFGS: 220 10:15:48 -372.248188 0.028818 BFGS: 221 10:15:49 -372.249243 0.033475 BFGS: 222 10:15:52 -372.251055 0.046336 BFGS: 223 10:15:53 -372.253290 0.051813 BFGS: 224 10:15:56 -372.255121 0.047171 BFGS: 225 10:15:57 -372.255964 0.046386 BFGS: 226 10:15:59 -372.256276 0.040551 BFGS: 227 10:16:01 -372.256497 0.036603 BFGS: 228 10:16:02 -372.256820 0.035222 BFGS: 229 10:16:03 -372.257256 0.036919 BFGS: 230 10:16:04 -372.257825 0.037306 BFGS: 231 10:16:06 -372.258537 0.041446 BFGS: 232 10:16:07 -372.259458 0.056548 BFGS: 233 10:16:09 -372.260628 0.072669 BFGS: 234 10:16:12 -372.261557 0.091948 BFGS: 235 10:16:13 -372.262438 0.049448 BFGS: 236 10:16:15 -372.262807 0.020114 BFGS: 237 10:16:19 -372.262996 0.024743 BFGS: 238 10:16:20 -372.263139 0.026178 BFGS: 239 10:16:21 -372.263374 0.020573 BFGS: 240 10:16:23 -372.263657 0.029047 BFGS: 241 10:16:26 -372.264004 0.032010 BFGS: 242 10:16:28 -372.264862 0.042286 BFGS: 243 10:16:29 -372.266780 0.092679 BFGS: 244 10:16:30 -372.271005 0.129244 BFGS: 245 10:16:32 -372.276257 0.080384 BFGS: 246 10:16:34 -372.278819 0.122829 BFGS: 247 10:16:35 -372.282569 0.100048 BFGS: 248 10:16:37 -372.285308 0.076628 BFGS: 249 10:16:38 -372.286826 0.055584 BFGS: 250 10:16:38 -372.287794 0.053200 BFGS: 251 10:16:40 -372.288715 0.029561 BFGS: 252 10:16:41 -372.289214 0.060085 BFGS: 253 10:16:42 -372.289871 0.038440 BFGS: 254 10:16:43 -372.290494 0.047778 BFGS: 255 10:16:45 -372.290958 0.048567 BFGS: 256 10:16:47 -372.291672 0.063934 BFGS: 257 10:16:48 -372.292569 0.043994 BFGS: 258 10:16:48 -372.293471 0.046048 BFGS: 259 10:16:50 -372.294412 0.038692 BFGS: 260 10:16:52 -372.295797 0.061638 BFGS: 261 10:16:53 -372.297958 0.066117 BFGS: 262 10:16:54 -372.300716 0.094530 BFGS: 263 10:16:54 -372.303503 0.074727 BFGS: 264 10:16:55 -372.306352 0.065537 BFGS: 265 10:16:56 -372.308961 0.056513 BFGS: 266 10:16:58 -372.311953 0.053781 BFGS: 267 10:16:58 -372.314259 0.054701 BFGS: 268 10:16:59 -372.317105 0.053695 BFGS: 269 10:17:00 -372.318963 0.050946 BFGS: 270 10:17:01 -372.320987 0.045126 BFGS: 271 10:17:02 -372.322210 0.037574 BFGS: 272 10:17:03 -372.323225 0.030150 BFGS: 273 10:17:03 -372.323431 0.030703 BFGS: 274 10:17:04 -372.323675 0.030062 BFGS: 275 10:17:05 -372.323932 0.036803 BFGS: 276 10:17:05 -372.324271 0.034796 BFGS: 277 10:17:06 -372.324943 0.040012 BFGS: 278 10:17:07 -372.326322 0.053945 BFGS: 279 10:17:07 -372.328748 0.062223 BFGS: 280 10:17:08 -372.331137 0.068733 BFGS: 281 10:17:09 -372.333261 0.054020 BFGS: 282 10:17:12 -372.335333 0.040627 BFGS: 283 10:17:13 -372.336672 0.041842 BFGS: 284 10:17:14 -372.337471 0.045001 BFGS: 285 10:17:15 -372.337909 0.067821 BFGS: 286 10:17:16 -372.338203 0.024681 BFGS: 287 10:17:17 -372.338335 0.022256 BFGS: 288 10:17:18 -372.338422 0.022032 BFGS: 289 10:17:19 -372.338544 0.020159 BFGS: 290 10:17:20 -372.338653 0.023927 BFGS: 291 10:17:21 -372.338782 0.020338 BFGS: 292 10:17:22 -372.338962 0.020848 BFGS: 293 10:17:24 -372.339163 0.022229 BFGS: 294 10:17:25 -372.339419 0.027761 BFGS: 295 10:17:26 -372.339843 0.044294 BFGS: 296 10:17:27 -372.340589 0.057788 BFGS: 297 10:17:29 -372.341623 0.064144 BFGS: 298 10:17:30 -372.342518 0.049292 BFGS: 299 10:17:31 -372.342388 0.031659 BFGS: 300 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-372.412440 0.019286 BFGS: 6792 10:58:39 -372.414498 0.009568 BFGS: 6793 10:58:39 -372.414099 0.013039 BFGS: 6794 10:58:39 -372.414470 0.007798 BFGS: 6795 10:58:40 -372.413659 0.011795 BFGS: 6796 10:58:40 -372.414770 0.008057 BFGS: 6797 10:58:40 -372.414819 0.008231 BFGS: 6798 10:58:41 -372.414859 0.009225 BFGS: 6799 10:58:41 -372.414914 0.009974 BFGS: 6800 10:58:42 -372.412436 0.019045 BFGS: 6801 10:58:42 -372.414491 0.009615 BFGS: 6802 10:58:43 -372.414108 0.013019 BFGS: 6803 10:58:43 -372.414475 0.007761 BFGS: 6804 10:58:43 -372.413651 0.011814 BFGS: 6805 10:58:43 -372.414775 0.008139 BFGS: 6806 10:58:43 -372.414812 0.008303 BFGS: 6807 10:58:44 -372.414863 0.009322 BFGS: 6808 10:58:44 -372.414918 0.010081 BFGS: 6809 10:58:44 -372.412432 0.018808 BFGS: 6810 10:58:44 -372.414483 0.009665 BFGS: 6811 10:58:44 -372.414118 0.012993 BFGS: 6812 10:58:44 -372.414481 0.007725 BFGS: 6813 10:58:45 -372.413650 0.011811 BFGS: 6814 10:58:45 -372.414779 0.008222 BFGS: 6815 10:58:45 -372.414806 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-372.411905 0.026428 BFGS: 8398 11:07:04 -372.414573 0.009258 BFGS: 8399 11:07:05 -372.413873 0.011667 BFGS: 8400 11:07:05 -372.414381 0.008367 BFGS: 8401 11:07:06 -372.413175 0.015199 BFGS: 8402 11:07:06 -372.414770 0.010311 BFGS: 8403 11:07:06 -372.414736 0.008801 BFGS: 8404 11:07:07 -372.414880 0.010942 BFGS: 8405 11:07:07 -372.414880 0.007926 BFGS: 8406 11:07:08 -372.414911 0.011026 BFGS: 8407 11:07:08 -372.414903 0.007526 BFGS: 8408 11:07:08 -372.414912 0.007160 BFGS: 8409 11:07:09 -372.414872 0.010250 BFGS: 8410 11:07:09 -372.414897 0.010724 BFGS: 8411 11:07:10 -372.411813 0.020334 BFGS: 8412 11:07:10 -372.414441 0.010268 BFGS: 8413 11:07:10 -372.413844 0.022194 BFGS: 8414 11:07:10 -372.414376 0.008040 BFGS: 8415 11:07:11 -372.413337 0.014891 BFGS: 8416 11:07:11 -372.414750 0.008712 BFGS: 8417 11:07:11 -372.414775 0.009202 BFGS: 8418 11:07:12 -372.414859 0.010635 BFGS: 8419 11:07:12 -372.414907 0.007683 BFGS: 8420 11:07:12 -372.414892 0.011046 BFGS: 8421 11:07:13 -372.414909 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-372.414910 0.007378 BFGS: 8471 11:07:28 -372.414829 0.010073 BFGS: 8472 11:07:28 -372.414875 0.010717 BFGS: 8473 11:07:28 -372.412243 0.022952 BFGS: 8474 11:07:29 -372.414542 0.009717 BFGS: 8475 11:07:29 -372.413866 0.017499 BFGS: 8476 11:07:29 -372.414433 0.010533 BFGS: 8477 11:07:30 -372.413466 0.017174 BFGS: 8478 11:07:30 -372.414789 0.009642 BFGS: 8479 11:07:30 -372.414767 0.008879 BFGS: 8480 11:07:31 -372.414881 0.010826 BFGS: 8481 11:07:31 -372.414892 0.007834 BFGS: 8482 11:07:31 -372.414906 0.011096 BFGS: 8483 11:07:32 -372.414911 0.007312 BFGS: 8484 11:07:32 -372.414913 0.011163 BFGS: 8485 11:07:33 -372.414914 0.007084 BFGS: 8486 11:07:33 -372.414915 0.011180 BFGS: 8487 11:07:33 -372.414915 0.007010 BFGS: 8488 11:07:34 -372.414915 0.006975 BFGS: 8489 11:07:34 -372.414913 0.010941 BFGS: 8490 11:07:34 -372.414915 0.011038 BFGS: 8491 11:07:34 -372.414831 0.010281 BFGS: 8492 11:07:35 -372.414899 0.007681 BFGS: 8493 11:07:35 -372.414851 0.009619 BFGS: 8494 11:07:35 -372.414900 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-372.414884 0.007435 BFGS: 8617 11:08:10 -372.414437 0.014097 BFGS: 8618 11:08:10 -372.414736 0.008633 BFGS: 8619 11:08:11 -372.413694 0.019294 BFGS: 8620 11:08:11 -372.414884 0.007420 BFGS: 8621 11:08:12 -372.414426 0.014178 BFGS: 8622 11:08:12 -372.414731 0.008614 BFGS: 8623 11:08:12 -372.413646 0.019590 BFGS: 8624 11:08:12 -372.414883 0.007405 BFGS: 8625 11:08:12 -372.414416 0.014256 BFGS: 8626 11:08:12 -372.414726 0.008644 BFGS: 8627 11:08:13 -372.413598 0.019877 BFGS: 8628 11:08:13 -372.414883 0.007389 BFGS: 8629 11:08:13 -372.414406 0.014330 BFGS: 8630 11:08:13 -372.414721 0.008673 BFGS: 8631 11:08:14 -372.413550 0.020155 BFGS: 8632 11:08:14 -372.414883 0.007374 BFGS: 8633 11:08:15 -372.414396 0.014401 BFGS: 8634 11:08:15 -372.414716 0.008700 BFGS: 8635 11:08:15 -372.413501 0.020425 BFGS: 8636 11:08:16 -372.414883 0.007360 BFGS: 8637 11:08:16 -372.414387 0.014467 BFGS: 8638 11:08:16 -372.414711 0.008726 BFGS: 8639 11:08:17 -372.413452 0.020687 BFGS: 8640 11:08:17 -372.414883 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-372.414299 0.014829 BFGS: 8690 11:08:27 -372.414660 0.008885 BFGS: 8691 11:08:28 -372.412927 0.022557 BFGS: 8692 11:08:28 -372.414889 0.007103 BFGS: 8693 11:08:28 -372.414309 0.014602 BFGS: 8694 11:08:29 -372.414662 0.008804 BFGS: 8695 11:08:29 -372.412919 0.022540 BFGS: 8696 11:08:29 -372.414887 0.007125 BFGS: 8697 11:08:29 -372.414298 0.014705 BFGS: 8698 11:08:30 -372.414656 0.008850 BFGS: 8699 11:08:31 -372.412932 0.022411 BFGS: 8700 11:08:31 -372.414892 0.007024 BFGS: 8701 11:08:31 -372.414319 0.014297 BFGS: 8702 11:08:32 -372.414663 0.008698 BFGS: 8703 11:08:32 -372.412911 0.022463 BFGS: 8704 11:08:32 -372.414886 0.007128 BFGS: 8705 11:08:33 -372.414287 0.014726 BFGS: 8706 11:08:33 -372.414649 0.008872 BFGS: 8707 11:08:33 -372.412947 0.022218 BFGS: 8708 11:08:34 -372.414898 0.006872 BFGS: 8709 11:08:34 -372.414349 0.013693 BFGS: 8710 11:08:34 -372.414672 0.008465 BFGS: 8711 11:08:35 -372.412880 0.022504 BFGS: 8712 11:08:35 -372.414877 0.007254 BFGS: 8713 11:08:35 -372.414246 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-372.414631 0.009903 BFGS: 8763 11:08:44 -372.413812 0.020990 BFGS: 8764 11:08:44 -372.414484 0.010963 BFGS: 8765 11:08:45 -372.413178 0.020434 BFGS: 8766 11:08:45 -372.414836 0.008149 BFGS: 8767 11:08:45 -372.414728 0.008779 BFGS: 8768 11:08:45 -372.414909 0.009271 BFGS: 8769 11:08:45 -372.414869 0.007427 BFGS: 8770 11:08:45 -372.414907 0.006629 BFGS: 8771 11:08:46 -372.414798 0.007250 BFGS: 8772 11:08:46 -372.414858 0.008368 BFGS: 8773 11:08:46 -372.411963 0.025961 BFGS: 8774 11:08:46 -372.414599 0.010204 BFGS: 8775 11:08:46 -372.413770 0.021407 BFGS: 8776 11:08:46 -372.414471 0.011091 BFGS: 8777 11:08:46 -372.413166 0.020391 BFGS: 8778 11:08:46 -372.414830 0.007985 BFGS: 8779 11:08:46 -372.414732 0.008692 BFGS: 8780 11:08:47 -372.414905 0.009269 BFGS: 8781 11:08:47 -372.414874 0.007403 BFGS: 8782 11:08:47 -372.414911 0.006454 BFGS: 8783 11:08:47 -372.414822 0.007675 BFGS: 8784 11:08:47 -372.414870 0.008618 BFGS: 8785 11:08:47 -372.411900 0.026037 BFGS: 8786 11:08:47 -372.414572 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-372.411771 0.026133 BFGS: 8836 11:09:01 -372.414576 0.010246 BFGS: 8837 11:09:01 -372.413685 0.024266 BFGS: 8838 11:09:01 -372.414446 0.011384 BFGS: 8839 11:09:02 -372.413052 0.020563 BFGS: 8840 11:09:02 -372.414825 0.008220 BFGS: 8841 11:09:03 -372.414718 0.008843 BFGS: 8842 11:09:03 -372.414906 0.009867 BFGS: 8843 11:09:03 -372.414871 0.007697 BFGS: 8844 11:09:03 -372.414911 0.006814 BFGS: 8845 11:09:04 -372.414810 0.007742 BFGS: 8846 11:09:04 -372.414865 0.008955 BFGS: 8847 11:09:04 -372.411785 0.025936 BFGS: 8848 11:09:05 -372.414559 0.010366 BFGS: 8849 11:09:05 -372.413672 0.024995 BFGS: 8850 11:09:05 -372.414440 0.011413 BFGS: 8851 11:09:06 -372.413099 0.020221 BFGS: 8852 11:09:06 -372.414819 0.008191 BFGS: 8853 11:09:07 -372.414728 0.008838 BFGS: 8854 11:09:07 -372.414901 0.009874 BFGS: 8855 11:09:08 -372.414878 0.007647 BFGS: 8856 11:09:08 -372.414916 0.006546 BFGS: 8857 11:09:09 -372.414849 0.008711 BFGS: 8858 11:09:09 -372.414886 0.009500 BFGS: 8859 11:09:09 -372.411791 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0.012971 BFGS: 9882 11:14:01 -372.412139 0.024803 BFGS: 9883 11:14:01 -372.414439 0.010863 BFGS: 9884 11:14:01 -372.414001 0.018631 BFGS: 9885 11:14:01 -372.414438 0.007750 BFGS: 9886 11:14:01 -372.413490 0.012711 BFGS: 9887 11:14:01 -372.414774 0.010606 BFGS: 9888 11:14:02 -372.414772 0.009973 BFGS: 9889 11:14:02 -372.414875 0.012394 BFGS: 9890 11:14:02 -372.414902 0.008877 BFGS: 9891 11:14:02 -372.414904 0.012796 BFGS: 9892 11:14:02 -372.414920 0.008596 BFGS: 9893 11:14:02 -372.414915 0.012901 BFGS: 9894 11:14:02 -372.414918 0.012941 BFGS: 9895 11:14:02 -372.412148 0.026380 BFGS: 9896 11:14:02 -372.414447 0.010685 BFGS: 9897 11:14:02 -372.414001 0.017583 BFGS: 9898 11:14:02 -372.414438 0.007714 BFGS: 9899 11:14:03 -372.413500 0.012555 BFGS: 9900 11:14:03 -372.414773 0.010786 BFGS: 9901 11:14:03 -372.414775 0.009843 BFGS: 9902 11:14:03 -372.414874 0.012412 BFGS: 9903 11:14:03 -372.414904 0.008807 BFGS: 9904 11:14:03 -372.414903 0.012761 BFGS: 9905 11:14:03 -372.414919 0.012949 BFGS: 9906 11:14:03 -372.412135 0.026025 BFGS: 9907 11:14:03 -372.414441 0.010743 BFGS: 9908 11:14:03 -372.414000 0.018117 BFGS: 9909 11:14:04 -372.414437 0.007772 BFGS: 9910 11:14:04 -372.413492 0.012673 BFGS: 9911 11:14:04 -372.414773 0.010664 BFGS: 9912 11:14:04 -372.414773 0.009883 BFGS: 9913 11:14:04 -372.414874 0.012363 BFGS: 9914 11:14:04 -372.414903 0.008823 BFGS: 9915 11:14:04 -372.414904 0.012745 BFGS: 9916 11:14:04 -372.414920 0.012950 BFGS: 9917 11:14:04 -372.412133 0.024987 BFGS: 9918 11:14:04 -372.414438 0.010832 BFGS: 9919 11:14:04 -372.413999 0.018503 BFGS: 9920 11:14:05 -372.414437 0.007766 BFGS: 9921 11:14:05 -372.413487 0.012761 BFGS: 9922 11:14:05 -372.414774 0.010611 BFGS: 9923 11:14:05 -372.414771 0.009954 BFGS: 9924 11:14:05 -372.414875 0.012383 BFGS: 9925 11:14:05 -372.414901 0.008870 BFGS: 9926 11:14:05 -372.414905 0.012781 BFGS: 9927 11:14:05 -372.414920 0.008477 BFGS: 9928 11:14:06 -372.414914 0.012870 BFGS: 9929 11:14:06 -372.414918 0.012912 BFGS: 9930 11:14:06 -372.412142 0.026765 BFGS: 9931 11:14:06 -372.414447 0.010643 BFGS: 9932 11:14:06 -372.413999 0.017626 BFGS: 9933 11:14:06 -372.414436 0.007732 BFGS: 9934 11:14:06 -372.413497 0.012602 BFGS: 9935 11:14:06 -372.414773 0.010781 BFGS: 9936 11:14:06 -372.414775 0.009815 BFGS: 9937 11:14:06 -372.414874 0.012390 BFGS: 9938 11:14:07 -372.414904 0.008790 BFGS: 9939 11:14:07 -372.414903 0.012738 BFGS: 9940 11:14:07 -372.414919 0.012924 BFGS: 9941 11:14:07 -372.412130 0.026158 BFGS: 9942 11:14:07 -372.414441 0.010717 BFGS: 9943 11:14:07 -372.413997 0.018015 BFGS: 9944 11:14:07 -372.414436 0.007777 BFGS: 9945 11:14:07 -372.413489 0.012713 BFGS: 9946 11:14:07 -372.414774 0.010672 BFGS: 9947 11:14:08 -372.414772 0.009870 BFGS: 9948 11:14:08 -372.414875 0.012359 BFGS: 9949 11:14:08 -372.414902 0.008820 BFGS: 9950 11:14:08 -372.414904 0.012738 BFGS: 9951 11:14:09 -372.414920 0.008522 BFGS: 9952 11:14:09 -372.414915 0.012837 BFGS: 9953 11:14:10 -372.414918 0.012875 BFGS: 9954 11:14:10 -372.412133 0.026925 BFGS: 9955 11:14:10 -372.414446 0.010607 BFGS: 9956 11:14:10 -372.413996 0.017263 BFGS: 9957 11:14:10 -372.414435 0.007756 BFGS: 9958 11:14:10 -372.413494 0.012671 BFGS: 9959 11:14:11 -372.414773 0.010785 BFGS: 9960 11:14:11 -372.414775 0.009792 BFGS: 9961 11:14:11 -372.414874 0.012374 BFGS: 9962 11:14:11 -372.414904 0.008772 BFGS: 9963 11:14:11 -372.414903 0.012715 BFGS: 9964 11:14:11 -372.414919 0.012897 BFGS: 9965 11:14:12 -372.412124 0.026451 BFGS: 9966 11:14:12 -372.414441 0.010676 BFGS: 9967 11:14:12 -372.413995 0.017800 BFGS: 9968 11:14:13 -372.414435 0.007792 BFGS: 9969 11:14:13 -372.413487 0.012754 BFGS: 9970 11:14:13 -372.414773 0.010678 BFGS: 9971 11:14:13 -372.414772 0.009842 BFGS: 9972 11:14:14 -372.414875 0.012340 BFGS: 9973 11:14:14 -372.414902 0.008802 BFGS: 9974 11:14:14 -372.414904 0.012712 BFGS: 9975 11:14:15 -372.414920 0.008447 BFGS: 9976 11:14:15 -372.414914 0.012803 BFGS: 9977 11:14:15 -372.414918 0.012843 BFGS: 9978 11:14:16 -372.412128 0.027270 BFGS: 9979 11:14:16 -372.414446 0.010569 BFGS: 9980 11:14:16 -372.413994 0.017265 BFGS: 9981 11:14:17 -372.414434 0.007772 BFGS: 9982 11:14:17 -372.413491 0.012716 BFGS: 9983 11:14:18 -372.414772 0.010775 BFGS: 9984 11:14:18 -372.414775 0.009763 BFGS: 9985 11:14:18 -372.414874 0.012347 BFGS: 9986 11:14:19 -372.414903 0.008750 BFGS: 9987 11:14:19 -372.414903 0.012685 BFGS: 9988 11:14:19 -372.414919 0.012866 BFGS: 9989 11:14:20 -372.412119 0.026596 BFGS: 9990 11:14:20 -372.414440 0.010650 BFGS: 9991 11:14:20 -372.413993 0.017722 BFGS: 9992 11:14:21 -372.414435 0.007798 BFGS: 9993 11:14:21 -372.413484 0.012794 BFGS: 9994 11:14:21 -372.414774 0.010675 BFGS: 9995 11:14:22 -372.414772 0.009825 BFGS: 9996 11:14:22 -372.414875 0.012326 BFGS: 9997 11:14:22 -372.414902 0.008791 BFGS: 9998 11:14:23 -372.414905 0.012694 BFGS: 9999 11:14:23 -372.414920 0.008398 BFGS: 10000 11:14:23 -372.414914 0.012779 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.012925972352113766 eV/Angstrom Maximum stress component: 0.00022294881419161145 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', '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', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.92898204 0.25 0.19403222] [0.57101796 0.75 0.69403222] [0.07101796 0.75 0.80596778] [0.42898204 0.25 0.30596778] [0.32581307 0.25 0.83542748] [0.17418693 0.75 0.33542748] [0.67418693 0.75 0.16457252] [0.82581307 0.25 0.66457252] [0.93244804 0.95138172 0.7903064 ] [0.56755196 0.04861828 0.2903064 ] [0.06755196 0.45138172 0.2096936 ] [0.43244804 0.54861828 0.7096936 ] [0.06755196 0.04861828 0.2096936 ] [0.43244804 0.95138172 0.7096936 ] [0.93244804 0.54861828 0.7903064 ] [0.56755196 0.45138172 0.2903064 ] [0.824386 0.93695435 0.24216292] [0.675614 0.06304565 0.74216292] [0.175614 0.43695435 0.75783708] [0.324386 0.56304565 0.25783708] [0.175614 0.06304565 0.75783708] [0.324386 0.93695435 0.25783708] [0.824386 0.56304565 0.24216292] [0.675614 0.43695435 0.74216292] [0.91695442 0.25 0.00113667] [0.58304558 0.75 0.50113667] [0.08304558 0.75 0.99886333] [0.41695442 0.25 0.49886333] [0.31659699 0.25 0.03374717] [0.18340301 0.75 0.53374717] [0.68340301 0.75 0.96625283] [0.81659699 0.25 0.46625283] [0.06999171 0.85817824 0.70632035] [0.43000829 0.14182176 0.20632035] [0.93000829 0.35817824 0.29367965] [0.56999171 0.64182176 0.79367965] [0.93000829 0.14182176 0.29367965] [0.56999171 0.85817824 0.79367965] [0.06999171 0.64182176 0.70632035] [0.43000829 0.35817824 0.20632035] [0.96033694 0.89282231 0.93355524] [0.53966306 0.10717769 0.43355524] [0.03966306 0.39282231 0.06644476] [0.46033694 0.60717769 0.56644476] [0.03966306 0.10717769 0.06644476] [0.46033694 0.89282231 0.56644476] [0.96033694 0.60717769 0.93355524] [0.53966306 0.39282231 0.43355524] [0.88963771 0.89543731 0.71589985] [0.61036229 0.10456269 0.21589985] [0.11036229 0.39543731 0.28410015] [0.38963771 0.60456269 0.78410015] [0.11036229 0.10456269 0.28410015] [0.38963771 0.89543731 0.78410015] [0.88963771 0.60456269 0.71589985] [0.61036229 0.39543731 0.21589985] [0.95384695 0.04960144 0.69306006] [0.54615305 0.95039856 0.19306006] [0.04615305 0.54960144 0.30693994] [0.45384695 0.45039856 0.80693994] [0.04615305 0.95039856 0.30693994] [0.45384695 0.04960144 0.80693994] [0.95384695 0.45039856 0.69306006] [0.54615305 0.54960144 0.19306006] [0.67670595 0.64204781 0.26496257] [0.82329405 0.35795219 0.76496257] [0.32329405 0.14204781 0.73503743] [0.17670595 0.85795219 0.23503743] [0.32329405 0.35795219 0.73503743] [0.17670595 0.64204781 0.23503743] [0.67670595 0.85795219 0.26496257] [0.82329405 0.14204781 0.76496257] [0.80410566 0.92469748 0.05678381] [0.69589434 0.07530252 0.55678381] [0.19589434 0.42469748 0.94321619] [0.30410566 0.57530252 0.44321619] [0.19589434 0.07530252 0.94321619] [0.30410566 0.92469748 0.44321619] [0.80410566 0.57530252 0.05678381] [0.69589434 0.42469748 0.55678381] [0.87490758 0.90464912 0.27378501] [0.62509242 0.09535088 0.77378501] [0.12509242 0.40464912 0.72621499] [0.37490758 0.59535088 0.22621499] [0.12509242 0.09535088 0.72621499] [0.37490758 0.90464912 0.22621499] [0.87490758 0.59535088 0.27378501] [0.62509242 0.40464912 0.77378501] [0.79162028 0.94386238 0.39772904] [0.70837972 0.05613762 0.89772904] [0.20837972 0.44386238 0.60227096] [0.29162028 0.55613762 0.10227096] [0.20837972 0.05613762 0.60227096] [0.29162028 0.94386238 0.10227096] [0.79162028 0.55613762 0.39772904] [0.70837972 0.44386238 0.89772904] [0.03149351 0.25 0.70215109] [0.46850649 0.75 0.20215109] [0.96850649 0.75 0.29784891] [0.53149351 0.25 0.79784891] [0.21983618 0.25 0.24970339] [0.28016382 0.75 0.74970339] [0.78016382 0.75 0.75029661] [0.71983618 0.25 0.25029661]] cellpar = Cell([[20.56928988400867, -6.988096010531372e-36, 0.0], [-7.766652543683788e-39, 8.600587527381748, 0.0], [0.0, 0.0, 5.432941080882876]]) forces = [[ 2.65856317e-03 8.89279907e-25 8.76976290e-03] [-2.65856317e-03 8.89279907e-25 8.76976290e-03] [-2.65856317e-03 -8.89279907e-25 -8.76976290e-03] [ 2.65856317e-03 -8.89279907e-25 -8.76976290e-03] [-1.90884083e-04 8.89279907e-25 -3.33150704e-04] [ 1.90884083e-04 -3.55711963e-24 -3.33150704e-04] [ 1.90884083e-04 -8.89279907e-25 3.33150704e-04] [-1.90884083e-04 1.77855981e-24 3.33150704e-04] [ 6.69937904e-04 1.29175510e-03 -2.29691417e-04] [-6.69937904e-04 -1.29175510e-03 -2.29691417e-04] [-6.69937904e-04 1.29175510e-03 2.29691417e-04] [ 6.69937904e-04 -1.29175510e-03 2.29691417e-04] [-6.69937904e-04 -1.29175510e-03 2.29691417e-04] [ 6.69937904e-04 1.29175510e-03 2.29691417e-04] [ 6.69937904e-04 -1.29175510e-03 -2.29691417e-04] [-6.69937904e-04 1.29175510e-03 -2.29691417e-04] [-1.76439601e-03 3.35230230e-04 3.22745464e-05] [ 1.76439601e-03 -3.35230230e-04 3.22745464e-05] [ 1.76439601e-03 3.35230230e-04 -3.22745464e-05] [-1.76439601e-03 -3.35230230e-04 -3.22745464e-05] [ 1.76439601e-03 -3.35230230e-04 -3.22745464e-05] [-1.76439601e-03 3.35230230e-04 -3.22745464e-05] [-1.76439601e-03 -3.35230230e-04 3.22745464e-05] [ 1.76439601e-03 3.35230230e-04 3.22745464e-05] [-3.99108657e-04 4.44639954e-25 -1.29259724e-02] [ 3.99108657e-04 1.77855981e-24 -1.29259724e-02] [ 3.99108657e-04 -4.44639954e-25 1.29259724e-02] [-3.99108657e-04 8.89279907e-25 1.29259724e-02] [-1.76925453e-04 -8.89279907e-25 -1.01982743e-03] [ 1.76925453e-04 -1.33391986e-24 -1.01982743e-03] [ 1.76925453e-04 8.89279907e-25 1.01982743e-03] [-1.76925453e-04 1.33391986e-24 1.01982743e-03] [ 9.82354013e-05 6.46169625e-04 -1.32105353e-03] [-9.82354013e-05 -6.46169625e-04 -1.32105353e-03] [-9.82354013e-05 6.46169625e-04 1.32105353e-03] [ 9.82354013e-05 -6.46169625e-04 1.32105353e-03] [-9.82354013e-05 -6.46169625e-04 1.32105353e-03] [ 9.82354013e-05 6.46169625e-04 1.32105353e-03] [ 9.82354013e-05 -6.46169625e-04 -1.32105353e-03] [-9.82354013e-05 6.46169625e-04 -1.32105353e-03] [ 4.99381735e-04 -6.34477800e-04 -7.06858757e-04] [-4.99381735e-04 6.34477800e-04 -7.06858757e-04] [-4.99381735e-04 -6.34477800e-04 7.06858757e-04] [ 4.99381735e-04 6.34477800e-04 7.06858757e-04] [-4.99381735e-04 6.34477800e-04 7.06858757e-04] [ 4.99381735e-04 -6.34477800e-04 7.06858757e-04] [ 4.99381735e-04 6.34477800e-04 -7.06858757e-04] [-4.99381735e-04 -6.34477800e-04 -7.06858757e-04] [-1.13161507e-03 -1.20847392e-03 -8.70227756e-06] [ 1.13161507e-03 1.20847392e-03 -8.70227756e-06] [ 1.13161507e-03 -1.20847392e-03 8.70227756e-06] [-1.13161507e-03 1.20847392e-03 8.70227756e-06] [ 1.13161507e-03 1.20847392e-03 8.70227756e-06] [-1.13161507e-03 -1.20847392e-03 8.70227756e-06] [-1.13161507e-03 1.20847392e-03 -8.70227756e-06] [ 1.13161507e-03 -1.20847392e-03 -8.70227756e-06] [ 2.16075821e-04 1.59752652e-03 -7.51800404e-04] [-2.16075821e-04 -1.59752652e-03 -7.51800404e-04] [-2.16075821e-04 1.59752652e-03 7.51800404e-04] [ 2.16075821e-04 -1.59752652e-03 7.51800404e-04] [-2.16075821e-04 -1.59752652e-03 7.51800404e-04] [ 2.16075821e-04 1.59752652e-03 7.51800404e-04] [ 2.16075821e-04 -1.59752652e-03 -7.51800404e-04] [-2.16075821e-04 1.59752652e-03 -7.51800404e-04] [-4.74866961e-04 1.57116970e-04 2.54996859e-04] [ 4.74866961e-04 -1.57116970e-04 2.54996859e-04] [ 4.74866961e-04 1.57116970e-04 -2.54996859e-04] [-4.74866961e-04 -1.57116970e-04 -2.54996859e-04] [ 4.74866961e-04 -1.57116970e-04 -2.54996859e-04] [-4.74866961e-04 1.57116970e-04 -2.54996859e-04] [-4.74866961e-04 -1.57116970e-04 2.54996859e-04] [ 4.74866961e-04 1.57116970e-04 2.54996859e-04] [-1.01495978e-03 -1.08097617e-04 2.17905225e-04] [ 1.01495978e-03 1.08097617e-04 2.17905225e-04] [ 1.01495978e-03 -1.08097617e-04 -2.17905225e-04] [-1.01495978e-03 1.08097617e-04 -2.17905225e-04] [ 1.01495978e-03 1.08097617e-04 -2.17905225e-04] [-1.01495978e-03 -1.08097617e-04 -2.17905225e-04] [-1.01495978e-03 1.08097617e-04 2.17905225e-04] [ 1.01495978e-03 -1.08097617e-04 2.17905225e-04] [ 2.78049714e-03 -1.45597091e-04 -2.25427973e-04] [-2.78049714e-03 1.45597091e-04 -2.25427973e-04] [-2.78049714e-03 -1.45597091e-04 2.25427973e-04] [ 2.78049714e-03 1.45597091e-04 2.25427973e-04] [-2.78049714e-03 1.45597091e-04 2.25427973e-04] [ 2.78049714e-03 -1.45597091e-04 2.25427973e-04] [ 2.78049714e-03 1.45597091e-04 -2.25427973e-04] [-2.78049714e-03 -1.45597091e-04 -2.25427973e-04] [-2.68745953e-04 -3.57660182e-04 9.36292571e-04] [ 2.68745953e-04 3.57660182e-04 9.36292571e-04] [ 2.68745953e-04 -3.57660182e-04 -9.36292571e-04] [-2.68745953e-04 3.57660182e-04 -9.36292571e-04] [ 2.68745953e-04 3.57660182e-04 -9.36292571e-04] [-2.68745953e-04 -3.57660182e-04 -9.36292571e-04] [-2.68745953e-04 3.57660182e-04 9.36292571e-04] [ 2.68745953e-04 -3.57660182e-04 9.36292571e-04] [-5.66056683e-03 -8.89279907e-25 2.76821983e-03] [ 5.66056683e-03 -8.89279907e-25 2.76821983e-03] [ 5.66056683e-03 8.89279907e-25 -2.76821983e-03] [-5.66056683e-03 8.89279907e-25 -2.76821983e-03] [ 3.22390320e-05 -1.09527092e-41 -2.88551422e-04] [-3.22390320e-05 1.09527092e-41 -2.88551422e-04] [-3.22390320e-05 1.09527092e-41 2.88551422e-04] [ 3.22390320e-05 -1.09527092e-41 2.88551422e-04]] stress = [-9.97018572e-05 4.55724434e-05 -2.22948814e-04 0.00000000e+00 0.00000000e+00 2.92235482e-28] energy per atom = -3.555935089989831 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0