element(s): ['B', 'H', 'O'] AFLOW prototype label: ABC2_cP96_218_i_i_2i Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9668', '0.78309535', '0.9183749', '0.30745395', '0.069549268', '0.88977017', '0.3334457', '0.91925349', '0.8319786', '0.29979828', '0.67817679', '0.85471131', '0.42651928'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'H', 'O', 'O'] representative atom coordinates = [[0.78309535 0.9183749 0.30745395] [0.06954927 0.88977017 0.3334457 ] [0.91925349 0.8319786 0.29979828] [0.67817679 0.85471131 0.42651928]] spacegroup = 218 cell = [[8.9668, 0, 0], [0, 8.9668, 0], [0, 0, 8.9668]] ========================================= Step Time Energy fmax BFGS: 0 18:39:03 -227.372999 17.3456 BFGS: 1 18:39:04 -257.515187 14.2640 BFGS: 2 18:39:06 -264.101189 14.0576 BFGS: 3 18:39:07 -268.007285 13.8462 BFGS: 4 18:39:09 -271.326893 13.6696 BFGS: 5 18:39:11 -274.227571 13.5101 BFGS: 6 18:39:12 -276.931235 13.3635 BFGS: 7 18:39:13 -279.506712 13.2264 BFGS: 8 18:39:15 -281.981902 13.0957 BFGS: 9 18:39:17 -284.378526 12.9730 BFGS: 10 18:39:18 -286.708256 12.8543 BFGS: 11 18:39:19 -288.980946 12.7424 BFGS: 12 18:39:20 -291.201645 12.6332 BFGS: 13 18:39:21 -293.376046 12.5299 BFGS: 14 18:39:22 -295.506765 12.4287 BFGS: 15 18:39:23 -297.597839 12.3326 BFGS: 16 18:39:25 -299.650991 12.2384 BFGS: 17 18:39:26 -301.669450 12.1487 BFGS: 18 18:39:27 -303.654620 12.0608 BFGS: 19 18:39:28 -305.609216 11.9768 BFGS: 20 18:39:28 -307.534505 11.8945 BFGS: 21 18:39:30 -309.432802 11.8158 BFGS: 22 18:39:31 -311.305306 11.7389 BFGS: 23 18:39:32 -313.154043 11.6652 BFGS: 24 18:39:33 -314.980227 11.5935 BFGS: 25 18:39:35 -316.785732 11.5249 BFGS: 26 18:39:37 -318.571881 11.4584 BFGS: 27 18:39:39 -320.340527 11.3949 BFGS: 28 18:39:40 -322.093183 11.3337 BFGS: 29 18:39:41 -323.831786 11.2752 BFGS: 30 18:39:42 -325.558075 11.2191 BFGS: 31 18:39:43 -327.274100 11.1656 BFGS: 32 18:39:44 -328.981778 11.1143 BFGS: 33 18:39:45 -330.683189 11.0653 BFGS: 34 18:39:46 -332.380254 11.0181 BFGS: 35 18:39:47 -334.074861 10.9727 BFGS: 36 18:39:49 -335.768592 10.9287 BFGS: 37 18:39:50 -337.462530 10.8855 BFGS: 38 18:39:52 -339.158593 10.8441 BFGS: 39 18:39:52 -340.859340 10.8048 BFGS: 40 18:39:53 -342.568372 10.7684 BFGS: 41 18:39:54 -344.290396 10.7356 BFGS: 42 18:39:56 -346.031866 10.7075 BFGS: 43 18:39:57 -347.801367 10.6848 BFGS: 44 18:39:59 -349.616973 10.6681 BFGS: 45 18:40:00 -351.483141 10.6600 BFGS: 46 18:40:02 -353.421810 10.6629 BFGS: 47 18:40:03 -355.457878 10.6762 BFGS: 48 18:40:04 -357.615029 10.7021 BFGS: 49 18:40:05 -359.913333 10.7406 BFGS: 50 18:40:06 -362.378676 10.7927 BFGS: 51 18:40:07 -365.020613 10.8629 BFGS: 52 18:40:08 -367.873147 10.9682 BFGS: 53 18:40:10 -370.969495 11.1596 BFGS: 54 18:40:12 -374.378677 11.5597 BFGS: 55 18:40:13 -377.909068 12.1784 BFGS: 56 18:40:14 -381.427741 12.6562 BFGS: 57 18:40:15 -387.180731 12.1912 BFGS: 58 18:40:16 -391.007807 10.6146 BFGS: 59 18:40:17 -393.753896 10.1704 BFGS: 60 18:40:19 -396.417144 9.8953 BFGS: 61 18:40:20 -399.061144 9.6760 BFGS: 62 18:40:21 -401.699091 9.4850 BFGS: 63 18:40:23 -404.338478 9.3050 BFGS: 64 18:40:24 -406.976885 9.1370 BFGS: 65 18:40:25 -409.607428 8.9729 BFGS: 66 18:40:27 -412.212190 8.8179 BFGS: 67 18:40:28 -414.778621 8.6674 BFGS: 68 18:40:29 -417.296694 8.5249 BFGS: 69 18:40:30 -419.752248 8.3874 BFGS: 70 18:40:32 -422.163078 8.2549 BFGS: 71 18:40:33 -424.470818 8.1317 BFGS: 72 18:40:34 -426.702223 8.0140 BFGS: 73 18:40:34 -428.924695 7.8877 BFGS: 74 18:40:35 -431.001923 7.7720 BFGS: 75 18:40:36 -433.013597 7.6751 BFGS: 76 18:40:37 -434.951533 7.5736 BFGS: 77 18:40:38 -436.845206 7.4769 BFGS: 78 18:40:40 -438.666375 7.3834 BFGS: 79 18:40:41 -440.470406 7.2839 BFGS: 80 18:40:42 -442.189954 7.1904 BFGS: 81 18:40:43 -443.867806 7.1090 BFGS: 82 18:40:44 -445.507865 7.0237 BFGS: 83 18:40:45 -447.127853 6.9355 BFGS: 84 18:40:46 -448.696641 6.8493 BFGS: 85 18:40:47 -450.235488 6.7697 BFGS: 86 18:40:48 -451.719156 6.6177 BFGS: 87 18:40:49 -453.160498 6.5314 BFGS: 88 18:40:50 -454.563679 6.4542 BFGS: 89 18:40:51 -455.939402 6.3751 BFGS: 90 18:40:53 -457.294674 6.3002 BFGS: 91 18:40:55 -458.631473 6.2204 BFGS: 92 18:40:56 -459.929089 6.0398 BFGS: 93 18:40:57 -461.230508 5.9136 BFGS: 94 18:40:58 -462.504814 5.8392 BFGS: 95 18:40:59 -463.761219 5.7726 BFGS: 96 18:41:00 -465.016556 5.7083 BFGS: 97 18:41:01 -466.248012 5.6471 BFGS: 98 18:41:01 -467.470466 5.5860 BFGS: 99 18:41:03 -468.685098 5.5250 BFGS: 100 18:41:03 -469.892870 5.4640 BFGS: 101 18:41:04 -471.094439 5.4026 BFGS: 102 18:41:05 -472.290206 5.3408 BFGS: 103 18:41:07 -473.480274 5.2781 BFGS: 104 18:41:07 -474.664380 5.2144 BFGS: 105 18:41:08 -475.841856 5.1492 BFGS: 106 18:41:09 -477.009089 5.0800 BFGS: 107 18:41:10 -478.167841 5.0120 BFGS: 108 18:41:10 -479.312806 4.9429 BFGS: 109 18:41:11 -480.438220 4.8668 BFGS: 110 18:41:12 -481.542084 4.7902 BFGS: 111 18:41:13 -482.625664 4.7133 BFGS: 112 18:41:14 -483.732725 4.6247 BFGS: 113 18:41:15 -484.776090 4.5539 BFGS: 114 18:41:15 -485.789145 4.4755 BFGS: 115 18:41:16 -486.827169 4.3879 BFGS: 116 18:41:17 -487.794547 4.3260 BFGS: 117 18:41:18 -488.732040 4.2540 BFGS: 118 18:41:19 -489.644214 4.1861 BFGS: 119 18:41:20 -490.533228 4.1227 BFGS: 120 18:41:21 -491.402151 4.0656 BFGS: 121 18:41:22 -492.230667 4.0098 BFGS: 122 18:41:23 -493.068827 3.9782 BFGS: 123 18:41:25 -493.908546 3.9569 BFGS: 124 18:41:26 -494.763907 3.9590 BFGS: 125 18:41:27 -495.707146 3.9910 BFGS: 126 18:41:28 -496.789135 4.0694 BFGS: 127 18:41:29 -498.073146 4.1681 BFGS: 128 18:41:30 -499.297962 3.9141 BFGS: 129 18:41:31 -500.177056 3.5222 BFGS: 130 18:41:31 -500.916823 3.2357 BFGS: 131 18:41:32 -501.579796 3.0324 BFGS: 132 18:41:33 -502.197765 2.8884 BFGS: 133 18:41:34 -502.759970 2.7476 BFGS: 134 18:41:35 -503.284773 2.6279 BFGS: 135 18:41:37 -503.777752 2.5187 BFGS: 136 18:41:37 -504.247492 2.4211 BFGS: 137 18:41:38 -504.697708 2.3314 BFGS: 138 18:41:39 -505.132603 2.2499 BFGS: 139 18:41:40 -505.553625 2.1572 BFGS: 140 18:41:41 -505.959787 2.1045 BFGS: 141 18:41:41 -506.356353 2.0461 BFGS: 142 18:41:42 -506.739731 1.9903 BFGS: 143 18:41:42 -507.110193 1.9241 BFGS: 144 18:41:43 -507.468049 1.8964 BFGS: 145 18:41:44 -507.808311 1.8399 BFGS: 146 18:41:45 -508.130785 1.8005 BFGS: 147 18:41:45 -508.436495 1.7777 BFGS: 148 18:41:46 -508.725618 1.7317 BFGS: 149 18:41:47 -508.998587 1.6977 BFGS: 150 18:41:48 -509.256768 1.6648 BFGS: 151 18:41:49 -509.501318 1.6322 BFGS: 152 18:41:50 -509.733690 1.5998 BFGS: 153 18:41:51 -509.955315 1.5676 BFGS: 154 18:41:52 -510.171184 1.5342 BFGS: 155 18:41:53 -510.384680 1.5040 BFGS: 156 18:41:54 -510.583187 1.4710 BFGS: 157 18:41:54 -510.817980 1.4445 BFGS: 158 18:41:56 -511.005186 1.4117 BFGS: 159 18:41:57 -511.183751 1.4191 BFGS: 160 18:41:58 -511.356875 1.4539 BFGS: 161 18:41:59 -511.498967 1.4785 BFGS: 162 18:42:02 -511.690712 1.4920 BFGS: 163 18:42:03 -511.806709 1.5122 BFGS: 164 18:42:04 -512.030379 1.5151 BFGS: 165 18:42:05 -512.222930 1.5256 BFGS: 166 18:42:06 -512.388446 1.5347 BFGS: 167 18:42:07 -512.553126 1.5433 BFGS: 168 18:42:08 -512.717205 1.5511 BFGS: 169 18:42:10 -512.880761 1.5574 BFGS: 170 18:42:11 -513.036755 1.5632 BFGS: 171 18:42:13 -513.197935 1.5350 BFGS: 172 18:42:14 -513.388704 1.5229 BFGS: 173 18:42:15 -513.543092 1.6309 BFGS: 174 18:42:16 -513.701705 1.5719 BFGS: 175 18:42:18 -513.860244 1.5221 BFGS: 176 18:42:20 -514.032319 1.5124 BFGS: 177 18:42:21 -514.192243 1.5138 BFGS: 178 18:42:24 -514.356565 1.5149 BFGS: 179 18:42:24 -514.517826 1.5151 BFGS: 180 18:42:25 -514.708701 1.5145 BFGS: 181 18:42:25 -514.865263 1.5120 BFGS: 182 18:42:26 -515.021965 1.5082 BFGS: 183 18:42:27 -515.184244 1.5023 BFGS: 184 18:42:28 -515.346022 1.4973 BFGS: 185 18:42:29 -515.507404 1.4923 BFGS: 186 18:42:30 -515.668405 1.4866 BFGS: 187 18:42:31 -515.828990 1.4802 BFGS: 188 18:42:33 -515.996639 1.4726 BFGS: 189 18:42:34 -516.156278 1.4634 BFGS: 190 18:42:35 -516.322719 1.4526 BFGS: 191 18:42:36 -516.480958 1.4389 BFGS: 192 18:42:37 -516.627766 1.4242 BFGS: 193 18:42:38 -516.784234 1.4052 BFGS: 194 18:42:38 -516.939463 1.3844 BFGS: 195 18:42:39 -517.093434 1.3610 BFGS: 196 18:42:40 -517.246069 1.3345 BFGS: 197 18:42:42 -517.397258 1.3045 BFGS: 198 18:42:44 -517.546867 1.2710 BFGS: 199 18:42:44 -517.694730 1.2338 BFGS: 200 18:42:45 -517.840627 1.1930 BFGS: 201 18:42:46 -517.984128 1.1485 BFGS: 202 18:42:47 -518.107571 1.1032 BFGS: 203 18:42:48 -518.244695 1.0227 BFGS: 204 18:42:49 -518.388454 0.9323 BFGS: 205 18:42:50 -518.513576 0.8893 BFGS: 206 18:42:51 -518.632848 0.8520 BFGS: 207 18:42:52 -518.741787 0.7472 BFGS: 208 18:42:52 -518.841879 0.7486 BFGS: 209 18:42:52 -518.932831 0.7691 BFGS: 210 18:42:53 -519.015920 0.7727 BFGS: 211 18:42:54 -519.088940 0.7468 BFGS: 212 18:42:55 -519.151883 0.7557 BFGS: 213 18:42:57 -519.218914 0.7330 BFGS: 214 18:42:58 -519.262316 0.6228 BFGS: 215 18:42:59 -519.295186 0.6242 BFGS: 216 18:43:00 -519.302724 0.4984 BFGS: 217 18:43:01 -519.318422 0.4926 BFGS: 218 18:43:02 -519.372001 0.3525 BFGS: 219 18:43:04 -519.400619 0.4404 BFGS: 220 18:43:05 -519.409582 0.4107 BFGS: 221 18:43:06 -519.422025 0.3855 BFGS: 222 18:43:08 -519.429129 0.3651 BFGS: 223 18:43:09 -519.436694 0.3969 BFGS: 224 18:43:10 -519.457322 0.4619 BFGS: 225 18:43:10 -519.461295 0.4522 BFGS: 226 18:43:11 -519.467774 0.3923 BFGS: 227 18:43:12 -519.471127 0.2274 BFGS: 228 18:43:13 -519.474241 0.2368 BFGS: 229 18:43:14 -519.466678 0.2815 BFGS: 230 18:43:14 -519.467896 0.2817 BFGS: 231 18:43:16 -519.471645 0.2976 BFGS: 232 18:43:16 -519.472817 0.3021 BFGS: 233 18:43:17 -519.471070 0.3836 BFGS: 234 18:43:18 -519.473451 0.3478 BFGS: 235 18:43:19 -519.473187 0.3011 BFGS: 236 18:43:20 -519.475050 0.2704 BFGS: 237 18:43:21 -519.475077 0.2966 BFGS: 238 18:43:22 -519.475818 0.2953 BFGS: 239 18:43:23 -519.476417 0.3087 BFGS: 240 18:43:23 -519.476701 0.2923 BFGS: 241 18:43:23 -519.476497 0.2969 BFGS: 242 18:43:24 -519.476942 0.2950 BFGS: 243 18:43:25 -519.476966 0.3020 BFGS: 244 18:43:25 -519.477280 0.2942 BFGS: 245 18:43:26 -519.477464 0.2938 BFGS: 246 18:43:26 -519.469162 0.4828 BFGS: 247 18:43:27 -519.472656 0.3861 BFGS: 248 18:43:28 -519.459582 0.3203 BFGS: 249 18:43:29 -519.474914 0.3015 BFGS: 250 18:43:31 -519.455294 0.5203 BFGS: 251 18:43:31 -519.471415 0.3944 BFGS: 252 18:43:33 -519.449891 0.3369 BFGS: 253 18:43:34 -519.472746 0.3072 BFGS: 254 18:43:35 -519.441274 0.5561 BFGS: 255 18:43:36 -519.470030 0.4012 BFGS: 256 18:43:37 -519.440397 0.3515 BFGS: 257 18:43:38 -519.470484 0.3124 BFGS: 258 18:43:38 -519.428964 0.5850 BFGS: 259 18:43:39 -519.469142 0.4045 BFGS: 260 18:43:40 -519.432268 0.3630 BFGS: 261 18:43:40 -519.468328 0.3169 BFGS: 262 18:43:41 -519.418537 0.6080 BFGS: 263 18:43:42 -519.468638 0.4061 BFGS: 264 18:43:42 -519.425614 0.3719 BFGS: 265 18:43:42 -519.466399 0.3206 BFGS: 266 18:43:43 -519.409762 0.6265 BFGS: 267 18:43:44 -519.468382 0.4068 BFGS: 268 18:43:45 -519.420263 0.3788 BFGS: 269 18:43:47 -519.464725 0.3237 BFGS: 270 18:43:48 -519.402330 0.6414 BFGS: 271 18:43:49 -519.468278 0.4068 BFGS: 272 18:43:50 -519.415976 0.3841 BFGS: 273 18:43:51 -519.463283 0.3263 BFGS: 274 18:43:52 -519.395950 0.6537 BFGS: 275 18:43:53 -519.468270 0.4065 BFGS: 276 18:43:54 -519.412523 0.3883 BFGS: 277 18:43:54 -519.462038 0.3284 BFGS: 278 18:43:55 -519.390380 0.6641 BFGS: 279 18:43:55 -519.468320 0.4060 BFGS: 280 18:43:56 -519.409709 0.3917 BFGS: 281 18:43:56 -519.460952 0.3302 BFGS: 282 18:43:57 -519.385428 0.6730 BFGS: 283 18:43:58 -519.468405 0.4053 BFGS: 284 18:43:59 -519.407379 0.3945 BFGS: 285 18:43:59 -519.459993 0.3317 BFGS: 286 18:44:00 -519.380940 0.6809 BFGS: 287 18:44:01 -519.468510 0.4046 BFGS: 288 18:44:02 -519.405414 0.3968 BFGS: 289 18:44:03 -519.459134 0.3331 BFGS: 290 18:44:05 -519.376801 0.6880 BFGS: 291 18:44:06 -519.468624 0.4039 BFGS: 292 18:44:07 -519.403724 0.3988 BFGS: 293 18:44:08 -519.458354 0.3343 BFGS: 294 18:44:09 -519.372921 0.6945 BFGS: 295 18:44:10 -519.468739 0.4032 BFGS: 296 18:44:11 -519.402240 0.4005 BFGS: 297 18:44:13 -519.457637 0.3353 BFGS: 298 18:44:14 -519.369232 0.7006 BFGS: 299 18:44:15 -519.468851 0.4025 BFGS: 300 18:44:15 -519.400912 0.4020 BFGS: 301 18:44:16 -519.456970 0.3363 BFGS: 302 18:44:16 -519.365682 0.7064 BFGS: 303 18:44:16 -519.468957 0.4019 BFGS: 304 18:44:17 -519.399702 0.4034 BFGS: 305 18:44:18 -519.456345 0.3372 BFGS: 306 18:44:19 -519.362233 0.7120 BFGS: 307 18:44:20 -519.469054 0.4013 BFGS: 308 18:44:20 -519.398584 0.4047 BFGS: 309 18:44:22 -519.455755 0.3380 BFGS: 310 18:44:22 -519.358857 0.7174 BFGS: 311 18:44:22 -519.469140 0.4008 BFGS: 312 18:44:22 -519.397537 0.4059 BFGS: 313 18:44:23 -519.455193 0.3388 BFGS: 314 18:44:23 -519.355533 0.7228 BFGS: 315 18:44:23 -519.469216 0.4003 BFGS: 316 18:44:24 -519.396546 0.4070 BFGS: 317 18:44:26 -519.454655 0.3395 BFGS: 318 18:44:27 -519.352245 0.7280 BFGS: 319 18:44:28 -519.469281 0.3999 BFGS: 320 18:44:29 -519.395601 0.4081 BFGS: 321 18:44:30 -519.454140 0.3402 BFGS: 322 18:44:30 -519.348982 0.7332 BFGS: 323 18:44:31 -519.469335 0.3996 BFGS: 324 18:44:32 -519.394693 0.4091 BFGS: 325 18:44:32 -519.453643 0.3409 BFGS: 326 18:44:33 -519.345737 0.7383 BFGS: 327 18:44:34 -519.469379 0.3993 BFGS: 328 18:44:35 -519.393817 0.4101 BFGS: 329 18:44:35 -519.453164 0.3415 BFGS: 330 18:44:36 -519.342505 0.7434 BFGS: 331 18:44:37 -519.469412 0.3990 BFGS: 332 18:44:38 -519.392968 0.4110 BFGS: 333 18:44:40 -519.452700 0.3421 BFGS: 334 18:44:41 -519.339282 0.7485 BFGS: 335 18:44:42 -519.469435 0.3989 BFGS: 336 18:44:43 -519.392144 0.4119 BFGS: 337 18:44:44 -519.452251 0.3427 BFGS: 338 18:44:45 -519.336065 0.7535 BFGS: 339 18:44:46 -519.469449 0.3987 BFGS: 340 18:44:47 -519.391342 0.4128 BFGS: 341 18:44:47 -519.451815 0.3433 BFGS: 342 18:44:48 -519.332854 0.7585 BFGS: 343 18:44:49 -519.469455 0.3986 BFGS: 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20:45:00 -519.376947 0.4292 BFGS: 9673 20:45:01 -519.440041 0.3550 BFGS: 9674 20:45:01 -519.268270 0.8582 BFGS: 9675 20:45:02 -519.470641 0.3931 BFGS: 9676 20:45:02 -519.376947 0.4292 BFGS: 9677 20:45:03 -519.440041 0.3550 BFGS: 9678 20:45:03 -519.268271 0.8582 BFGS: 9679 20:45:03 -519.470641 0.3931 BFGS: 9680 20:45:04 -519.376947 0.4292 BFGS: 9681 20:45:05 -519.440041 0.3550 BFGS: 9682 20:45:05 -519.268272 0.8582 BFGS: 9683 20:45:06 -519.470641 0.3931 BFGS: 9684 20:45:07 -519.376948 0.4292 BFGS: 9685 20:45:07 -519.440041 0.3550 BFGS: 9686 20:45:08 -519.268273 0.8582 BFGS: 9687 20:45:08 -519.470641 0.3931 BFGS: 9688 20:45:09 -519.376948 0.4292 BFGS: 9689 20:45:10 -519.440041 0.3550 BFGS: 9690 20:45:10 -519.268274 0.8582 BFGS: 9691 20:45:11 -519.470641 0.3931 BFGS: 9692 20:45:12 -519.376948 0.4292 BFGS: 9693 20:45:12 -519.440041 0.3550 BFGS: 9694 20:45:12 -519.268274 0.8582 BFGS: 9695 20:45:13 -519.470642 0.3931 BFGS: 9696 20:45:13 -519.376948 0.4292 BFGS: 9697 20:45:14 -519.440041 0.3550 BFGS: 9698 20:45:14 -519.268275 0.8582 BFGS: 9699 20:45:15 -519.470642 0.3931 BFGS: 9700 20:45:15 -519.376948 0.4292 BFGS: 9701 20:45:16 -519.440041 0.3550 BFGS: 9702 20:45:16 -519.268276 0.8582 BFGS: 9703 20:45:17 -519.470642 0.3931 BFGS: 9704 20:45:17 -519.376948 0.4292 BFGS: 9705 20:45:18 -519.440041 0.3550 BFGS: 9706 20:45:18 -519.268277 0.8582 BFGS: 9707 20:45:19 -519.470642 0.3931 BFGS: 9708 20:45:19 -519.376948 0.4292 BFGS: 9709 20:45:20 -519.440041 0.3550 BFGS: 9710 20:45:20 -519.268278 0.8582 BFGS: 9711 20:45:21 -519.470642 0.3931 BFGS: 9712 20:45:21 -519.376948 0.4292 BFGS: 9713 20:45:22 -519.440041 0.3550 BFGS: 9714 20:45:22 -519.268279 0.8582 BFGS: 9715 20:45:23 -519.470642 0.3931 BFGS: 9716 20:45:24 -519.376948 0.4292 BFGS: 9717 20:45:24 -519.440041 0.3550 BFGS: 9718 20:45:24 -519.268280 0.8582 BFGS: 9719 20:45:25 -519.470642 0.3931 BFGS: 9720 20:45:26 -519.376948 0.4292 BFGS: 9721 20:45:27 -519.440041 0.3550 BFGS: 9722 20:45:27 -519.268280 0.8582 BFGS: 9723 20:45:27 -519.470642 0.3931 BFGS: 9724 20:45:28 -519.376949 0.4292 BFGS: 9725 20:45:28 -519.440041 0.3550 BFGS: 9726 20:45:29 -519.268281 0.8582 BFGS: 9727 20:45:30 -519.470642 0.3931 BFGS: 9728 20:45:30 -519.376949 0.4292 BFGS: 9729 20:45:31 -519.440042 0.3550 BFGS: 9730 20:45:32 -519.268282 0.8582 BFGS: 9731 20:45:32 -519.470642 0.3931 BFGS: 9732 20:45:33 -519.376949 0.4292 BFGS: 9733 20:45:34 -519.440042 0.3550 BFGS: 9734 20:45:35 -519.268283 0.8582 BFGS: 9735 20:45:35 -519.470642 0.3931 BFGS: 9736 20:45:36 -519.376949 0.4292 BFGS: 9737 20:45:37 -519.440042 0.3550 BFGS: 9738 20:45:37 -519.268284 0.8582 BFGS: 9739 20:45:38 -519.470642 0.3931 BFGS: 9740 20:45:39 -519.376949 0.4292 BFGS: 9741 20:45:39 -519.440042 0.3550 BFGS: 9742 20:45:40 -519.268285 0.8582 BFGS: 9743 20:45:41 -519.470642 0.3931 BFGS: 9744 20:45:41 -519.376949 0.4292 BFGS: 9745 20:45:42 -519.440042 0.3550 BFGS: 9746 20:45:43 -519.268286 0.8581 BFGS: 9747 20:45:43 -519.470642 0.3931 BFGS: 9748 20:45:44 -519.376949 0.4292 BFGS: 9749 20:45:45 -519.440042 0.3550 BFGS: 9750 20:45:45 -519.268286 0.8581 BFGS: 9751 20:45:46 -519.470642 0.3931 BFGS: 9752 20:45:46 -519.376949 0.4292 BFGS: 9753 20:45:47 -519.440042 0.3550 BFGS: 9754 20:45:47 -519.268287 0.8581 BFGS: 9755 20:45:48 -519.470642 0.3931 BFGS: 9756 20:45:49 -519.376949 0.4292 BFGS: 9757 20:45:49 -519.440042 0.3550 BFGS: 9758 20:45:50 -519.268288 0.8581 BFGS: 9759 20:45:50 -519.470642 0.3931 BFGS: 9760 20:45:52 -519.376949 0.4292 BFGS: 9761 20:45:52 -519.440042 0.3550 BFGS: 9762 20:45:53 -519.268289 0.8581 BFGS: 9763 20:45:53 -519.470642 0.3931 BFGS: 9764 20:45:53 -519.376950 0.4292 BFGS: 9765 20:45:54 -519.440042 0.3550 BFGS: 9766 20:45:54 -519.268290 0.8581 BFGS: 9767 20:45:54 -519.470642 0.3931 BFGS: 9768 20:45:54 -519.376950 0.4292 BFGS: 9769 20:45:54 -519.440042 0.3550 BFGS: 9770 20:45:54 -519.268291 0.8581 BFGS: 9771 20:45:55 -519.470642 0.3931 BFGS: 9772 20:45:55 -519.376950 0.4292 BFGS: 9773 20:45:55 -519.440042 0.3550 BFGS: 9774 20:45:55 -519.268291 0.8581 BFGS: 9775 20:45:55 -519.470642 0.3931 BFGS: 9776 20:45:56 -519.376950 0.4292 BFGS: 9777 20:45:56 -519.440042 0.3550 BFGS: 9778 20:45:57 -519.268292 0.8581 BFGS: 9779 20:45:57 -519.470642 0.3931 BFGS: 9780 20:45:58 -519.376950 0.4292 BFGS: 9781 20:45:58 -519.440042 0.3550 BFGS: 9782 20:45:59 -519.268293 0.8581 BFGS: 9783 20:46:00 -519.470642 0.3931 BFGS: 9784 20:46:00 -519.376950 0.4292 BFGS: 9785 20:46:01 -519.440042 0.3550 BFGS: 9786 20:46:03 -519.268294 0.8581 BFGS: 9787 20:46:03 -519.470643 0.3931 BFGS: 9788 20:46:04 -519.376950 0.4292 BFGS: 9789 20:46:05 -519.440042 0.3550 BFGS: 9790 20:46:06 -519.268295 0.8581 BFGS: 9791 20:46:07 -519.470643 0.3931 BFGS: 9792 20:46:07 -519.376950 0.4292 BFGS: 9793 20:46:08 -519.440042 0.3550 BFGS: 9794 20:46:08 -519.268296 0.8581 BFGS: 9795 20:46:09 -519.470643 0.3931 BFGS: 9796 20:46:10 -519.376950 0.4292 BFGS: 9797 20:46:10 -519.440042 0.3550 BFGS: 9798 20:46:11 -519.268297 0.8581 BFGS: 9799 20:46:11 -519.470643 0.3931 BFGS: 9800 20:46:12 -519.376950 0.4292 BFGS: 9801 20:46:12 -519.440042 0.3550 BFGS: 9802 20:46:13 -519.268297 0.8581 BFGS: 9803 20:46:14 -519.470643 0.3931 BFGS: 9804 20:46:15 -519.376951 0.4292 BFGS: 9805 20:46:16 -519.440042 0.3550 BFGS: 9806 20:46:16 -519.268298 0.8581 BFGS: 9807 20:46:17 -519.470643 0.3931 BFGS: 9808 20:46:17 -519.376951 0.4292 BFGS: 9809 20:46:18 -519.440042 0.3550 BFGS: 9810 20:46:19 -519.268299 0.8581 BFGS: 9811 20:46:20 -519.470643 0.3931 BFGS: 9812 20:46:20 -519.376951 0.4292 BFGS: 9813 20:46:21 -519.440042 0.3550 BFGS: 9814 20:46:21 -519.268300 0.8581 BFGS: 9815 20:46:22 -519.470643 0.3931 BFGS: 9816 20:46:22 -519.376951 0.4292 BFGS: 9817 20:46:23 -519.440042 0.3550 BFGS: 9818 20:46:23 -519.268301 0.8581 BFGS: 9819 20:46:24 -519.470643 0.3931 BFGS: 9820 20:46:24 -519.376951 0.4292 BFGS: 9821 20:46:25 -519.440042 0.3550 BFGS: 9822 20:46:26 -519.268302 0.8581 BFGS: 9823 20:46:27 -519.470643 0.3931 BFGS: 9824 20:46:27 -519.376951 0.4292 BFGS: 9825 20:46:28 -519.440042 0.3550 BFGS: 9826 20:46:28 -519.268302 0.8581 BFGS: 9827 20:46:29 -519.470643 0.3931 BFGS: 9828 20:46:30 -519.376951 0.4292 BFGS: 9829 20:46:30 -519.440042 0.3550 BFGS: 9830 20:46:31 -519.268303 0.8581 BFGS: 9831 20:46:31 -519.470643 0.3931 BFGS: 9832 20:46:32 -519.376951 0.4292 BFGS: 9833 20:46:33 -519.440042 0.3550 BFGS: 9834 20:46:33 -519.268304 0.8581 BFGS: 9835 20:46:34 -519.470643 0.3931 BFGS: 9836 20:46:35 -519.376951 0.4292 BFGS: 9837 20:46:35 -519.440042 0.3550 BFGS: 9838 20:46:36 -519.268305 0.8581 BFGS: 9839 20:46:37 -519.470643 0.3931 BFGS: 9840 20:46:38 -519.376951 0.4292 BFGS: 9841 20:46:38 -519.440042 0.3550 BFGS: 9842 20:46:39 -519.268306 0.8581 BFGS: 9843 20:46:40 -519.470643 0.3931 BFGS: 9844 20:46:40 -519.376951 0.4292 BFGS: 9845 20:46:41 -519.440042 0.3550 BFGS: 9846 20:46:42 -519.268307 0.8581 BFGS: 9847 20:46:42 -519.470643 0.3931 BFGS: 9848 20:46:43 -519.376952 0.4292 BFGS: 9849 20:46:43 -519.440042 0.3550 BFGS: 9850 20:46:44 -519.268307 0.8581 BFGS: 9851 20:46:44 -519.470643 0.3931 BFGS: 9852 20:46:44 -519.376952 0.4292 BFGS: 9853 20:46:45 -519.440042 0.3550 BFGS: 9854 20:46:46 -519.268308 0.8581 BFGS: 9855 20:46:47 -519.470643 0.3931 BFGS: 9856 20:46:47 -519.376952 0.4292 BFGS: 9857 20:46:48 -519.440042 0.3550 BFGS: 9858 20:46:49 -519.268309 0.8581 BFGS: 9859 20:46:49 -519.470643 0.3931 BFGS: 9860 20:46:50 -519.376952 0.4292 BFGS: 9861 20:46:51 -519.440042 0.3550 BFGS: 9862 20:46:52 -519.268310 0.8581 BFGS: 9863 20:46:52 -519.470643 0.3931 BFGS: 9864 20:46:52 -519.376952 0.4292 BFGS: 9865 20:46:53 -519.440042 0.3550 BFGS: 9866 20:46:54 -519.268311 0.8581 BFGS: 9867 20:46:54 -519.470643 0.3931 BFGS: 9868 20:46:55 -519.376952 0.4292 BFGS: 9869 20:46:55 -519.440042 0.3550 BFGS: 9870 20:46:56 -519.268312 0.8581 BFGS: 9871 20:46:57 -519.470643 0.3931 BFGS: 9872 20:46:57 -519.376952 0.4292 BFGS: 9873 20:46:59 -519.440042 0.3550 BFGS: 9874 20:46:59 -519.268312 0.8581 BFGS: 9875 20:47:00 -519.470644 0.3931 BFGS: 9876 20:47:00 -519.376952 0.4292 BFGS: 9877 20:47:01 -519.440042 0.3550 BFGS: 9878 20:47:01 -519.268313 0.8581 BFGS: 9879 20:47:02 -519.470644 0.3931 BFGS: 9880 20:47:03 -519.376952 0.4292 BFGS: 9881 20:47:03 -519.440042 0.3550 BFGS: 9882 20:47:04 -519.268314 0.8581 BFGS: 9883 20:47:05 -519.470644 0.3931 BFGS: 9884 20:47:05 -519.376952 0.4292 BFGS: 9885 20:47:06 -519.440043 0.3550 BFGS: 9886 20:47:07 -519.268315 0.8581 BFGS: 9887 20:47:08 -519.470644 0.3931 BFGS: 9888 20:47:09 -519.376953 0.4292 BFGS: 9889 20:47:09 -519.440043 0.3550 BFGS: 9890 20:47:10 -519.268316 0.8581 BFGS: 9891 20:47:10 -519.470644 0.3931 BFGS: 9892 20:47:11 -519.376953 0.4292 BFGS: 9893 20:47:12 -519.440043 0.3550 BFGS: 9894 20:47:12 -519.268316 0.8581 BFGS: 9895 20:47:12 -519.470644 0.3931 BFGS: 9896 20:47:13 -519.376953 0.4292 BFGS: 9897 20:47:13 -519.440043 0.3550 BFGS: 9898 20:47:14 -519.268317 0.8581 BFGS: 9899 20:47:15 -519.470644 0.3931 BFGS: 9900 20:47:15 -519.376953 0.4292 BFGS: 9901 20:47:16 -519.440043 0.3550 BFGS: 9902 20:47:17 -519.268318 0.8581 BFGS: 9903 20:47:18 -519.470644 0.3931 BFGS: 9904 20:47:18 -519.376953 0.4292 BFGS: 9905 20:47:19 -519.440043 0.3550 BFGS: 9906 20:47:19 -519.268319 0.8581 BFGS: 9907 20:47:20 -519.470644 0.3931 BFGS: 9908 20:47:20 -519.376953 0.4292 BFGS: 9909 20:47:21 -519.440043 0.3550 BFGS: 9910 20:47:21 -519.268320 0.8581 BFGS: 9911 20:47:22 -519.470644 0.3931 BFGS: 9912 20:47:22 -519.376953 0.4292 BFGS: 9913 20:47:23 -519.440043 0.3550 BFGS: 9914 20:47:24 -519.268321 0.8581 BFGS: 9915 20:47:24 -519.470644 0.3931 BFGS: 9916 20:47:25 -519.376953 0.4292 BFGS: 9917 20:47:26 -519.440043 0.3550 BFGS: 9918 20:47:26 -519.268321 0.8581 BFGS: 9919 20:47:27 -519.470644 0.3931 BFGS: 9920 20:47:27 -519.376953 0.4292 BFGS: 9921 20:47:28 -519.440043 0.3550 BFGS: 9922 20:47:29 -519.268322 0.8581 BFGS: 9923 20:47:29 -519.470644 0.3931 BFGS: 9924 20:47:30 -519.376953 0.4292 BFGS: 9925 20:47:31 -519.440043 0.3550 BFGS: 9926 20:47:31 -519.268323 0.8581 BFGS: 9927 20:47:31 -519.470644 0.3931 BFGS: 9928 20:47:31 -519.376953 0.4292 BFGS: 9929 20:47:31 -519.440043 0.3550 BFGS: 9930 20:47:31 -519.268324 0.8581 BFGS: 9931 20:47:32 -519.470644 0.3931 BFGS: 9932 20:47:32 -519.376954 0.4292 BFGS: 9933 20:47:33 -519.440043 0.3550 BFGS: 9934 20:47:34 -519.268325 0.8581 BFGS: 9935 20:47:34 -519.470644 0.3931 BFGS: 9936 20:47:35 -519.376954 0.4292 BFGS: 9937 20:47:35 -519.440043 0.3550 BFGS: 9938 20:47:36 -519.268325 0.8581 BFGS: 9939 20:47:36 -519.470644 0.3931 BFGS: 9940 20:47:37 -519.376954 0.4292 BFGS: 9941 20:47:37 -519.440043 0.3550 BFGS: 9942 20:47:38 -519.268326 0.8581 BFGS: 9943 20:47:39 -519.470644 0.3931 BFGS: 9944 20:47:39 -519.376954 0.4292 BFGS: 9945 20:47:39 -519.440043 0.3550 BFGS: 9946 20:47:40 -519.268327 0.8581 BFGS: 9947 20:47:41 -519.470644 0.3931 BFGS: 9948 20:47:41 -519.376954 0.4292 BFGS: 9949 20:47:42 -519.440043 0.3550 BFGS: 9950 20:47:42 -519.268328 0.8581 BFGS: 9951 20:47:42 -519.470644 0.3931 BFGS: 9952 20:47:43 -519.376954 0.4292 BFGS: 9953 20:47:44 -519.440043 0.3550 BFGS: 9954 20:47:44 -519.268329 0.8581 BFGS: 9955 20:47:45 -519.470644 0.3931 BFGS: 9956 20:47:46 -519.376954 0.4292 BFGS: 9957 20:47:47 -519.440043 0.3550 BFGS: 9958 20:47:47 -519.268330 0.8581 BFGS: 9959 20:47:48 -519.470644 0.3931 BFGS: 9960 20:47:48 -519.376954 0.4292 BFGS: 9961 20:47:48 -519.440043 0.3550 BFGS: 9962 20:47:49 -519.268330 0.8581 BFGS: 9963 20:47:49 -519.470644 0.3931 BFGS: 9964 20:47:50 -519.376954 0.4292 BFGS: 9965 20:47:50 -519.440043 0.3550 BFGS: 9966 20:47:51 -519.268331 0.8581 BFGS: 9967 20:47:51 -519.470645 0.3931 BFGS: 9968 20:47:52 -519.376954 0.4292 BFGS: 9969 20:47:53 -519.440043 0.3550 BFGS: 9970 20:47:53 -519.268332 0.8581 BFGS: 9971 20:47:54 -519.470645 0.3931 BFGS: 9972 20:47:55 -519.376955 0.4292 BFGS: 9973 20:47:55 -519.440043 0.3550 BFGS: 9974 20:47:56 -519.268333 0.8581 BFGS: 9975 20:47:56 -519.470645 0.3931 BFGS: 9976 20:47:57 -519.376955 0.4292 BFGS: 9977 20:47:58 -519.440043 0.3550 BFGS: 9978 20:47:58 -519.268334 0.8581 BFGS: 9979 20:47:59 -519.470645 0.3931 BFGS: 9980 20:47:59 -519.376955 0.4292 BFGS: 9981 20:48:00 -519.440043 0.3550 BFGS: 9982 20:48:00 -519.268334 0.8581 BFGS: 9983 20:48:00 -519.470645 0.3931 BFGS: 9984 20:48:01 -519.376955 0.4292 BFGS: 9985 20:48:01 -519.440043 0.3550 BFGS: 9986 20:48:02 -519.268335 0.8581 BFGS: 9987 20:48:03 -519.470645 0.3931 BFGS: 9988 20:48:04 -519.376955 0.4292 BFGS: 9989 20:48:04 -519.440043 0.3550 BFGS: 9990 20:48:05 -519.268336 0.8581 BFGS: 9991 20:48:05 -519.470645 0.3931 BFGS: 9992 20:48:06 -519.376955 0.4292 BFGS: 9993 20:48:07 -519.440043 0.3550 BFGS: 9994 20:48:07 -519.268337 0.8581 BFGS: 9995 20:48:08 -519.470645 0.3931 BFGS: 9996 20:48:08 -519.376955 0.4292 BFGS: 9997 20:48:08 -519.440043 0.3550 BFGS: 9998 20:48:09 -519.268338 0.8581 BFGS: 9999 20:48:10 -519.470645 0.3931 BFGS: 10000 20:48:10 -519.376955 0.4292 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3467011818428537 eV/Angstrom Maximum stress component: 0.009135091834114168 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79815488 0.92650234 0.29836443] [0.20184512 0.07349766 0.29836443] [0.20184512 0.92650234 0.70163557] [0.79815488 0.07349766 0.70163557] [0.29836443 0.79815488 0.92650234] [0.29836443 0.20184512 0.07349766] [0.70163557 0.20184512 0.92650234] [0.70163557 0.79815488 0.07349766] [0.92650234 0.29836443 0.79815488] [0.07349766 0.29836443 0.20184512] [0.92650234 0.70163557 0.20184512] [0.07349766 0.70163557 0.79815488] [0.42650234 0.29815488 0.79836443] [0.57349766 0.70184512 0.79836443] [0.42650234 0.70184512 0.20163557] [0.57349766 0.29815488 0.20163557] [0.29815488 0.79836443 0.42650234] [0.70184512 0.79836443 0.57349766] [0.70184512 0.20163557 0.42650234] [0.29815488 0.20163557 0.57349766] [0.79836443 0.42650234 0.29815488] [0.79836443 0.57349766 0.70184512] [0.20163557 0.42650234 0.70184512] [0.20163557 0.57349766 0.29815488] [0.05862462 0.88740558 0.36904392] [0.94137538 0.11259442 0.36904392] [0.94137538 0.88740558 0.63095608] [0.05862462 0.11259442 0.63095608] [0.36904392 0.05862462 0.88740558] [0.36904392 0.94137538 0.11259442] [0.63095608 0.94137538 0.88740558] [0.63095608 0.05862462 0.11259442] [0.88740558 0.36904392 0.05862462] [0.11259442 0.36904392 0.94137538] [0.88740558 0.63095608 0.94137538] [0.11259442 0.63095608 0.05862462] [0.38740558 0.55862462 0.86904392] [0.61259442 0.44137538 0.86904392] [0.38740558 0.44137538 0.13095608] [0.61259442 0.55862462 0.13095608] [0.55862462 0.86904392 0.38740558] [0.44137538 0.86904392 0.61259442] [0.44137538 0.13095608 0.38740558] [0.55862462 0.13095608 0.61259442] [0.86904392 0.38740558 0.55862462] [0.86904392 0.61259442 0.44137538] [0.13095608 0.38740558 0.44137538] [0.13095608 0.61259442 0.55862462] [0.92115215 0.82643825 0.29964154] [0.07884785 0.17356175 0.29964154] [0.07884785 0.82643825 0.70035846] [0.92115215 0.17356175 0.70035846] [0.29964154 0.92115215 0.82643825] [0.29964154 0.07884785 0.17356175] [0.70035846 0.07884785 0.82643825] [0.70035846 0.92115215 0.17356175] [0.82643825 0.29964154 0.92115215] [0.17356175 0.29964154 0.07884785] [0.82643825 0.70035846 0.07884785] [0.17356175 0.70035846 0.92115215] [0.32643825 0.42115215 0.79964154] [0.67356175 0.57884785 0.79964154] [0.32643825 0.57884785 0.20035846] [0.67356175 0.42115215 0.20035846] [0.42115215 0.79964154 0.32643825] [0.57884785 0.79964154 0.67356175] [0.57884785 0.20035846 0.32643825] [0.42115215 0.20035846 0.67356175] [0.79964154 0.32643825 0.42115215] [0.79964154 0.67356175 0.57884785] [0.20035846 0.32643825 0.57884785] [0.20035846 0.67356175 0.42115215] [0.66254168 0.87415891 0.43014563] [0.33745832 0.12584109 0.43014563] [0.33745832 0.87415891 0.56985437] [0.66254168 0.12584109 0.56985437] [0.43014563 0.66254168 0.87415891] [0.43014563 0.33745832 0.12584109] [0.56985437 0.33745832 0.87415891] [0.56985437 0.66254168 0.12584109] [0.87415891 0.43014563 0.66254168] [0.12584109 0.43014563 0.33745832] [0.87415891 0.56985437 0.33745832] [0.12584109 0.56985437 0.66254168] [0.37415891 0.16254168 0.93014563] [0.62584109 0.83745832 0.93014563] [0.37415891 0.83745832 0.06985437] [0.62584109 0.16254168 0.06985437] [0.16254168 0.93014563 0.37415891] [0.83745832 0.93014563 0.62584109] [0.83745832 0.06985437 0.37415891] [0.16254168 0.06985437 0.62584109] [0.93014563 0.37415891 0.16254168] [0.93014563 0.62584109 0.83745832] [0.06985437 0.37415891 0.83745832] [0.06985437 0.62584109 0.16254168]] cellpar = Cell([[9.99456393536447, -2.0665326910134636e-33, 4.904042606384237e-33], [5.43630458738872e-32, 9.99456393536447, 5.333367408081754e-19], [-4.9145325186254546e-33, 5.333367408081534e-19, 9.99456393536447]]) forces = [[-0.00445427 -0.00461878 0.00270974] [ 0.00445427 0.00461878 0.00270974] [ 0.00445427 -0.00461878 -0.00270974] [-0.00445427 0.00461878 -0.00270974] [ 0.00270974 -0.00445427 -0.00461878] [ 0.00270974 0.00445427 0.00461878] [-0.00270974 0.00445427 -0.00461878] [-0.00270974 -0.00445427 0.00461878] [-0.00461878 0.00270974 -0.00445427] [ 0.00461878 0.00270974 0.00445427] [-0.00461878 -0.00270974 0.00445427] [ 0.00461878 -0.00270974 -0.00445427] [-0.00461878 -0.00445427 0.00270974] [ 0.00461878 0.00445427 0.00270974] [-0.00461878 0.00445427 -0.00270974] [ 0.00461878 -0.00445427 -0.00270974] [-0.00445427 0.00270974 -0.00461878] [ 0.00445427 0.00270974 0.00461878] [ 0.00445427 -0.00270974 -0.00461878] [-0.00445427 -0.00270974 0.00461878] [ 0.00270974 -0.00461878 -0.00445427] [ 0.00270974 0.00461878 0.00445427] [-0.00270974 -0.00461878 0.00445427] [-0.00270974 0.00461878 -0.00445427] [ 0.00638433 0.00100338 0.00096905] [-0.00638433 -0.00100338 0.00096905] [-0.00638433 0.00100338 -0.00096905] [ 0.00638433 -0.00100338 -0.00096905] [ 0.00096905 0.00638433 0.00100338] [ 0.00096905 -0.00638433 -0.00100338] [-0.00096905 -0.00638433 0.00100338] [-0.00096905 0.00638433 -0.00100338] [ 0.00100338 0.00096905 0.00638433] [-0.00100338 0.00096905 -0.00638433] [ 0.00100338 -0.00096905 -0.00638433] [-0.00100338 -0.00096905 0.00638433] [ 0.00100338 0.00638433 0.00096905] [-0.00100338 -0.00638433 0.00096905] [ 0.00100338 -0.00638433 -0.00096905] [-0.00100338 0.00638433 -0.00096905] [ 0.00638433 0.00096905 0.00100338] [-0.00638433 0.00096905 -0.00100338] [-0.00638433 -0.00096905 0.00100338] [ 0.00638433 -0.00096905 -0.00100338] [ 0.00096905 0.00100338 0.00638433] [ 0.00096905 -0.00100338 -0.00638433] [-0.00096905 0.00100338 -0.00638433] [-0.00096905 -0.00100338 0.00638433] [-0.12898456 0.34653733 0.10758185] [ 0.12898456 -0.34653733 0.10758185] [ 0.12898456 0.34653733 -0.10758185] [-0.12898456 -0.34653733 -0.10758185] [ 0.10758185 -0.12898456 0.34653733] [ 0.10758185 0.12898456 -0.34653733] [-0.10758185 0.12898456 0.34653733] [-0.10758185 -0.12898456 -0.34653733] [ 0.34653733 0.10758185 -0.12898456] [-0.34653733 0.10758185 0.12898456] [ 0.34653733 -0.10758185 0.12898456] [-0.34653733 -0.10758185 -0.12898456] [ 0.34653733 -0.12898456 0.10758185] [-0.34653733 0.12898456 0.10758185] [ 0.34653733 0.12898456 -0.10758185] [-0.34653733 -0.12898456 -0.10758185] [-0.12898456 0.10758185 0.34653733] [ 0.12898456 0.10758185 -0.34653733] [ 0.12898456 -0.10758185 0.34653733] [-0.12898456 -0.10758185 -0.34653733] [ 0.10758185 0.34653733 -0.12898456] [ 0.10758185 -0.34653733 0.12898456] [-0.10758185 0.34653733 0.12898456] [-0.10758185 -0.34653733 -0.12898456] [-0.11857378 -0.10985874 0.34670118] [ 0.11857378 0.10985874 0.34670118] [ 0.11857378 -0.10985874 -0.34670118] [-0.11857378 0.10985874 -0.34670118] [ 0.34670118 -0.11857378 -0.10985874] [ 0.34670118 0.11857378 0.10985874] [-0.34670118 0.11857378 -0.10985874] [-0.34670118 -0.11857378 0.10985874] [-0.10985874 0.34670118 -0.11857378] [ 0.10985874 0.34670118 0.11857378] [-0.10985874 -0.34670118 0.11857378] [ 0.10985874 -0.34670118 -0.11857378] [-0.10985874 -0.11857378 0.34670118] [ 0.10985874 0.11857378 0.34670118] [-0.10985874 0.11857378 -0.34670118] [ 0.10985874 -0.11857378 -0.34670118] [-0.11857378 0.34670118 -0.10985874] [ 0.11857378 0.34670118 0.10985874] [ 0.11857378 -0.34670118 -0.10985874] [-0.11857378 -0.34670118 0.10985874] [ 0.34670118 -0.10985874 -0.11857378] [ 0.34670118 0.10985874 0.11857378] [-0.34670118 -0.10985874 0.11857378] [-0.34670118 0.10985874 -0.11857378]] stress = [ 9.13509183e-03 9.13509183e-03 9.13509183e-03 7.81124236e-22 -1.26355082e-31 -9.05314263e-51] energy per atom = -5.361119533689215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0