element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 17:22:57 -1720.893752 0.8356 BFGS: 1 17:22:57 -1721.559376 0.7785 BFGS: 2 17:22:58 -1722.108287 0.7164 BFGS: 3 17:22:58 -1722.782796 0.5983 BFGS: 4 17:22:59 -1722.995564 0.5461 BFGS: 5 17:23:00 -1723.102345 0.5254 BFGS: 6 17:23:00 -1723.132828 0.5147 BFGS: 7 17:23:01 -1723.165329 0.5072 BFGS: 8 17:23:02 -1723.219567 0.5009 BFGS: 9 17:23:02 -1723.274272 0.4968 BFGS: 10 17:23:03 -1723.332112 0.4940 BFGS: 11 17:23:04 -1723.392607 0.4916 BFGS: 12 17:23:05 -1723.455169 0.4895 BFGS: 13 17:23:06 -1723.519346 0.4876 BFGS: 14 17:23:06 -1723.584823 0.4858 BFGS: 15 17:23:07 -1723.651370 0.4840 BFGS: 16 17:23:07 -1723.718815 0.4823 BFGS: 17 17:23:08 -1723.787024 0.4807 BFGS: 18 17:23:09 -1723.855891 0.4791 BFGS: 19 17:23:09 -1723.925330 0.4775 BFGS: 20 17:23:10 -1723.995267 0.4759 BFGS: 21 17:23:10 -1724.065641 0.4744 BFGS: 22 17:23:11 -1724.136400 0.4729 BFGS: 23 17:23:11 -1724.207499 0.4714 BFGS: 24 17:23:12 -1724.278896 0.4700 BFGS: 25 17:23:13 -1724.350558 0.4686 BFGS: 26 17:23:14 -1724.422453 0.4671 BFGS: 27 17:23:14 -1724.494552 0.4657 BFGS: 28 17:23:15 -1724.566829 0.4644 BFGS: 29 17:23:15 -1724.639261 0.4630 BFGS: 30 17:23:16 -1724.711826 0.4617 BFGS: 31 17:23:16 -1724.784505 0.4603 BFGS: 32 17:23:17 -1724.857280 0.4590 BFGS: 33 17:23:17 -1724.930132 0.4577 BFGS: 34 17:23:18 -1725.003047 0.4564 BFGS: 35 17:23:18 -1725.076009 0.4551 BFGS: 36 17:23:19 -1725.149004 0.4538 BFGS: 37 17:23:19 -1725.222020 0.4526 BFGS: 38 17:23:19 -1725.295044 0.4513 BFGS: 39 17:23:20 -1725.368065 0.4501 BFGS: 40 17:23:21 -1725.441071 0.4488 BFGS: 41 17:23:21 -1725.514057 0.4476 BFGS: 42 17:23:22 -1725.587052 0.4465 BFGS: 43 17:23:22 -1725.659993 0.4454 BFGS: 44 17:23:23 -1725.732884 0.4443 BFGS: 45 17:23:24 -1725.805728 0.4432 BFGS: 46 17:23:24 -1725.878526 0.4421 BFGS: 47 17:23:25 -1725.951277 0.4410 BFGS: 48 17:23:25 -1726.023975 0.4400 BFGS: 49 17:23:26 -1726.096615 0.4389 BFGS: 50 17:23:27 -1726.169192 0.4378 BFGS: 51 17:23:27 -1726.241699 0.4367 BFGS: 52 17:23:28 -1726.314131 0.4357 BFGS: 53 17:23:28 -1726.386483 0.4346 BFGS: 54 17:23:29 -1726.458749 0.4335 BFGS: 55 17:23:29 -1726.530924 0.4325 BFGS: 56 17:23:29 -1726.603003 0.4314 BFGS: 57 17:23:30 -1726.674981 0.4304 BFGS: 58 17:23:30 -1726.746854 0.4293 BFGS: 59 17:23:31 -1726.818619 0.4283 BFGS: 60 17:23:31 -1726.890270 0.4272 BFGS: 61 17:23:32 -1726.961805 0.4262 BFGS: 62 17:23:33 -1727.033221 0.4251 BFGS: 63 17:23:33 -1727.104512 0.4241 BFGS: 64 17:23:34 -1727.175678 0.4231 BFGS: 65 17:23:34 -1727.246715 0.4220 BFGS: 66 17:23:35 -1727.317620 0.4210 BFGS: 67 17:23:35 -1727.388390 0.4200 BFGS: 68 17:23:36 -1727.459024 0.4190 BFGS: 69 17:23:37 -1727.529519 0.4179 BFGS: 70 17:23:37 -1727.599873 0.4169 BFGS: 71 17:23:38 -1727.670085 0.4159 BFGS: 72 17:23:38 -1727.740151 0.4149 BFGS: 73 17:23:39 -1727.810071 0.4139 BFGS: 74 17:23:39 -1727.879843 0.4129 BFGS: 75 17:23:40 -1727.949465 0.4118 BFGS: 76 17:23:41 -1728.018937 0.4108 BFGS: 77 17:23:41 -1728.088257 0.4098 BFGS: 78 17:23:42 -1728.157423 0.4088 BFGS: 79 17:23:43 -1728.226434 0.4078 BFGS: 80 17:23:43 -1728.295290 0.4068 BFGS: 81 17:23:44 -1728.363990 0.4058 BFGS: 82 17:23:45 -1728.432533 0.4048 BFGS: 83 17:23:45 -1728.500917 0.4038 BFGS: 84 17:23:46 -1728.569142 0.4028 BFGS: 85 17:23:46 -1728.637208 0.4018 BFGS: 86 17:23:47 -1728.705113 0.4008 BFGS: 87 17:23:47 -1728.772858 0.3999 BFGS: 88 17:23:48 -1728.840441 0.3989 BFGS: 89 17:23:48 -1728.907862 0.3979 BFGS: 90 17:23:49 -1728.975121 0.3969 BFGS: 91 17:23:49 -1729.042218 0.3959 BFGS: 92 17:23:50 -1729.109151 0.3949 BFGS: 93 17:23:50 -1729.175921 0.3940 BFGS: 94 17:23:50 -1729.242527 0.3930 BFGS: 95 17:23:51 -1729.308970 0.3920 BFGS: 96 17:23:51 -1729.375248 0.3910 BFGS: 97 17:23:51 -1729.441362 0.3900 BFGS: 98 17:23:52 -1729.507311 0.3891 BFGS: 99 17:23:53 -1729.573096 0.3881 BFGS: 100 17:23:53 -1729.638715 0.3871 BFGS: 101 17:23:53 -1729.704170 0.3862 BFGS: 102 17:23:54 -1729.769460 0.3852 BFGS: 103 17:23:54 -1729.834585 0.3842 BFGS: 104 17:23:55 -1729.899545 0.3832 BFGS: 105 17:23:55 -1729.964339 0.3823 BFGS: 106 17:23:56 -1730.028969 0.3813 BFGS: 107 17:23:56 -1730.093433 0.3804 BFGS: 108 17:23:57 -1730.157732 0.3794 BFGS: 109 17:23:57 -1730.221867 0.3784 BFGS: 110 17:23:58 -1730.285836 0.3775 BFGS: 111 17:23:58 -1730.349640 0.3765 BFGS: 112 17:23:59 -1730.413279 0.3756 BFGS: 113 17:23:59 -1730.476754 0.3746 BFGS: 114 17:24:00 -1730.540064 0.3737 BFGS: 115 17:24:01 -1730.603209 0.3727 BFGS: 116 17:24:01 -1730.666190 0.3718 BFGS: 117 17:24:02 -1730.729007 0.3708 BFGS: 118 17:24:02 -1730.791659 0.3699 BFGS: 119 17:24:03 -1730.854148 0.3689 BFGS: 120 17:24:03 -1730.916472 0.3680 BFGS: 121 17:24:04 -1730.978632 0.3670 BFGS: 122 17:24:04 -1731.040629 0.3661 BFGS: 123 17:24:05 -1731.102463 0.3651 BFGS: 124 17:24:06 -1731.164133 0.3642 BFGS: 125 17:24:06 -1731.225640 0.3633 BFGS: 126 17:24:07 -1731.286984 0.3623 BFGS: 127 17:24:08 -1731.348166 0.3614 BFGS: 128 17:24:08 -1731.409185 0.3604 BFGS: 129 17:24:08 -1731.470041 0.3595 BFGS: 130 17:24:09 -1731.530735 0.3586 BFGS: 131 17:24:10 -1731.591268 0.3577 BFGS: 132 17:24:10 -1731.651638 0.3567 BFGS: 133 17:24:11 -1731.711847 0.3558 BFGS: 134 17:24:11 -1731.771895 0.3549 BFGS: 135 17:24:11 -1731.831781 0.3539 BFGS: 136 17:24:12 -1731.891507 0.3530 BFGS: 137 17:24:12 -1731.951072 0.3521 BFGS: 138 17:24:13 -1732.010476 0.3512 BFGS: 139 17:24:13 -1732.069720 0.3502 BFGS: 140 17:24:14 -1732.128804 0.3493 BFGS: 141 17:24:15 -1732.187728 0.3484 BFGS: 142 17:24:15 -1732.246493 0.3475 BFGS: 143 17:24:15 -1732.305098 0.3466 BFGS: 144 17:24:16 -1732.363545 0.3457 BFGS: 145 17:24:16 -1732.421832 0.3447 BFGS: 146 17:24:17 -1732.479961 0.3438 BFGS: 147 17:24:17 -1732.537931 0.3429 BFGS: 148 17:24:17 -1732.595743 0.3420 BFGS: 149 17:24:18 -1732.653397 0.3411 BFGS: 150 17:24:18 -1732.710894 0.3402 BFGS: 151 17:24:19 -1732.768233 0.3393 BFGS: 152 17:24:19 -1732.825415 0.3384 BFGS: 153 17:24:20 -1732.882440 0.3375 BFGS: 154 17:24:20 -1732.939308 0.3366 BFGS: 155 17:24:21 -1732.996020 0.3357 BFGS: 156 17:24:22 -1733.052575 0.3348 BFGS: 157 17:24:22 -1733.108975 0.3339 BFGS: 158 17:24:23 -1733.165219 0.3330 BFGS: 159 17:24:24 -1733.221307 0.3321 BFGS: 160 17:24:25 -1733.277240 0.3312 BFGS: 161 17:24:25 -1733.333019 0.3303 BFGS: 162 17:24:26 -1733.388642 0.3294 BFGS: 163 17:24:27 -1733.444111 0.3285 BFGS: 164 17:24:27 -1733.499426 0.3277 BFGS: 165 17:24:28 -1733.554587 0.3268 BFGS: 166 17:24:28 -1733.609595 0.3259 BFGS: 167 17:24:29 -1733.664449 0.3250 BFGS: 168 17:24:30 -1733.719150 0.3241 BFGS: 169 17:24:30 -1733.773698 0.3232 BFGS: 170 17:24:31 -1733.828093 0.3224 BFGS: 171 17:24:32 -1733.882336 0.3215 BFGS: 172 17:24:32 -1733.936427 0.3206 BFGS: 173 17:24:33 -1733.990366 0.3197 BFGS: 174 17:24:33 -1734.044153 0.3189 BFGS: 175 17:24:33 -1734.097789 0.3180 BFGS: 176 17:24:34 -1734.151274 0.3171 BFGS: 177 17:24:34 -1734.204609 0.3162 BFGS: 178 17:24:35 -1734.257792 0.3154 BFGS: 179 17:24:35 -1734.310826 0.3145 BFGS: 180 17:24:36 -1734.363709 0.3136 BFGS: 181 17:24:36 -1734.416443 0.3128 BFGS: 182 17:24:37 -1734.469027 0.3119 BFGS: 183 17:24:37 -1734.521462 0.3111 BFGS: 184 17:24:38 -1734.573748 0.3102 BFGS: 185 17:24:38 -1734.625885 0.3093 BFGS: 186 17:24:39 -1734.677874 0.3085 BFGS: 187 17:24:39 -1734.729715 0.3076 BFGS: 188 17:24:40 -1734.781408 0.3068 BFGS: 189 17:24:41 -1734.832953 0.3059 BFGS: 190 17:24:41 -1734.884351 0.3051 BFGS: 191 17:24:42 -1734.935602 0.3042 BFGS: 192 17:24:42 -1734.986706 0.3034 BFGS: 193 17:24:43 -1735.037663 0.3025 BFGS: 194 17:24:44 -1735.088474 0.3017 BFGS: 195 17:24:45 -1735.139140 0.3008 BFGS: 196 17:24:45 -1735.189659 0.3000 BFGS: 197 17:24:46 -1735.240033 0.2992 BFGS: 198 17:24:46 -1735.290262 0.2983 BFGS: 199 17:24:47 -1735.340346 0.2975 BFGS: 200 17:24:48 -1735.390285 0.2966 BFGS: 201 17:24:49 -1735.440080 0.2958 BFGS: 202 17:24:49 -1735.489730 0.2950 BFGS: 203 17:24:50 -1735.539237 0.2941 BFGS: 204 17:24:50 -1735.588601 0.2933 BFGS: 205 17:24:51 -1735.637821 0.2925 BFGS: 206 17:24:51 -1735.686898 0.2917 BFGS: 207 17:24:52 -1735.735832 0.2908 BFGS: 208 17:24:52 -1735.784623 0.2900 BFGS: 209 17:24:53 -1735.833273 0.2892 BFGS: 210 17:24:53 -1735.881781 0.2884 BFGS: 211 17:24:54 -1735.930146 0.2875 BFGS: 212 17:24:55 -1735.978371 0.2867 BFGS: 213 17:24:55 -1736.026454 0.2859 BFGS: 214 17:24:56 -1736.074397 0.2851 BFGS: 215 17:24:57 -1736.122199 0.2843 BFGS: 216 17:24:57 -1736.169860 0.2835 BFGS: 217 17:24:57 -1736.217382 0.2826 BFGS: 218 17:24:58 -1736.264764 0.2818 BFGS: 219 17:24:58 -1736.312006 0.2810 BFGS: 220 17:24:59 -1736.359109 0.2802 BFGS: 221 17:24:59 -1736.406073 0.2794 BFGS: 222 17:25:00 -1736.452899 0.2786 BFGS: 223 17:25:00 -1736.499586 0.2778 BFGS: 224 17:25:01 -1736.546135 0.2770 BFGS: 225 17:25:01 -1736.592546 0.2762 BFGS: 226 17:25:01 -1736.638819 0.2754 BFGS: 227 17:25:02 -1736.684956 0.2746 BFGS: 228 17:25:02 -1736.730955 0.2738 BFGS: 229 17:25:03 -1736.776817 0.2730 BFGS: 230 17:25:03 -1736.822543 0.2722 BFGS: 231 17:25:04 -1736.868133 0.2714 BFGS: 232 17:25:04 -1736.913587 0.2707 BFGS: 233 17:25:05 -1736.958905 0.2699 BFGS: 234 17:25:05 -1737.004088 0.2691 BFGS: 235 17:25:06 -1737.049136 0.2683 BFGS: 236 17:25:06 -1737.094049 0.2675 BFGS: 237 17:25:07 -1737.138827 0.2667 BFGS: 238 17:25:08 -1737.183471 0.2659 BFGS: 239 17:25:08 -1737.227981 0.2652 BFGS: 240 17:25:09 -1737.272358 0.2644 BFGS: 241 17:25:09 -1737.316601 0.2636 BFGS: 242 17:25:09 -1737.360710 0.2628 BFGS: 243 17:25:10 -1737.404687 0.2621 BFGS: 244 17:25:10 -1737.448531 0.2613 BFGS: 245 17:25:11 -1737.492243 0.2605 BFGS: 246 17:25:11 -1737.535823 0.2598 BFGS: 247 17:25:12 -1737.579271 0.2590 BFGS: 248 17:25:12 -1737.622587 0.2582 BFGS: 249 17:25:13 -1737.665772 0.2575 BFGS: 250 17:25:14 -1737.708827 0.2567 BFGS: 251 17:25:14 -1737.751750 0.2559 BFGS: 252 17:25:14 -1737.794543 0.2552 BFGS: 253 17:25:15 -1737.837206 0.2544 BFGS: 254 17:25:15 -1737.879739 0.2537 BFGS: 255 17:25:16 -1737.922143 0.2529 BFGS: 256 17:25:16 -1737.964417 0.2522 BFGS: 257 17:25:17 -1738.006562 0.2514 BFGS: 258 17:25:17 -1738.048578 0.2507 BFGS: 259 17:25:18 -1738.090466 0.2499 BFGS: 260 17:25:18 -1738.132225 0.2492 BFGS: 261 17:25:19 -1738.173857 0.2484 BFGS: 262 17:25:20 -1738.215361 0.2477 BFGS: 263 17:25:20 -1738.256737 0.2469 BFGS: 264 17:25:20 -1738.297987 0.2462 BFGS: 265 17:25:21 -1738.339109 0.2455 BFGS: 266 17:25:22 -1738.380105 0.2447 BFGS: 267 17:25:23 -1738.420975 0.2440 BFGS: 268 17:25:23 -1738.461719 0.2432 BFGS: 269 17:25:24 -1738.502337 0.2425 BFGS: 270 17:25:25 -1738.542829 0.2418 BFGS: 271 17:25:25 -1738.583196 0.2410 BFGS: 272 17:25:26 -1738.623439 0.2403 BFGS: 273 17:25:27 -1738.663556 0.2396 BFGS: 274 17:25:27 -1738.703550 0.2389 BFGS: 275 17:25:28 -1738.743419 0.2381 BFGS: 276 17:25:28 -1738.783164 0.2374 BFGS: 277 17:25:29 -1738.822786 0.2367 BFGS: 278 17:25:29 -1738.862284 0.2360 BFGS: 279 17:25:30 -1738.901660 0.2353 BFGS: 280 17:25:30 -1738.940913 0.2345 BFGS: 281 17:25:31 -1738.980043 0.2338 BFGS: 282 17:25:32 -1739.019051 0.2331 BFGS: 283 17:25:32 -1739.057937 0.2324 BFGS: 284 17:25:33 -1739.096702 0.2317 BFGS: 285 17:25:33 -1739.135345 0.2310 BFGS: 286 17:25:34 -1739.173867 0.2303 BFGS: 287 17:25:35 -1739.212269 0.2296 BFGS: 288 17:25:35 -1739.250549 0.2289 BFGS: 289 17:25:36 -1739.288710 0.2282 BFGS: 290 17:25:36 -1739.326750 0.2275 BFGS: 291 17:25:36 -1739.364671 0.2268 BFGS: 292 17:25:37 -1739.402472 0.2261 BFGS: 293 17:25:37 -1739.440155 0.2254 BFGS: 294 17:25:38 -1739.477718 0.2247 BFGS: 295 17:25:38 -1739.515162 0.2240 BFGS: 296 17:25:39 -1739.552489 0.2233 BFGS: 297 17:25:39 -1739.589697 0.2226 BFGS: 298 17:25:40 -1739.626787 0.2219 BFGS: 299 17:25:40 -1739.663760 0.2212 BFGS: 300 17:25:41 -1739.700616 0.2205 BFGS: 301 17:25:41 -1739.737354 0.2198 BFGS: 302 17:25:42 -1739.773976 0.2192 BFGS: 303 17:25:43 -1739.810481 0.2185 BFGS: 304 17:25:43 -1739.846870 0.2178 BFGS: 305 17:25:44 -1739.883144 0.2171 BFGS: 306 17:25:44 -1739.919301 0.2164 BFGS: 307 17:25:44 -1739.955343 0.2158 BFGS: 308 17:25:45 -1739.991270 0.2151 BFGS: 309 17:25:45 -1740.027083 0.2144 BFGS: 310 17:25:46 -1740.062780 0.2138 BFGS: 311 17:25:46 -1740.098364 0.2131 BFGS: 312 17:25:47 -1740.133833 0.2124 BFGS: 313 17:25:47 -1740.169189 0.2118 BFGS: 314 17:25:48 -1740.204431 0.2111 BFGS: 315 17:25:48 -1740.239560 0.2104 BFGS: 316 17:25:49 -1740.274576 0.2098 BFGS: 317 17:25:49 -1740.309479 0.2091 BFGS: 318 17:25:50 -1740.344270 0.2084 BFGS: 319 17:25:50 -1740.378949 0.2078 BFGS: 320 17:25:51 -1740.413516 0.2071 BFGS: 321 17:25:51 -1740.447971 0.2065 BFGS: 322 17:25:52 -1740.482315 0.2058 BFGS: 323 17:25:52 -1740.516548 0.2052 BFGS: 324 17:25:53 -1740.550670 0.2045 BFGS: 325 17:25:54 -1740.584681 0.2039 BFGS: 326 17:25:54 -1740.618583 0.2032 BFGS: 327 17:25:55 -1740.652374 0.2026 BFGS: 328 17:25:55 -1740.686056 0.2019 BFGS: 329 17:25:56 -1740.719628 0.2013 BFGS: 330 17:25:56 -1740.753091 0.2007 BFGS: 331 17:25:57 -1740.786445 0.2000 BFGS: 332 17:25:57 -1740.819690 0.1994 BFGS: 333 17:25:58 -1740.852827 0.1987 BFGS: 334 17:25:59 -1740.885856 0.1981 BFGS: 335 17:25:59 -1740.918776 0.1975 BFGS: 336 17:26:00 -1740.951590 0.1968 BFGS: 337 17:26:00 -1740.984296 0.1962 BFGS: 338 17:26:01 -1741.016895 0.1956 BFGS: 339 17:26:02 -1741.049387 0.1950 BFGS: 340 17:26:02 -1741.081772 0.1943 BFGS: 341 17:26:03 -1741.114052 0.1937 BFGS: 342 17:26:03 -1741.146225 0.1931 BFGS: 343 17:26:04 -1741.178292 0.1925 BFGS: 344 17:26:05 -1741.210254 0.1918 BFGS: 345 17:26:05 -1741.242111 0.1912 BFGS: 346 17:26:06 -1741.273863 0.1906 BFGS: 347 17:26:06 -1741.305510 0.1900 BFGS: 348 17:26:07 -1741.337053 0.1894 BFGS: 349 17:26:08 -1741.368491 0.1888 BFGS: 350 17:26:08 -1741.399826 0.1882 BFGS: 351 17:26:09 -1741.431057 0.1875 BFGS: 352 17:26:09 -1741.462184 0.1869 BFGS: 353 17:26:10 -1741.493209 0.1863 BFGS: 354 17:26:11 -1741.524130 0.1857 BFGS: 355 17:26:11 -1741.554949 0.1851 BFGS: 356 17:26:12 -1741.585666 0.1845 BFGS: 357 17:26:12 -1741.616281 0.1839 BFGS: 358 17:26:13 -1741.646793 0.1833 BFGS: 359 17:26:14 -1741.677204 0.1827 BFGS: 360 17:26:15 -1741.707514 0.1821 BFGS: 361 17:26:15 -1741.737723 0.1815 BFGS: 362 17:26:16 -1741.767831 0.1809 BFGS: 363 17:26:16 -1741.797839 0.1803 BFGS: 364 17:26:17 -1741.827746 0.1798 BFGS: 365 17:26:18 -1741.857553 0.1792 BFGS: 366 17:26:19 -1741.887260 0.1786 BFGS: 367 17:26:19 -1741.916868 0.1780 BFGS: 368 17:26:20 -1741.946377 0.1774 BFGS: 369 17:26:20 -1741.975787 0.1768 BFGS: 370 17:26:20 -1742.005098 0.1762 BFGS: 371 17:26:21 -1742.034310 0.1757 BFGS: 372 17:26:21 -1742.063424 0.1751 BFGS: 373 17:26:21 -1742.092441 0.1745 BFGS: 374 17:26:22 -1742.121359 0.1739 BFGS: 375 17:26:22 -1742.150181 0.1734 BFGS: 376 17:26:23 -1742.178905 0.1728 BFGS: 377 17:26:23 -1742.207532 0.1722 BFGS: 378 17:26:24 -1742.236062 0.1716 BFGS: 379 17:26:24 -1742.264496 0.1711 BFGS: 380 17:26:25 -1742.292834 0.1705 BFGS: 381 17:26:26 -1742.321075 0.1699 BFGS: 382 17:26:26 -1742.349222 0.1694 BFGS: 383 17:26:26 -1742.377272 0.1688 BFGS: 384 17:26:27 -1742.405228 0.1683 BFGS: 385 17:26:27 -1742.433089 0.1677 BFGS: 386 17:26:28 -1742.460855 0.1671 BFGS: 387 17:26:28 -1742.488526 0.1666 BFGS: 388 17:26:29 -1742.516104 0.1660 BFGS: 389 17:26:30 -1742.543587 0.1655 BFGS: 390 17:26:30 -1742.570977 0.1649 BFGS: 391 17:26:31 -1742.598273 0.1644 BFGS: 392 17:26:31 -1742.625477 0.1638 BFGS: 393 17:26:32 -1742.652587 0.1633 BFGS: 394 17:26:32 -1742.679605 0.1627 BFGS: 395 17:26:33 -1742.706530 0.1622 BFGS: 396 17:26:34 -1742.733363 0.1616 BFGS: 397 17:26:35 -1742.760104 0.1611 BFGS: 398 17:26:35 -1742.786754 0.1606 BFGS: 399 17:26:36 -1742.813312 0.1600 BFGS: 400 17:26:36 -1742.839779 0.1595 BFGS: 401 17:26:37 -1742.866155 0.1589 BFGS: 402 17:26:37 -1742.892441 0.1584 BFGS: 403 17:26:38 -1742.918636 0.1579 BFGS: 404 17:26:38 -1742.944740 0.1573 BFGS: 405 17:26:39 -1742.970755 0.1568 BFGS: 406 17:26:39 -1742.996680 0.1563 BFGS: 407 17:26:40 -1743.022516 0.1557 BFGS: 408 17:26:40 -1743.048262 0.1552 BFGS: 409 17:26:41 -1743.073920 0.1547 BFGS: 410 17:26:41 -1743.099489 0.1542 BFGS: 411 17:26:42 -1743.124969 0.1536 BFGS: 412 17:26:42 -1743.150361 0.1531 BFGS: 413 17:26:43 -1743.175665 0.1526 BFGS: 414 17:26:43 -1743.200882 0.1521 BFGS: 415 17:26:44 -1743.226011 0.1516 BFGS: 416 17:26:44 -1743.251052 0.1511 BFGS: 417 17:26:45 -1743.276007 0.1505 BFGS: 418 17:26:45 -1743.300875 0.1500 BFGS: 419 17:26:46 -1743.325656 0.1495 BFGS: 420 17:26:46 -1743.350351 0.1490 BFGS: 421 17:26:47 -1743.374960 0.1485 BFGS: 422 17:26:47 -1743.399483 0.1480 BFGS: 423 17:26:47 -1743.423921 0.1475 BFGS: 424 17:26:48 -1743.448273 0.1470 BFGS: 425 17:26:48 -1743.472540 0.1465 BFGS: 426 17:26:49 -1743.496723 0.1460 BFGS: 427 17:26:49 -1743.520820 0.1455 BFGS: 428 17:26:49 -1743.544834 0.1450 BFGS: 429 17:26:50 -1743.568763 0.1445 BFGS: 430 17:26:50 -1743.592608 0.1440 BFGS: 431 17:26:51 -1743.616370 0.1435 BFGS: 432 17:26:51 -1743.640048 0.1430 BFGS: 433 17:26:51 -1743.663643 0.1425 BFGS: 434 17:26:52 -1743.687155 0.1420 BFGS: 435 17:26:52 -1743.710584 0.1415 BFGS: 436 17:26:53 -1743.733931 0.1410 BFGS: 437 17:26:53 -1743.757195 0.1405 BFGS: 438 17:26:53 -1743.780378 0.1401 BFGS: 439 17:26:54 -1743.803478 0.1396 BFGS: 440 17:26:54 -1743.826497 0.1391 BFGS: 441 17:26:55 -1743.849435 0.1386 BFGS: 442 17:26:55 -1743.872292 0.1381 BFGS: 443 17:26:56 -1743.895068 0.1376 BFGS: 444 17:26:56 -1743.917763 0.1372 BFGS: 445 17:26:57 -1743.940378 0.1367 BFGS: 446 17:26:57 -1743.962912 0.1362 BFGS: 447 17:26:58 -1743.985367 0.1357 BFGS: 448 17:26:58 -1744.007742 0.1353 BFGS: 449 17:26:58 -1744.030037 0.1348 BFGS: 450 17:26:59 -1744.052254 0.1343 BFGS: 451 17:26:59 -1744.074391 0.1339 BFGS: 452 17:26:59 -1744.096449 0.1334 BFGS: 453 17:27:00 -1744.118429 0.1329 BFGS: 454 17:27:00 -1744.140331 0.1325 BFGS: 455 17:27:00 -1744.162154 0.1320 BFGS: 456 17:27:01 -1744.183900 0.1315 BFGS: 457 17:27:01 -1744.205568 0.1311 BFGS: 458 17:27:01 -1744.227158 0.1306 BFGS: 459 17:27:02 -1744.248672 0.1302 BFGS: 460 17:27:02 -1744.270108 0.1297 BFGS: 461 17:27:02 -1744.291467 0.1292 BFGS: 462 17:27:03 -1744.312750 0.1288 BFGS: 463 17:27:03 -1744.333957 0.1283 BFGS: 464 17:27:04 -1744.355088 0.1279 BFGS: 465 17:27:04 -1744.376143 0.1274 BFGS: 466 17:27:04 -1744.397122 0.1270 BFGS: 467 17:27:04 -1744.418026 0.1265 BFGS: 468 17:27:05 -1744.438854 0.1261 BFGS: 469 17:27:05 -1744.459608 0.1257 BFGS: 470 17:27:05 -1744.480287 0.1252 BFGS: 471 17:27:06 -1744.500891 0.1248 BFGS: 472 17:27:06 -1744.521421 0.1243 BFGS: 473 17:27:06 -1744.541877 0.1239 BFGS: 474 17:27:07 -1744.562259 0.1235 BFGS: 475 17:27:07 -1744.582568 0.1230 BFGS: 476 17:27:08 -1744.602803 0.1226 BFGS: 477 17:27:08 -1744.622965 0.1221 BFGS: 478 17:27:08 -1744.643054 0.1217 BFGS: 479 17:27:08 -1744.663070 0.1213 BFGS: 480 17:27:09 -1744.683013 0.1208 BFGS: 481 17:27:09 -1744.702885 0.1204 BFGS: 482 17:27:10 -1744.722684 0.1200 BFGS: 483 17:27:10 -1744.742411 0.1196 BFGS: 484 17:27:10 -1744.762067 0.1191 BFGS: 485 17:27:11 -1744.781651 0.1187 BFGS: 486 17:27:11 -1744.801163 0.1183 BFGS: 487 17:27:11 -1744.820605 0.1179 BFGS: 488 17:27:12 -1744.839976 0.1174 BFGS: 489 17:27:12 -1744.859277 0.1170 BFGS: 490 17:27:13 -1744.878507 0.1166 BFGS: 491 17:27:13 -1744.897666 0.1162 BFGS: 492 17:27:14 -1744.916756 0.1158 BFGS: 493 17:27:14 -1744.935776 0.1154 BFGS: 494 17:27:15 -1744.954727 0.1149 BFGS: 495 17:27:15 -1744.973608 0.1145 BFGS: 496 17:27:15 -1744.992420 0.1141 BFGS: 497 17:27:16 -1745.011163 0.1137 BFGS: 498 17:27:16 -1745.029838 0.1133 BFGS: 499 17:27:16 -1745.048444 0.1129 BFGS: 500 17:27:17 -1745.066982 0.1125 BFGS: 501 17:27:17 -1745.085451 0.1121 BFGS: 502 17:27:17 -1745.103853 0.1117 BFGS: 503 17:27:18 -1745.122187 0.1113 BFGS: 504 17:27:18 -1745.140454 0.1109 BFGS: 505 17:27:19 -1745.158653 0.1105 BFGS: 506 17:27:19 -1745.176786 0.1101 BFGS: 507 17:27:20 -1745.194851 0.1097 BFGS: 508 17:27:20 -1745.212850 0.1093 BFGS: 509 17:27:20 -1745.230783 0.1089 BFGS: 510 17:27:21 -1745.248649 0.1085 BFGS: 511 17:27:21 -1745.266449 0.1081 BFGS: 512 17:27:21 -1745.284184 0.1077 BFGS: 513 17:27:22 -1745.301853 0.1073 BFGS: 514 17:27:22 -1745.319456 0.1069 BFGS: 515 17:27:22 -1745.336995 0.1065 BFGS: 516 17:27:23 -1745.354468 0.1062 BFGS: 517 17:27:23 -1745.371877 0.1058 BFGS: 518 17:27:23 -1745.389221 0.1054 BFGS: 519 17:27:23 -1745.406500 0.1050 BFGS: 520 17:27:24 -1745.423716 0.1046 BFGS: 521 17:27:24 -1745.440867 0.1042 BFGS: 522 17:27:24 -1745.457955 0.1039 BFGS: 523 17:27:24 -1745.474979 0.1035 BFGS: 524 17:27:25 -1745.491939 0.1031 BFGS: 525 17:27:25 -1745.508837 0.1027 BFGS: 526 17:27:25 -1745.525671 0.1024 BFGS: 527 17:27:26 -1745.542443 0.1020 BFGS: 528 17:27:26 -1745.559152 0.1016 BFGS: 529 17:27:27 -1745.575799 0.1012 BFGS: 530 17:27:27 -1745.592384 0.1009 BFGS: 531 17:27:27 -1745.608906 0.1005 BFGS: 532 17:27:28 -1745.625367 0.1001 BFGS: 533 17:27:28 -1745.641766 0.0998 BFGS: 534 17:27:29 -1745.658104 0.0994 BFGS: 535 17:27:29 -1745.674381 0.0990 BFGS: 536 17:27:30 -1745.690596 0.0987 BFGS: 537 17:27:30 -1745.706751 0.0983 BFGS: 538 17:27:30 -1745.722846 0.0980 BFGS: 539 17:27:31 -1745.738882 0.0976 BFGS: 540 17:27:31 -1745.754861 0.0972 BFGS: 541 17:27:32 -1745.770783 0.0969 BFGS: 542 17:27:32 -1745.786650 0.0966 BFGS: 543 17:27:32 -1745.802465 0.0962 BFGS: 544 17:27:33 -1745.818230 0.0959 BFGS: 545 17:27:33 -1745.833947 0.0956 BFGS: 546 17:27:33 -1745.849618 0.0953 BFGS: 547 17:27:34 -1745.865247 0.0951 BFGS: 548 17:27:34 -1745.880837 0.0948 BFGS: 549 17:27:34 -1745.896391 0.0946 BFGS: 550 17:27:34 -1745.911912 0.0943 BFGS: 551 17:27:35 -1745.927405 0.0941 BFGS: 552 17:27:36 -1745.942873 0.0939 BFGS: 553 17:27:36 -1745.958319 0.0938 BFGS: 554 17:27:37 -1745.973750 0.0936 BFGS: 555 17:27:37 -1745.989167 0.0935 BFGS: 556 17:27:37 -1746.004576 0.0934 BFGS: 557 17:27:38 -1746.019981 0.0933 BFGS: 558 17:27:38 -1746.035386 0.0933 BFGS: 559 17:27:38 -1746.050796 0.0933 BFGS: 560 17:27:39 -1746.066215 0.0932 BFGS: 561 17:27:40 -1746.081648 0.0933 BFGS: 562 17:27:40 -1746.097098 0.0933 BFGS: 563 17:27:41 -1746.112567 0.0933 BFGS: 564 17:27:41 -1746.128057 0.0934 BFGS: 565 17:27:42 -1746.143568 0.0935 BFGS: 566 17:27:43 -1746.159100 0.0936 BFGS: 567 17:27:43 -1746.174651 0.0937 BFGS: 568 17:27:44 -1746.190215 0.0937 BFGS: 569 17:27:44 -1746.205788 0.0938 BFGS: 570 17:27:44 -1746.221361 0.0938 BFGS: 571 17:27:45 -1746.236923 0.0938 BFGS: 572 17:27:45 -1746.252466 0.0938 BFGS: 573 17:27:46 -1746.267976 0.0937 BFGS: 574 17:27:46 -1746.283437 0.0935 BFGS: 575 17:27:46 -1746.298833 0.0933 BFGS: 576 17:27:47 -1746.314140 0.0930 BFGS: 577 17:27:47 -1746.329336 0.0925 BFGS: 578 17:27:47 -1746.344395 0.0919 BFGS: 579 17:27:48 -1746.359288 0.0912 BFGS: 580 17:27:48 -1746.373984 0.0903 BFGS: 581 17:27:49 -1746.388452 0.0892 BFGS: 582 17:27:49 -1746.402659 0.0880 BFGS: 583 17:27:50 -1746.416573 0.0865 BFGS: 584 17:27:50 -1746.430161 0.0849 BFGS: 585 17:27:50 -1746.443581 0.0841 BFGS: 586 17:27:51 -1746.456948 0.0835 BFGS: 587 17:27:51 -1746.470250 0.0828 BFGS: 588 17:27:52 -1746.483488 0.0822 BFGS: 589 17:27:52 -1746.496664 0.0817 BFGS: 590 17:27:53 -1746.509780 0.0811 BFGS: 591 17:27:53 -1746.522839 0.0806 BFGS: 592 17:27:54 -1746.535842 0.0802 BFGS: 593 17:27:54 -1746.548789 0.0797 BFGS: 594 17:27:55 -1746.561684 0.0793 BFGS: 595 17:27:55 -1746.574525 0.0789 BFGS: 596 17:27:56 -1746.587314 0.0785 BFGS: 597 17:27:56 -1746.600052 0.0781 BFGS: 598 17:27:56 -1746.612738 0.0777 BFGS: 599 17:27:57 -1746.625374 0.0773 BFGS: 600 17:27:57 -1746.637960 0.0770 BFGS: 601 17:27:57 -1746.650497 0.0766 BFGS: 602 17:27:57 -1746.662983 0.0763 BFGS: 603 17:27:57 -1746.675421 0.0759 BFGS: 604 17:27:58 -1746.687809 0.0756 BFGS: 605 17:27:58 -1746.700149 0.0753 BFGS: 606 17:27:58 -1746.712441 0.0750 BFGS: 607 17:27:58 -1746.724684 0.0747 BFGS: 608 17:27:58 -1746.736879 0.0743 BFGS: 609 17:27:58 -1746.749026 0.0740 BFGS: 610 17:27:59 -1746.761126 0.0737 BFGS: 611 17:27:59 -1746.773178 0.0734 BFGS: 612 17:27:59 -1746.785183 0.0731 BFGS: 613 17:27:59 -1746.797141 0.0729 BFGS: 614 17:28:00 -1746.809052 0.0726 BFGS: 615 17:28:00 -1746.820916 0.0723 BFGS: 616 17:28:00 -1746.832734 0.0720 BFGS: 617 17:28:00 -1746.844505 0.0717 BFGS: 618 17:28:00 -1746.856230 0.0714 BFGS: 619 17:28:01 -1746.867909 0.0711 BFGS: 620 17:28:01 -1746.879542 0.0709 BFGS: 621 17:28:01 -1746.891129 0.0706 BFGS: 622 17:28:01 -1746.902671 0.0703 BFGS: 623 17:28:02 -1746.914168 0.0700 BFGS: 624 17:28:02 -1746.925619 0.0698 BFGS: 625 17:28:02 -1746.937025 0.0695 BFGS: 626 17:28:02 -1746.948386 0.0692 BFGS: 627 17:28:02 -1746.959702 0.0690 BFGS: 628 17:28:03 -1746.970974 0.0687 BFGS: 629 17:28:03 -1746.982201 0.0684 BFGS: 630 17:28:03 -1746.993384 0.0682 BFGS: 631 17:28:03 -1747.004523 0.0679 BFGS: 632 17:28:03 -1747.015618 0.0676 BFGS: 633 17:28:04 -1747.026669 0.0674 BFGS: 634 17:28:04 -1747.037676 0.0671 BFGS: 635 17:28:04 -1747.048640 0.0669 BFGS: 636 17:28:04 -1747.059560 0.0666 BFGS: 637 17:28:04 -1747.070438 0.0663 BFGS: 638 17:28:05 -1747.081272 0.0661 BFGS: 639 17:28:05 -1747.092063 0.0658 BFGS: 640 17:28:05 -1747.102812 0.0656 BFGS: 641 17:28:05 -1747.113518 0.0653 BFGS: 642 17:28:05 -1747.124181 0.0651 BFGS: 643 17:28:06 -1747.134803 0.0648 BFGS: 644 17:28:06 -1747.145384 0.0646 BFGS: 645 17:28:06 -1747.155941 0.0644 BFGS: 646 17:28:06 -1747.166517 0.0645 BFGS: 647 17:28:06 -1747.177190 0.0647 BFGS: 648 17:28:07 -1747.188073 0.0654 BFGS: 649 17:28:07 -1747.199328 0.0666 BFGS: 650 17:28:07 -1747.211185 0.0686 BFGS: 651 17:28:07 -1747.223996 0.0717 BFGS: 652 17:28:07 -1747.238340 0.0764 BFGS: 653 17:28:08 -1747.255272 0.0835 BFGS: 654 17:28:08 -1747.277036 0.0950 BFGS: 655 17:28:08 -1747.309557 0.1152 BFGS: 656 17:28:08 -1747.375011 0.1942 BFGS: 657 17:28:09 -1747.627994 0.4779 BFGS: 658 17:28:09 -1748.658882 0.4589 BFGS: 659 17:28:09 -1748.557289 0.7234 BFGS: 660 17:28:09 -1748.757745 0.2803 BFGS: 661 17:28:09 -1748.776814 0.2652 BFGS: 662 17:28:10 -1748.787083 0.2783 BFGS: 663 17:28:10 -1748.825534 0.2847 BFGS: 664 17:28:10 -1748.854909 0.2835 BFGS: 665 17:28:10 -1748.883866 0.2759 BFGS: 666 17:28:11 -1748.912204 0.2658 BFGS: 667 17:28:11 -1748.939103 0.2553 BFGS: 668 17:28:11 -1748.964209 0.2440 BFGS: 669 17:28:11 -1748.987774 0.2333 BFGS: 670 17:28:12 -1749.010296 0.2225 BFGS: 671 17:28:12 -1749.032320 0.2124 BFGS: 672 17:28:12 -1749.054254 0.2024 BFGS: 673 17:28:12 -1749.076382 0.1998 BFGS: 674 17:28:12 -1749.098855 0.2126 BFGS: 675 17:28:13 -1749.121747 0.2233 BFGS: 676 17:28:13 -1749.145067 0.2317 BFGS: 677 17:28:13 -1749.168792 0.2383 BFGS: 678 17:28:13 -1749.192867 0.2429 BFGS: 679 17:28:13 -1749.217226 0.2460 BFGS: 680 17:28:14 -1749.241786 0.2474 BFGS: 681 17:28:14 -1749.266456 0.2473 BFGS: 682 17:28:14 -1749.291135 0.2458 BFGS: 683 17:28:14 -1749.315718 0.2430 BFGS: 684 17:28:15 -1749.340094 0.2388 BFGS: 685 17:28:15 -1749.364147 0.2336 BFGS: 686 17:28:15 -1749.387756 0.2270 BFGS: 687 17:28:15 -1749.410801 0.2195 BFGS: 688 17:28:15 -1749.433153 0.2108 BFGS: 689 17:28:16 -1749.454690 0.2011 BFGS: 690 17:28:16 -1749.475281 0.1903 BFGS: 691 17:28:16 -1749.494799 0.1787 BFGS: 692 17:28:16 -1749.513114 0.1660 BFGS: 693 17:28:16 -1749.530096 0.1524 BFGS: 694 17:28:17 -1749.545611 0.1377 BFGS: 695 17:28:17 -1749.559526 0.1222 BFGS: 696 17:28:17 -1749.571699 0.1054 BFGS: 697 17:28:17 -1749.581982 0.0878 BFGS: 698 17:28:18 -1749.590208 0.0686 BFGS: 699 17:28:18 -1749.596188 0.0482 BFGS: 700 17:28:18 -1749.599676 0.0239 BFGS: 701 17:28:19 -1749.600446 0.0065 BFGS: 702 17:28:19 -1749.600516 0.0039 BFGS: 703 17:28:19 -1749.600600 0.0010 BFGS: 704 17:28:19 -1749.600601 0.0005 BFGS: 705 17:28:19 -1749.600601 0.0001 BFGS: 706 17:28:20 -1749.600601 0.0000 BFGS: 707 17:28:20 -1749.600601 0.0000 BFGS: 708 17:28:20 -1749.600601 0.0000 BFGS: 709 17:28:20 -1749.600601 0.0000 Minimization converged after 709 steps. Maximum force component: 1.4263286373680485e-09 eV/Angstrom Maximum stress component: 5.423327648361271e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.35530895e-35 4.17965880e-02 7.91814264e-01] [1.92557894e-35 9.58203412e-01 7.91814264e-01] [0.00000000e+00 4.17965880e-02 2.08185736e-01] [0.00000000e+00 9.58203412e-01 2.08185736e-01] [7.91814264e-01 1.00000000e+00 4.17965880e-02] [7.91814264e-01 1.00000000e+00 9.58203412e-01] [2.08185736e-01 1.00000000e+00 4.17965880e-02] [2.08185736e-01 1.00000000e+00 9.58203412e-01] [4.17965880e-02 7.91814264e-01 1.32671622e-35] [9.58203412e-01 7.91814264e-01 1.85932711e-35] [4.17965880e-02 2.08185736e-01 0.00000000e+00] [9.58203412e-01 2.08185736e-01 0.00000000e+00] [8.91297853e-36 5.41796588e-01 2.91814264e-01] [2.25086227e-35 4.58203412e-01 2.91814264e-01] [4.02798061e-35 5.41796588e-01 7.08185736e-01] [4.09716883e-35 4.58203412e-01 7.08185736e-01] [7.91814264e-01 5.00000000e-01 5.41796588e-01] [7.91814264e-01 5.00000000e-01 4.58203412e-01] [2.08185736e-01 5.00000000e-01 5.41796588e-01] [2.08185736e-01 5.00000000e-01 4.58203412e-01] [4.17965880e-02 2.91814264e-01 5.00000000e-01] [9.58203412e-01 2.91814264e-01 5.00000000e-01] [4.17965880e-02 7.08185736e-01 5.00000000e-01] [9.58203412e-01 7.08185736e-01 5.00000000e-01] [5.00000000e-01 4.17965880e-02 2.91814264e-01] [5.00000000e-01 9.58203412e-01 2.91814264e-01] [5.00000000e-01 4.17965880e-02 7.08185736e-01] [5.00000000e-01 9.58203412e-01 7.08185736e-01] [2.91814264e-01 1.00000000e+00 5.41796588e-01] [2.91814264e-01 1.00000000e+00 4.58203412e-01] [7.08185736e-01 1.00000000e+00 5.41796588e-01] [7.08185736e-01 1.00000000e+00 4.58203412e-01] [5.41796588e-01 7.91814264e-01 5.00000000e-01] [4.58203412e-01 7.91814264e-01 5.00000000e-01] [5.41796588e-01 2.08185736e-01 5.00000000e-01] [4.58203412e-01 2.08185736e-01 5.00000000e-01] [5.00000000e-01 5.41796588e-01 7.91814264e-01] [5.00000000e-01 4.58203412e-01 7.91814264e-01] [5.00000000e-01 5.41796588e-01 2.08185736e-01] [5.00000000e-01 4.58203412e-01 2.08185736e-01] [2.91814264e-01 5.00000000e-01 4.17965880e-02] [2.91814264e-01 5.00000000e-01 9.58203412e-01] [7.08185736e-01 5.00000000e-01 4.17965880e-02] [7.08185736e-01 5.00000000e-01 9.58203412e-01] [5.41796588e-01 2.91814264e-01 1.48939572e-35] [4.58203412e-01 2.91814264e-01 1.83262399e-35] [5.41796588e-01 7.08185736e-01 0.00000000e+00] [4.58203412e-01 7.08185736e-01 0.00000000e+00] [5.85231224e-01 8.18658346e-01 5.70278718e-01] [4.14768776e-01 1.81341654e-01 5.70278718e-01] [4.14768776e-01 8.18658346e-01 4.29721282e-01] [5.85231224e-01 1.81341654e-01 4.29721282e-01] [5.70278718e-01 5.85231224e-01 8.18658346e-01] [5.70278718e-01 4.14768776e-01 1.81341654e-01] [4.29721282e-01 4.14768776e-01 8.18658346e-01] [4.29721282e-01 5.85231224e-01 1.81341654e-01] [8.18658346e-01 5.70278718e-01 5.85231224e-01] [1.81341654e-01 5.70278718e-01 4.14768776e-01] [8.18658346e-01 4.29721282e-01 4.14768776e-01] [1.81341654e-01 4.29721282e-01 5.85231224e-01] [5.85231224e-01 3.18658346e-01 7.02787178e-02] [4.14768776e-01 6.81341654e-01 7.02787178e-02] [4.14768776e-01 3.18658346e-01 9.29721282e-01] [5.85231224e-01 6.81341654e-01 9.29721282e-01] [5.70278718e-01 8.52312243e-02 3.18658346e-01] [5.70278718e-01 9.14768776e-01 6.81341654e-01] [4.29721282e-01 9.14768776e-01 3.18658346e-01] [4.29721282e-01 8.52312243e-02 6.81341654e-01] [8.18658346e-01 7.02787178e-02 8.52312243e-02] [1.81341654e-01 7.02787178e-02 9.14768776e-01] [8.18658346e-01 9.29721282e-01 9.14768776e-01] [1.81341654e-01 9.29721282e-01 8.52312243e-02] [8.52312243e-02 8.18658346e-01 7.02787178e-02] [9.14768776e-01 1.81341654e-01 7.02787178e-02] [9.14768776e-01 8.18658346e-01 9.29721282e-01] [8.52312243e-02 1.81341654e-01 9.29721282e-01] [7.02787178e-02 5.85231224e-01 3.18658346e-01] [7.02787178e-02 4.14768776e-01 6.81341654e-01] [9.29721282e-01 4.14768776e-01 3.18658346e-01] [9.29721282e-01 5.85231224e-01 6.81341654e-01] [3.18658346e-01 5.70278718e-01 8.52312243e-02] [6.81341654e-01 5.70278718e-01 9.14768776e-01] [3.18658346e-01 4.29721282e-01 9.14768776e-01] [6.81341654e-01 4.29721282e-01 8.52312243e-02] [8.52312243e-02 3.18658346e-01 5.70278718e-01] [9.14768776e-01 6.81341654e-01 5.70278718e-01] [9.14768776e-01 3.18658346e-01 4.29721282e-01] [8.52312243e-02 6.81341654e-01 4.29721282e-01] [7.02787178e-02 8.52312243e-02 8.18658346e-01] [7.02787178e-02 9.14768776e-01 1.81341654e-01] [9.29721282e-01 9.14768776e-01 8.18658346e-01] [9.29721282e-01 8.52312243e-02 1.81341654e-01] [3.18658346e-01 7.02787178e-02 5.85231224e-01] [6.81341654e-01 7.02787178e-02 4.14768776e-01] [3.18658346e-01 9.29721282e-01 4.14768776e-01] [6.81341654e-01 9.29721282e-01 5.85231224e-01] [4.14768776e-01 1.81341654e-01 4.29721282e-01] 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[4.34346363e-02 1.55509942e-01 8.62092982e-01] [4.34346363e-02 8.44490058e-01 1.37907018e-01] [9.56565364e-01 8.44490058e-01 8.62092982e-01] [9.56565364e-01 1.55509942e-01 1.37907018e-01] [3.62092982e-01 5.43434636e-01 1.55509942e-01] [6.37907018e-01 5.43434636e-01 8.44490058e-01] [3.62092982e-01 4.56565364e-01 8.44490058e-01] [6.37907018e-01 4.56565364e-01 1.55509942e-01] [1.55509942e-01 3.62092982e-01 5.43434636e-01] [8.44490058e-01 6.37907018e-01 5.43434636e-01] [8.44490058e-01 3.62092982e-01 4.56565364e-01] [1.55509942e-01 6.37907018e-01 4.56565364e-01] [5.43434636e-01 6.55509942e-01 8.62092982e-01] [5.43434636e-01 3.44490058e-01 1.37907018e-01] [4.56565364e-01 3.44490058e-01 8.62092982e-01] [4.56565364e-01 6.55509942e-01 1.37907018e-01] [8.62092982e-01 4.34346363e-02 1.55509942e-01] [1.37907018e-01 4.34346363e-02 8.44490058e-01] [8.62092982e-01 9.56565364e-01 8.44490058e-01] [1.37907018e-01 9.56565364e-01 1.55509942e-01] [1.55509942e-01 8.62092982e-01 4.34346363e-02] [8.44490058e-01 1.37907018e-01 4.34346363e-02] [8.44490058e-01 8.62092982e-01 9.56565364e-01] [1.55509942e-01 1.37907018e-01 9.56565364e-01] [5.43434636e-01 1.55509942e-01 3.62092982e-01] [5.43434636e-01 8.44490058e-01 6.37907018e-01] [4.56565364e-01 8.44490058e-01 3.62092982e-01] [4.56565364e-01 1.55509942e-01 6.37907018e-01] [8.62092982e-01 5.43434636e-01 6.55509942e-01] [1.37907018e-01 5.43434636e-01 3.44490058e-01] [8.62092982e-01 4.56565364e-01 3.44490058e-01] [1.37907018e-01 4.56565364e-01 6.55509942e-01] [3.44490058e-01 6.37907018e-01 9.56565364e-01] [6.55509942e-01 3.62092982e-01 9.56565364e-01] [6.55509942e-01 6.37907018e-01 4.34346363e-02] [3.44490058e-01 3.62092982e-01 4.34346363e-02] [9.56565364e-01 3.44490058e-01 6.37907018e-01] [9.56565364e-01 6.55509942e-01 3.62092982e-01] [4.34346363e-02 6.55509942e-01 6.37907018e-01] [4.34346363e-02 3.44490058e-01 3.62092982e-01] [6.37907018e-01 9.56565364e-01 3.44490058e-01] [3.62092982e-01 9.56565364e-01 6.55509942e-01] [6.37907018e-01 4.34346363e-02 6.55509942e-01] [3.62092982e-01 4.34346363e-02 3.44490058e-01] [3.44490058e-01 1.37907018e-01 4.56565364e-01] [6.55509942e-01 8.62092982e-01 4.56565364e-01] [6.55509942e-01 1.37907018e-01 5.43434636e-01] [3.44490058e-01 8.62092982e-01 5.43434636e-01] [9.56565364e-01 8.44490058e-01 1.37907018e-01] [9.56565364e-01 1.55509942e-01 8.62092982e-01] [4.34346363e-02 1.55509942e-01 1.37907018e-01] [4.34346363e-02 8.44490058e-01 8.62092982e-01] [6.37907018e-01 4.56565364e-01 8.44490058e-01] [3.62092982e-01 4.56565364e-01 1.55509942e-01] [6.37907018e-01 5.43434636e-01 1.55509942e-01] [3.62092982e-01 5.43434636e-01 8.44490058e-01] [8.44490058e-01 6.37907018e-01 4.56565364e-01] [1.55509942e-01 3.62092982e-01 4.56565364e-01] [1.55509942e-01 6.37907018e-01 5.43434636e-01] [8.44490058e-01 3.62092982e-01 5.43434636e-01] [4.56565364e-01 3.44490058e-01 1.37907018e-01] [4.56565364e-01 6.55509942e-01 8.62092982e-01] [5.43434636e-01 6.55509942e-01 1.37907018e-01] [5.43434636e-01 3.44490058e-01 8.62092982e-01] [1.37907018e-01 9.56565364e-01 8.44490058e-01] [8.62092982e-01 9.56565364e-01 1.55509942e-01] [1.37907018e-01 4.34346363e-02 1.55509942e-01] [8.62092982e-01 4.34346363e-02 8.44490058e-01] [8.44490058e-01 1.37907018e-01 9.56565364e-01] [1.55509942e-01 8.62092982e-01 9.56565364e-01] [1.55509942e-01 1.37907018e-01 4.34346363e-02] [8.44490058e-01 8.62092982e-01 4.34346363e-02] [4.56565364e-01 8.44490058e-01 6.37907018e-01] [4.56565364e-01 1.55509942e-01 3.62092982e-01] [5.43434636e-01 1.55509942e-01 6.37907018e-01] [5.43434636e-01 8.44490058e-01 3.62092982e-01] [1.37907018e-01 4.56565364e-01 3.44490058e-01] [8.62092982e-01 4.56565364e-01 6.55509942e-01] [1.37907018e-01 5.43434636e-01 6.55509942e-01] [8.62092982e-01 5.43434636e-01 3.44490058e-01]] cellpar = Cell([[17.05455752767893, -1.478837125277614e-37, 0.0], [-8.60570923980341e-38, 17.05455752767893, 0.0], [0.0, 0.0, 17.05455752767893]]) forces = [[ 1.85821106e-48 -3.68255149e-10 -1.26681679e-10] [-1.85821106e-48 3.68255149e-10 -1.26681679e-10] [ 1.85821106e-48 -3.68255149e-10 1.26681679e-10] [-1.85821106e-48 3.68255149e-10 1.26681679e-10] [-1.26681679e-10 1.09848391e-48 -3.68255149e-10] [-1.26681679e-10 1.09848391e-48 3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 -3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 3.68255149e-10] [-3.68255149e-10 -1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 -1.26681679e-10 0.00000000e+00] [-3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 1.85821106e-48 -3.68255149e-10 -1.26681679e-10] [-1.85821106e-48 3.68255149e-10 -1.26681679e-10] [ 1.85821106e-48 -3.68255149e-10 1.26681679e-10] [-1.85821106e-48 3.68255149e-10 1.26681679e-10] [-1.26681679e-10 1.09848391e-48 -3.68255149e-10] [-1.26681679e-10 1.09848391e-48 3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 -3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 3.68255149e-10] [-3.68255149e-10 -1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 -1.26681679e-10 0.00000000e+00] [-3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 1.85821106e-48 -3.68255149e-10 -1.26681679e-10] [-1.85821106e-48 3.68255149e-10 -1.26681679e-10] [ 1.85821106e-48 -3.68255149e-10 1.26681679e-10] [-1.85821106e-48 3.68255149e-10 1.26681679e-10] [-1.26681679e-10 1.09848391e-48 -3.68255149e-10] [-1.26681679e-10 1.09848391e-48 3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 -3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 3.68255149e-10] [-3.68255149e-10 -1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 -1.26681679e-10 0.00000000e+00] [-3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 1.85821106e-48 -3.68255149e-10 -1.26681679e-10] [-1.85821106e-48 3.68255149e-10 -1.26681679e-10] [ 1.85821106e-48 -3.68255149e-10 1.26681679e-10] [-1.85821106e-48 3.68255149e-10 1.26681679e-10] [-1.26681679e-10 1.09848391e-48 -3.68255149e-10] [-1.26681679e-10 1.09848391e-48 3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 -3.68255149e-10] [ 1.26681679e-10 -1.09848391e-48 3.68255149e-10] [-3.68255149e-10 -1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 -1.26681679e-10 0.00000000e+00] [-3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 3.68255149e-10 1.26681679e-10 0.00000000e+00] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [ 5.81009693e-10 1.42632864e-09 1.32382922e-09] [-5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.42632864e-09 1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [-1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [-5.81009693e-10 -1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 1.42632864e-09 -1.32382922e-09] [ 5.81009693e-10 -1.42632864e-09 1.32382922e-09] [-5.81009693e-10 1.42632864e-09 1.32382922e-09] [-1.32382922e-09 -5.81009693e-10 -1.42632864e-09] [-1.32382922e-09 5.81009693e-10 1.42632864e-09] [ 1.32382922e-09 5.81009693e-10 -1.42632864e-09] [ 1.32382922e-09 -5.81009693e-10 1.42632864e-09] [-1.42632864e-09 -1.32382922e-09 -5.81009693e-10] [ 1.42632864e-09 -1.32382922e-09 5.81009693e-10] [-1.42632864e-09 1.32382922e-09 5.81009693e-10] [ 1.42632864e-09 1.32382922e-09 -5.81009693e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 9.84955053e-10] [-9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 1.80230614e-10] [-1.80230614e-10 -9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 -5.09527904e-10] [ 1.80230614e-10 9.84955053e-10 5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10] [-5.09527904e-10 1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 -1.80230614e-10 9.84955053e-10] [ 5.09527904e-10 1.80230614e-10 -9.84955053e-10] [-5.09527904e-10 -1.80230614e-10 -9.84955053e-10] [ 9.84955053e-10 -5.09527904e-10 1.80230614e-10] [ 9.84955053e-10 5.09527904e-10 -1.80230614e-10] [-9.84955053e-10 5.09527904e-10 1.80230614e-10] [-9.84955053e-10 -5.09527904e-10 -1.80230614e-10] [ 1.80230614e-10 9.84955053e-10 -5.09527904e-10] [-1.80230614e-10 9.84955053e-10 5.09527904e-10] [ 1.80230614e-10 -9.84955053e-10 5.09527904e-10] [-1.80230614e-10 -9.84955053e-10 -5.09527904e-10]] stress = [ 5.42332765e-12 5.42332765e-12 5.42332765e-12 0.00000000e+00 0.00000000e+00 -2.26015527e-34] energy per atom = -7.290002505246614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0