element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR72_148_8f_4f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.794229', '1.434787', '0.85893138', '0.22979394', '0.11991875', '0.75467824', '0.29022042', '0.40040932', '0.73596048', '0.94768126', '0.89719171', '0.75960952', '0.041023857', '0.33359589', '0.84471815', '0.51843482', '0.43865797', '0.70571111', '0.44872596', '0.061254388', '0.98092357', '0.34918425', '0.28372019', '0.61326156', '0.24118526', '0.21965969', '0.99737508', '0.23783748', '0.17967101', '0.67143124', '0.18054872', '0.35784479', '0.88150258', '0.36337612', '0.41793163', '0.71060037', '0.28965427', '0.090649953'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.45605002 0.28296261 0.40288136] [0.27290891 0.08136001 0.48176933] [0.87568266 0.96308611 0.86027782] [0.3815331 0.04448053 0.37807642] [0.2441145 0.16194568 0.60060365] [0.30048062 0.3439761 0.40523049] [0.4429809 0.25422248 0.53794267] [0.25522606 0.13837581 0.3580355 ] [0.52574722 0.29195685 0.47162786] [0.26815632 0.04543013 0.40327492] [0.32723247 0.13633848 0.55427011] [0.34696551 0.27298491 0.36363486]] spacegroup = 148 cell = [[13.7942, 0, 0], [-6.8971, 11.946127624883, 0], [0, 0, 19.7918]] ========================================= Step Time Energy fmax BFGS: 0 23:24:48 -2940.755232 1.675818 BFGS: 1 23:24:49 -2943.788755 1.012300 BFGS: 2 23:24:50 -2945.349057 0.597084 BFGS: 3 23:24:51 -2945.529278 0.305248 BFGS: 4 23:24:52 -2945.636065 0.237077 BFGS: 5 23:24:54 -2945.688668 0.186378 BFGS: 6 23:24:55 -2945.772013 0.200982 BFGS: 7 23:24:56 -2945.822340 0.141693 BFGS: 8 23:24:58 -2945.862581 0.129298 BFGS: 9 23:25:01 -2945.893950 0.123202 BFGS: 10 23:25:03 -2945.925008 0.141804 BFGS: 11 23:25:05 -2945.939758 0.135438 BFGS: 12 23:25:08 -2945.957602 0.100334 BFGS: 13 23:25:12 -2945.970953 0.085713 BFGS: 14 23:25:16 -2945.984206 0.076795 BFGS: 15 23:25:18 -2945.995219 0.069857 BFGS: 16 23:25:21 -2946.002005 0.066054 BFGS: 17 23:25:23 -2946.006831 0.065341 BFGS: 18 23:25:25 -2946.010944 0.066564 BFGS: 19 23:25:28 -2946.012944 0.067968 BFGS: 20 23:25:30 -2946.014812 0.068707 BFGS: 21 23:25:33 -2946.015762 0.068728 BFGS: 22 23:25:37 -2946.019291 0.068120 BFGS: 23 23:25:41 -2946.020855 0.066910 BFGS: 24 23:25:44 -2946.025078 0.064958 BFGS: 25 23:25:48 -2946.025279 0.062337 BFGS: 26 23:25:50 -2946.025996 0.059681 BFGS: 27 23:25:52 -2946.029059 0.057830 BFGS: 28 23:25:55 -2946.029610 0.056721 BFGS: 29 23:25:57 -2946.032074 0.055490 BFGS: 30 23:25:59 -2946.035179 0.053549 BFGS: 31 23:25:59 -2946.036804 0.050977 BFGS: 32 23:26:00 -2946.039125 0.048427 BFGS: 33 23:26:02 -2946.037284 0.046369 BFGS: 34 23:26:03 -2946.040804 0.044131 BFGS: 35 23:26:04 -2946.044835 0.048169 BFGS: 36 23:26:07 -2946.045884 0.044740 BFGS: 37 23:26:10 -2946.049779 0.045060 BFGS: 38 23:26:12 -2946.053224 0.051148 BFGS: 39 23:26:13 -2946.057169 0.046699 BFGS: 40 23:26:14 -2946.059360 0.035056 BFGS: 41 23:26:16 -2946.059913 0.034649 BFGS: 42 23:26:18 -2946.062442 0.034191 BFGS: 43 23:26:20 -2946.061889 0.033508 BFGS: 44 23:26:23 -2946.062864 0.036479 BFGS: 45 23:26:27 -2946.065971 0.040275 BFGS: 46 23:26:31 -2946.068672 0.034047 BFGS: 47 23:26:35 -2946.071288 0.025144 BFGS: 48 23:26:37 -2946.072948 0.019478 BFGS: 49 23:26:40 -2946.073592 0.018813 BFGS: 50 23:26:44 -2946.073605 0.018885 BFGS: 51 23:26:47 -2946.074641 0.019097 BFGS: 52 23:26:51 -2946.075387 0.019306 BFGS: 53 23:26:54 -2946.070044 0.019447 BFGS: 54 23:26:56 -2946.070374 0.020015 BFGS: 55 23:26:58 -2946.069919 0.020344 BFGS: 56 23:26:59 -2946.070817 0.021668 BFGS: 57 23:27:01 -2946.071899 0.023046 BFGS: 58 23:27:03 -2946.072764 0.019484 BFGS: 59 23:27:04 -2946.073707 0.020285 BFGS: 60 23:27:06 -2946.073143 0.023637 BFGS: 61 23:27:07 -2946.074508 0.024341 BFGS: 62 23:27:08 -2946.075417 0.022341 BFGS: 63 23:27:10 -2946.076880 0.024254 BFGS: 64 23:27:12 -2946.077939 0.023598 BFGS: 65 23:27:14 -2946.076597 0.017773 BFGS: 66 23:27:16 -2946.077263 0.016754 BFGS: 67 23:27:19 -2946.078013 0.016138 BFGS: 68 23:27:21 -2946.072428 0.016363 BFGS: 69 23:27:23 -2946.069209 0.016866 BFGS: 70 23:27:27 -2946.070326 0.019112 BFGS: 71 23:27:29 -2946.071100 0.022040 BFGS: 72 23:27:31 -2946.076407 0.020668 BFGS: 73 23:27:32 -2946.077421 0.019266 BFGS: 74 23:27:34 -2946.078485 0.021396 BFGS: 75 23:27:37 -2946.073769 0.024844 BFGS: 76 23:27:39 -2946.074733 0.028007 BFGS: 77 23:27:42 -2946.075233 0.029591 BFGS: 78 23:27:44 -2946.077082 0.030224 BFGS: 79 23:27:48 -2946.077291 0.030280 BFGS: 80 23:27:49 -2946.077450 0.029915 BFGS: 81 23:27:53 -2946.077550 0.029335 BFGS: 82 23:27:56 -2946.077556 0.028630 BFGS: 83 23:27:59 -2946.077664 0.027881 BFGS: 84 23:28:01 -2946.076876 0.027350 BFGS: 85 23:28:05 -2946.077486 0.027212 BFGS: 86 23:28:09 -2946.077084 0.027204 BFGS: 87 23:28:12 -2946.077718 0.027205 BFGS: 88 23:28:15 -2946.077942 0.026993 BFGS: 89 23:28:18 -2946.078269 0.026421 BFGS: 90 23:28:20 -2946.078636 0.025404 BFGS: 91 23:28:22 -2946.078365 0.024174 BFGS: 92 23:28:24 -2946.079439 0.023089 BFGS: 93 23:28:28 -2946.080560 0.024181 BFGS: 94 23:28:31 -2946.082517 0.028411 BFGS: 95 23:28:36 -2946.083922 0.031008 BFGS: 96 23:28:39 -2946.084954 0.032699 BFGS: 97 23:28:41 -2946.085968 0.033888 BFGS: 98 23:28:44 -2946.086936 0.034781 BFGS: 99 23:28:47 -2946.088091 0.035481 BFGS: 100 23:28:50 -2946.087531 0.036057 BFGS: 101 23:28:56 -2946.082549 0.036558 BFGS: 102 23:28:59 -2946.081655 0.036991 BFGS: 103 23:29:01 -2946.089370 0.037374 BFGS: 104 23:29:06 -2946.090247 0.037747 BFGS: 105 23:29:09 -2946.093068 0.038022 BFGS: 106 23:29:13 -2946.095628 0.038340 BFGS: 107 23:29:18 -2946.096460 0.038627 BFGS: 108 23:29:22 -2946.098119 0.038862 BFGS: 109 23:29:25 -2946.099036 0.039050 BFGS: 110 23:29:28 -2946.101269 0.039192 BFGS: 111 23:29:31 -2946.102939 0.039388 BFGS: 112 23:29:35 -2946.103648 0.039522 BFGS: 113 23:29:37 -2946.105096 0.039654 BFGS: 114 23:29:40 -2946.106221 0.039755 BFGS: 115 23:29:42 -2946.113565 0.039854 BFGS: 116 23:29:47 -2946.114831 0.039983 BFGS: 117 23:29:51 -2946.116036 0.040065 BFGS: 118 23:29:54 -2946.116743 0.040131 BFGS: 119 23:29:57 -2946.118400 0.040293 BFGS: 120 23:30:00 -2946.121218 0.040422 BFGS: 121 23:30:04 -2946.122224 0.040546 BFGS: 122 23:30:08 -2946.123466 0.040689 BFGS: 123 23:30:12 -2946.124220 0.041054 BFGS: 124 23:30:16 -2946.119922 0.041367 BFGS: 125 23:30:20 -2946.121150 0.041686 BFGS: 126 23:30:23 -2946.122506 0.041999 BFGS: 127 23:30:27 -2946.123735 0.042276 BFGS: 128 23:30:31 -2946.125124 0.042542 BFGS: 129 23:30:33 -2946.126306 0.042789 BFGS: 130 23:30:36 -2946.127115 0.043030 BFGS: 131 23:30:38 -2946.128636 0.043226 BFGS: 132 23:30:40 -2946.129860 0.043435 BFGS: 133 23:30:41 -2946.131021 0.043624 BFGS: 134 23:30:43 -2946.132101 0.043806 BFGS: 135 23:30:45 -2946.133794 0.043948 BFGS: 136 23:30:47 -2946.134808 0.044104 BFGS: 137 23:30:48 -2946.137887 0.044220 BFGS: 138 23:30:50 -2946.138996 0.044352 BFGS: 139 23:30:52 -2946.141584 0.044551 BFGS: 140 23:30:54 -2946.142856 0.044607 BFGS: 141 23:30:56 -2946.144470 0.044703 BFGS: 142 23:31:00 -2946.145761 0.044798 BFGS: 143 23:31:05 -2946.146680 0.044881 BFGS: 144 23:31:09 -2946.147869 0.044953 BFGS: 145 23:31:14 -2946.149114 0.045016 BFGS: 146 23:31:17 -2946.150396 0.045071 BFGS: 147 23:31:20 -2946.151503 0.045117 BFGS: 148 23:31:24 -2946.155781 0.045155 BFGS: 149 23:31:28 -2946.156577 0.045197 BFGS: 150 23:31:31 -2946.158240 0.045211 BFGS: 151 23:31:33 -2946.158876 0.045246 BFGS: 152 23:31:34 -2946.160265 0.045252 BFGS: 153 23:31:38 -2946.161917 0.045244 BFGS: 154 23:31:41 -2946.163091 0.045251 BFGS: 155 23:31:43 -2946.164256 0.045245 BFGS: 156 23:31:46 -2946.165608 0.045228 BFGS: 157 23:31:49 -2946.166206 0.045216 BFGS: 158 23:31:53 -2946.161756 0.045171 BFGS: 159 23:31:56 -2946.162952 0.045128 BFGS: 160 23:31:58 -2946.164172 0.045086 BFGS: 161 23:32:00 -2946.164897 0.045052 BFGS: 162 23:32:02 -2946.167007 0.044984 BFGS: 163 23:32:05 -2946.169274 0.044947 BFGS: 164 23:32:08 -2946.172243 0.044877 BFGS: 165 23:32:13 -2946.173886 0.044794 BFGS: 166 23:32:17 -2946.174965 0.044746 BFGS: 167 23:32:24 -2946.175651 0.044695 BFGS: 168 23:32:27 -2946.180439 0.044606 BFGS: 169 23:32:29 -2946.181280 0.044545 BFGS: 170 23:32:32 -2946.182452 0.044452 BFGS: 171 23:32:34 -2946.184063 0.044361 BFGS: 172 23:32:35 -2946.186547 0.044237 BFGS: 173 23:32:36 -2946.187120 0.044177 BFGS: 174 23:32:38 -2946.188809 0.044076 BFGS: 175 23:32:39 -2946.188250 0.043987 BFGS: 176 23:32:41 -2946.189321 0.043875 BFGS: 177 23:32:42 -2946.188746 0.043792 BFGS: 178 23:32:43 -2946.189301 0.043670 BFGS: 179 23:32:44 -2946.190121 0.043538 BFGS: 180 23:32:45 -2946.191652 0.043417 BFGS: 181 23:32:47 -2946.192736 0.043329 BFGS: 182 23:32:50 -2946.193805 0.043213 BFGS: 183 23:32:55 -2946.194889 0.043100 BFGS: 184 23:33:00 -2946.195760 0.042977 BFGS: 185 23:33:03 -2946.196971 0.042851 BFGS: 186 23:33:07 -2946.200901 0.042725 BFGS: 187 23:33:12 -2946.202128 0.042589 BFGS: 188 23:33:15 -2946.203698 0.042460 BFGS: 189 23:33:18 -2946.204314 0.042333 BFGS: 190 23:33:20 -2946.205618 0.042184 BFGS: 191 23:33:23 -2946.206896 0.042045 BFGS: 192 23:33:26 -2946.207689 0.041900 BFGS: 193 23:33:30 -2946.209500 0.041737 BFGS: 194 23:33:34 -2946.210598 0.041584 BFGS: 195 23:33:40 -2946.211686 0.041423 BFGS: 196 23:33:45 -2946.206594 0.041291 BFGS: 197 23:33:49 -2946.207699 0.041059 BFGS: 198 23:33:55 -2946.208690 0.040911 BFGS: 199 23:34:01 -2946.210821 0.040741 BFGS: 200 23:34:06 -2946.212242 0.040559 BFGS: 201 23:34:11 -2946.213150 0.040384 BFGS: 202 23:34:16 -2946.213632 0.040239 BFGS: 203 23:34:20 -2946.215128 0.040015 BFGS: 204 23:34:21 -2946.216018 0.039844 BFGS: 205 23:34:27 -2946.216892 0.039650 BFGS: 206 23:34:34 -2946.219467 0.039457 BFGS: 207 23:34:38 -2946.220758 0.039267 BFGS: 208 23:34:41 -2946.222090 0.039060 BFGS: 209 23:34:44 -2946.221495 0.038857 BFGS: 210 23:34:46 -2946.222645 0.038644 BFGS: 211 23:34:49 -2946.223626 0.038434 BFGS: 212 23:34:51 -2946.224389 0.038217 BFGS: 213 23:34:54 -2946.226656 0.038000 BFGS: 214 23:34:56 -2946.231472 0.037747 BFGS: 215 23:34:59 -2946.230766 0.037535 BFGS: 216 23:35:00 -2946.231460 0.037319 BFGS: 217 23:35:02 -2946.232301 0.037104 BFGS: 218 23:35:04 -2946.232752 0.036885 BFGS: 219 23:35:06 -2946.235674 0.036650 BFGS: 220 23:35:08 -2946.236542 0.036411 BFGS: 221 23:35:10 -2946.237202 0.036193 BFGS: 222 23:35:13 -2946.240096 0.035949 BFGS: 223 23:35:16 -2946.241014 0.035712 BFGS: 224 23:35:19 -2946.241827 0.035472 BFGS: 225 23:35:23 -2946.241056 0.035226 BFGS: 226 23:35:26 -2946.248083 0.035068 BFGS: 227 23:35:30 -2946.248970 0.034755 BFGS: 228 23:35:33 -2946.249614 0.034490 BFGS: 229 23:35:37 -2946.250293 0.034226 BFGS: 230 23:35:39 -2946.252806 0.034022 BFGS: 231 23:35:42 -2946.253528 0.033710 BFGS: 232 23:35:46 -2946.252565 0.033452 BFGS: 233 23:35:49 -2946.253420 0.033175 BFGS: 234 23:35:54 -2946.254564 0.032902 BFGS: 235 23:35:57 -2946.255492 0.032619 BFGS: 236 23:35:59 -2946.256225 0.032336 BFGS: 237 23:36:01 -2946.257299 0.032045 BFGS: 238 23:36:02 -2946.259811 0.031751 BFGS: 239 23:36:03 -2946.260493 0.031440 BFGS: 240 23:36:03 -2946.261134 0.031158 BFGS: 241 23:36:06 -2946.263369 0.030854 BFGS: 242 23:36:08 -2946.262496 0.030555 BFGS: 243 23:36:09 -2946.263235 0.030243 BFGS: 244 23:36:12 -2946.264001 0.029936 BFGS: 245 23:36:16 -2946.264638 0.029615 BFGS: 246 23:36:20 -2946.264736 0.029296 BFGS: 247 23:36:24 -2946.265996 0.028965 BFGS: 248 23:36:26 -2946.266710 0.028634 BFGS: 249 23:36:29 -2946.268848 0.028319 BFGS: 250 23:36:32 -2946.269740 0.027958 BFGS: 251 23:36:35 -2946.270437 0.027616 BFGS: 252 23:36:38 -2946.271063 0.027266 BFGS: 253 23:36:42 -2946.271821 0.026914 BFGS: 254 23:36:46 -2946.274060 0.026557 BFGS: 255 23:36:51 -2946.274232 0.026187 BFGS: 256 23:36:53 -2946.276931 0.025803 BFGS: 257 23:36:56 -2946.277225 0.025455 BFGS: 258 23:36:59 -2946.278206 0.025087 BFGS: 259 23:37:01 -2946.278888 0.024721 BFGS: 260 23:37:04 -2946.280984 0.024345 BFGS: 261 23:37:07 -2946.281458 0.023951 BFGS: 262 23:37:11 -2946.283447 0.023581 BFGS: 263 23:37:14 -2946.283999 0.023200 BFGS: 264 23:37:17 -2946.284808 0.022822 BFGS: 265 23:37:19 -2946.284958 0.022428 BFGS: 266 23:37:23 -2946.285795 0.022031 BFGS: 267 23:37:26 -2946.286191 0.021628 BFGS: 268 23:37:30 -2946.286597 0.021217 BFGS: 269 23:37:34 -2946.287105 0.020801 BFGS: 270 23:37:38 -2946.287601 0.020379 BFGS: 271 23:37:43 -2946.288107 0.019948 BFGS: 272 23:37:47 -2946.288524 0.019513 BFGS: 273 23:37:49 -2946.288945 0.019070 BFGS: 274 23:37:54 -2946.289250 0.018622 BFGS: 275 23:37:57 -2946.289435 0.018169 BFGS: 276 23:38:01 -2946.296040 0.017706 BFGS: 277 23:38:04 -2946.301962 0.017256 BFGS: 278 23:38:06 -2946.302870 0.016821 BFGS: 279 23:38:09 -2946.302837 0.016335 BFGS: 280 23:38:13 -2946.303654 0.015872 BFGS: 281 23:38:16 -2946.302120 0.015395 BFGS: 282 23:38:18 -2946.302372 0.014906 BFGS: 283 23:38:19 -2946.302276 0.014419 BFGS: 284 23:38:20 -2946.303066 0.013923 BFGS: 285 23:38:22 -2946.304967 0.013423 BFGS: 286 23:38:23 -2946.313000 0.012940 BFGS: 287 23:38:24 -2946.313259 0.012389 BFGS: 288 23:38:26 -2946.313526 0.011911 BFGS: 289 23:38:27 -2946.313897 0.011396 BFGS: 290 23:38:28 -2946.314384 0.010889 BFGS: 291 23:38:30 -2946.314525 0.010366 BFGS: 292 23:38:32 -2946.323814 0.009775 BFGS: 293 23:38:35 -2946.324477 0.009242 BFGS: 294 23:38:38 -2946.322563 0.008737 BFGS: 295 23:38:40 -2946.323308 0.008203 BFGS: 296 23:38:43 -2946.331204 0.007623 BFGS: 297 23:38:46 -2946.329749 0.007035 BFGS: 298 23:38:49 -2946.329241 0.006579 BFGS: 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BFGS: 9982 02:27:06 -2946.330323 0.000001 BFGS: 9983 02:27:06 -2946.330338 0.000000 BFGS: 9984 02:27:06 -2946.330327 0.000001 BFGS: 9985 02:27:06 -2946.330325 0.000001 BFGS: 9986 02:27:06 -2946.330328 0.000000 BFGS: 9987 02:27:07 -2946.330332 0.000001 BFGS: 9988 02:27:07 -2946.330338 0.000000 BFGS: 9989 02:27:07 -2946.330330 0.000001 BFGS: 9990 02:27:07 -2946.330318 0.000000 BFGS: 9991 02:27:08 -2946.330331 0.000001 BFGS: 9992 02:27:08 -2946.330316 0.000001 BFGS: 9993 02:27:08 -2946.329739 0.000041 BFGS: 9994 02:27:08 -2946.330329 0.000001 BFGS: 9995 02:27:08 -2946.330326 0.000001 BFGS: 9996 02:27:09 -2946.330321 0.000001 BFGS: 9997 02:27:09 -2946.329730 0.000041 BFGS: 9998 02:27:09 -2946.330319 0.000001 BFGS: 9999 02:27:09 -2946.329738 0.000041 BFGS: 10000 02:27:10 -2946.330308 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.0336908262514504e-07 eV/Angstrom Maximum stress component: 3.5247002938721163e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.45772153 0.27803784 0.39784674] [0.72196216 0.17968368 0.39784674] [0.82031632 0.54227847 0.39784674] [0.12438819 0.61137117 0.73118008] [0.38862883 0.51301702 0.73118008] [0.48698298 0.87561181 0.73118008] [0.79105486 0.94470451 0.06451341] [0.05529549 0.84635035 0.06451341] [0.15364965 0.20894514 0.06451341] [0.54227847 0.72196216 0.60215326] [0.27803784 0.82031632 0.60215326] [0.17968368 0.45772153 0.60215326] [0.20894514 0.05529549 0.93548659] [0.94470451 0.15364965 0.93548659] [0.84635035 0.79105486 0.93548659] [0.87561181 0.38862883 0.26881992] [0.61137117 0.48698298 0.26881992] [0.51301702 0.12438819 0.26881992] [0.25910835 0.0783745 0.48090111] [0.9216255 0.18073385 0.48090111] [0.81926615 0.74089165 0.48090111] [0.92577502 0.41170784 0.81423444] [0.58829216 0.51406718 0.81423444] [0.48593282 0.07422498 0.81423444] [0.59244168 0.74504117 0.14756778] [0.25495883 0.84740051 0.14756778] [0.15259949 0.40755832 0.14756778] [0.74089165 0.9216255 0.51909889] [0.0783745 0.81926615 0.51909889] [0.18073385 0.25910835 0.51909889] [0.40755832 0.25495883 0.85243222] [0.74504117 0.15259949 0.85243222] [0.84740051 0.59244168 0.85243222] [0.07422498 0.58829216 0.18576556] [0.41170784 0.48593282 0.18576556] [0.51406718 0.92577502 0.18576556] [0.88184928 0.95863406 0.85945612] [0.04136594 0.92321522 0.85945612] [0.07678478 0.11815072 0.85945612] [0.54851594 0.29196739 0.19278945] [0.70803261 0.25654855 0.19278945] [0.74345145 0.45148406 0.19278945] [0.21518261 0.62530073 0.52612279] [0.37469927 0.58988188 0.52612279] [0.41011812 0.78481739 0.52612279] [0.11815072 0.04136594 0.14054388] [0.95863406 0.07678478 0.14054388] [0.92321522 0.88184928 0.14054388] [0.78481739 0.37469927 0.47387721] [0.62530073 0.41011812 0.47387721] [0.58988188 0.21518261 0.47387721] [0.45148406 0.70803261 0.80721055] [0.29196739 0.74345145 0.80721055] [0.25654855 0.54851594 0.80721055] [0.37350331 0.03883014 0.38422335] [0.96116986 0.33467317 0.38422335] [0.66532683 0.62649669 0.38422335] [0.04016998 0.37216348 0.71755668] [0.62783652 0.6680065 0.71755668] [0.3319935 0.95983002 0.71755668] [0.70683664 0.70549681 0.05089001] [0.29450319 0.00133983 0.05089001] [0.99866017 0.29316336 0.05089001] [0.62649669 0.96116986 0.61577665] [0.03883014 0.66532683 0.61577665] [0.33467317 0.37350331 0.61577665] [0.29316336 0.29450319 0.94910999] [0.70549681 0.99866017 0.94910999] [0.00133983 0.70683664 0.94910999] [0.95983002 0.62783652 0.28244332] [0.37216348 0.3319935 0.28244332] [0.6680065 0.04016998 0.28244332] [0.24529927 0.1599868 0.60553797] [0.8400132 0.08531248 0.60553797] [0.91468752 0.75470073 0.60553797] [0.91196594 0.49332013 0.9388713 ] [0.50667987 0.41864581 0.9388713 ] [0.58135419 0.08803406 0.9388713 ] [0.57863261 0.82665346 0.27220463] [0.17334654 0.75197914 0.27220463] [0.24802086 0.42136739 0.27220463] [0.75470073 0.8400132 0.39446203] [0.1599868 0.91468752 0.39446203] [0.08531248 0.24529927 0.39446203] [0.42136739 0.17334654 0.72779537] [0.82665346 0.24802086 0.72779537] [0.75197914 0.57863261 0.72779537] [0.08803406 0.50667987 0.0611287 ] [0.49332013 0.58135419 0.0611287 ] [0.41864581 0.91196594 0.0611287 ] [0.30010454 0.32606877 0.40644174] [0.67393123 0.97403577 0.40644174] [0.02596423 0.69989546 0.40644174] [0.9667712 0.6594021 0.73977507] [0.3405979 0.3073691 0.73977507] [0.6926309 0.0332288 0.73977507] [0.63343787 0.99273543 0.07310841] [0.00726457 0.64070244 0.07310841] [0.35929756 0.36656213 0.07310841] [0.69989546 0.67393123 0.59355826] [0.32606877 0.02596423 0.59355826] [0.97403577 0.30010454 0.59355826] [0.36656213 0.00726457 0.92689159] [0.99273543 0.35929756 0.92689159] [0.64070244 0.63343787 0.92689159] [0.0332288 0.3405979 0.26022493] [0.6594021 0.6926309 0.26022493] [0.3073691 0.9667712 0.26022493] [0.43488099 0.23390439 0.53487415] [0.76609561 0.2009766 0.53487415] [0.7990234 0.56511901 0.53487415] [0.10154765 0.56723772 0.86820749] [0.43276228 0.53430993 0.86820749] [0.46569007 0.89845235 0.86820749] [0.76821432 0.90057105 0.20154082] [0.09942895 0.86764326 0.20154082] [0.13235674 0.23178568 0.20154082] [0.56511901 0.76609561 0.46512585] [0.23390439 0.7990234 0.46512585] [0.2009766 0.43488099 0.46512585] [0.23178568 0.09942895 0.79845918] [0.90057105 0.13235674 0.79845918] [0.86764326 0.76821432 0.79845918] [0.89845235 0.43276228 0.13179251] [0.56723772 0.46569007 0.13179251] [0.53430993 0.10154765 0.13179251] [0.26408471 0.13636092 0.35060172] [0.86363908 0.12772379 0.35060172] [0.87227621 0.73591529 0.35060172] [0.93075138 0.46969425 0.68393505] [0.53030575 0.46105712 0.68393505] [0.53894288 0.06924862 0.68393505] [0.59741804 0.80302758 0.01726839] [0.19697242 0.79439046 0.01726839] [0.20560954 0.40258196 0.01726839] [0.73591529 0.86363908 0.64939828] [0.13636092 0.87227621 0.64939828] [0.12772379 0.26408471 0.64939828] [0.40258196 0.19697242 0.98273161] [0.80302758 0.20560954 0.98273161] [0.79439046 0.59741804 0.98273161] [0.06924862 0.53030575 0.31606495] [0.46969425 0.53894288 0.31606495] [0.46105712 0.93075138 0.31606495] [0.52410282 0.2836706 0.47039033] [0.7163294 0.24043223 0.47039033] [0.75956777 0.47589718 0.47039033] [0.19076949 0.61700393 0.80372366] [0.38299607 0.57376556 0.80372366] [0.42623444 0.80923051 0.80372366] [0.85743615 0.95033726 0.13705699] [0.04966274 0.90709889 0.13705699] [0.09290111 0.14256385 0.13705699] [0.47589718 0.7163294 0.52960967] [0.2836706 0.75956777 0.52960967] [0.24043223 0.52410282 0.52960967] [0.14256385 0.04966274 0.86294301] [0.95033726 0.09290111 0.86294301] [0.90709889 0.85743615 0.86294301] [0.80923051 0.38299607 0.19627634] [0.61700393 0.42623444 0.19627634] [0.57376556 0.19076949 0.19627634] [0.25987566 0.03975025 0.40006149] [0.96024975 0.22012541 0.40006149] [0.77987459 0.74012434 0.40006149] [0.92654233 0.37308358 0.73339482] [0.62691642 0.55345874 0.73339482] [0.44654126 0.07345767 0.73339482] [0.593209 0.70641692 0.06672815] [0.29358308 0.88679208 0.06672815] [0.11320792 0.406791 0.06672815] [0.74012434 0.96024975 0.59993851] [0.03975025 0.77987459 0.59993851] [0.22012541 0.25987566 0.59993851] [0.406791 0.29358308 0.93327185] [0.70641692 0.11320792 0.93327185] [0.88679208 0.593209 0.93327185] [0.07345767 0.62691642 0.26660518] [0.37308358 0.44654126 0.26660518] [0.55345874 0.92654233 0.26660518] [0.3188687 0.125751 0.55683907] [0.874249 0.19311769 0.55683907] [0.80688231 0.6811313 0.55683907] [0.98553536 0.45908434 0.8901724 ] [0.54091566 0.52645103 0.8901724 ] [0.47354897 0.01446464 0.8901724 ] [0.65220203 0.79241767 0.22350573] [0.20758233 0.85978436 0.22350573] [0.14021564 0.34779797 0.22350573] [0.6811313 0.874249 0.44316093] [0.125751 0.80688231 0.44316093] [0.19311769 0.3188687 0.44316093] [0.34779797 0.20758233 0.77649427] [0.79241767 0.14021564 0.77649427] [0.85978436 0.65220203 0.77649427] [0.01446464 0.54091566 0.1098276 ] [0.45908434 0.47354897 0.1098276 ] [0.52645103 0.98553536 0.1098276 ] [0.35092481 0.26737008 0.35687549] [0.73262992 0.08355473 0.35687549] [0.91644527 0.64907519 0.35687549] [0.01759148 0.60070341 0.69020882] [0.39929659 0.41688806 0.69020882] [0.58311194 0.98240852 0.69020882] [0.68425814 0.93403675 0.02354216] [0.06596325 0.75022139 0.02354216] [0.24977861 0.31574186 0.02354216] [0.64907519 0.73262992 0.64312451] [0.26737008 0.91644527 0.64312451] [0.08355473 0.35092481 0.64312451] [0.31574186 0.06596325 0.97645784] [0.93403675 0.24977861 0.97645784] [0.75022139 0.68425814 0.97645784] [0.98240852 0.39929659 0.30979118] [0.60070341 0.58311194 0.30979118] [0.41688806 0.01759148 0.30979118]] cellpar = Cell([[14.059293290495523, 1.018274534993984e-11, 2.0766100520556108e-16], [-7.029646645256614, 12.175705148820144, 4.954555596779586e-16], [3.0113335228737257e-15, 1.893881857432269e-15, 18.792810097485752]]) forces = [[ 1.15315094e-07 4.82655234e-08 1.10549313e-07] [-9.94567162e-08 7.57330388e-08 1.10549313e-07] [-1.58583774e-08 -1.23998562e-07 1.10549313e-07] [ 1.15315094e-07 4.82655234e-08 1.10549313e-07] [-9.94567162e-08 7.57330388e-08 1.10549313e-07] [-1.58583774e-08 -1.23998562e-07 1.10549313e-07] [ 1.15315094e-07 4.82655234e-08 1.10549313e-07] [-9.94567162e-08 7.57330388e-08 1.10549313e-07] [-1.58583774e-08 -1.23998562e-07 1.10549313e-07] [-1.15315094e-07 -4.82655234e-08 -1.10549313e-07] [ 9.94567162e-08 -7.57330388e-08 -1.10549313e-07] [ 1.58583774e-08 1.23998562e-07 -1.10549313e-07] [-1.15315094e-07 -4.82655234e-08 -1.10549313e-07] [ 9.94567162e-08 -7.57330388e-08 -1.10549313e-07] [ 1.58583774e-08 1.23998562e-07 -1.10549313e-07] [-1.15315094e-07 -4.82655234e-08 -1.10549313e-07] [ 9.94567162e-08 -7.57330388e-08 -1.10549313e-07] [ 1.58583774e-08 1.23998562e-07 -1.10549313e-07] [-2.66896284e-07 7.73978191e-09 -4.55075094e-08] [ 1.26745294e-07 -2.35008853e-07 -4.55075094e-08] [ 1.40150990e-07 2.27269071e-07 -4.55075094e-08] [-2.66896284e-07 7.73978191e-09 -4.55075094e-08] [ 1.26745294e-07 -2.35008853e-07 -4.55075094e-08] [ 1.40150990e-07 2.27269071e-07 -4.55075094e-08] [-2.66896284e-07 7.73978191e-09 -4.55075094e-08] [ 1.26745294e-07 -2.35008853e-07 -4.55075094e-08] [ 1.40150990e-07 2.27269071e-07 -4.55075094e-08] [ 2.66896284e-07 -7.73978191e-09 4.55075094e-08] [-1.26745294e-07 2.35008853e-07 4.55075094e-08] [-1.40150990e-07 -2.27269071e-07 4.55075094e-08] [ 2.66896284e-07 -7.73978191e-09 4.55075094e-08] [-1.26745294e-07 2.35008853e-07 4.55075094e-08] [-1.40150990e-07 -2.27269071e-07 4.55075094e-08] [ 2.66896284e-07 -7.73978191e-09 4.55075094e-08] [-1.26745294e-07 2.35008853e-07 4.55075094e-08] [-1.40150990e-07 -2.27269071e-07 4.55075094e-08] [ 1.28756425e-07 -6.68349693e-08 -1.59120980e-08] [-6.49743119e-09 1.44923820e-07 -1.59120980e-08] [-1.22258994e-07 -7.80888502e-08 -1.59120980e-08] [ 1.28756425e-07 -6.68349693e-08 -1.59120980e-08] [-6.49743119e-09 1.44923820e-07 -1.59120980e-08] [-1.22258994e-07 -7.80888502e-08 -1.59120980e-08] [ 1.28756425e-07 -6.68349693e-08 -1.59120980e-08] [-6.49743119e-09 1.44923820e-07 -1.59120980e-08] [-1.22258994e-07 -7.80888502e-08 -1.59120980e-08] [-1.28756425e-07 6.68349693e-08 1.59120980e-08] [ 6.49743119e-09 -1.44923820e-07 1.59120980e-08] [ 1.22258994e-07 7.80888502e-08 1.59120980e-08] [-1.28756425e-07 6.68349693e-08 1.59120980e-08] [ 6.49743119e-09 -1.44923820e-07 1.59120980e-08] [ 1.22258994e-07 7.80888502e-08 1.59120980e-08] [-1.28756425e-07 6.68349693e-08 1.59120980e-08] [ 6.49743119e-09 -1.44923820e-07 1.59120980e-08] [ 1.22258994e-07 7.80888502e-08 1.59120980e-08] [-2.15770278e-08 8.01197609e-08 -1.20919303e-08] [-5.85972344e-08 -5.87461346e-08 -1.20919303e-08] [ 8.01742622e-08 -2.13736262e-08 -1.20919303e-08] [-2.15770278e-08 8.01197609e-08 -1.20919303e-08] [-5.85972344e-08 -5.87461346e-08 -1.20919303e-08] [ 8.01742622e-08 -2.13736262e-08 -1.20919303e-08] [-2.15770278e-08 8.01197609e-08 -1.20919303e-08] [-5.85972344e-08 -5.87461346e-08 -1.20919303e-08] [ 8.01742622e-08 -2.13736262e-08 -1.20919303e-08] [ 2.15770278e-08 -8.01197609e-08 1.20919303e-08] [ 5.85972344e-08 5.87461346e-08 1.20919303e-08] [-8.01742622e-08 2.13736262e-08 1.20919303e-08] [ 2.15770278e-08 -8.01197609e-08 1.20919303e-08] [ 5.85972344e-08 5.87461346e-08 1.20919303e-08] [-8.01742622e-08 2.13736262e-08 1.20919303e-08] [ 2.15770278e-08 -8.01197609e-08 1.20919303e-08] [ 5.85972344e-08 5.87461346e-08 1.20919303e-08] [-8.01742622e-08 2.13736262e-08 1.20919303e-08] [-2.42119941e-07 -1.42959466e-07 -9.87275676e-08] [ 2.44866500e-07 -1.38202287e-07 -9.87275676e-08] [-2.74655871e-09 2.81161753e-07 -9.87275676e-08] [-2.42119941e-07 -1.42959466e-07 -9.87275676e-08] [ 2.44866500e-07 -1.38202287e-07 -9.87275676e-08] [-2.74655871e-09 2.81161753e-07 -9.87275676e-08] [-2.42119941e-07 -1.42959466e-07 -9.87275676e-08] [ 2.44866500e-07 -1.38202287e-07 -9.87275676e-08] [-2.74655871e-09 2.81161753e-07 -9.87275676e-08] [ 2.42119941e-07 1.42959466e-07 9.87275676e-08] [-2.44866500e-07 1.38202287e-07 9.87275676e-08] [ 2.74655871e-09 -2.81161753e-07 9.87275676e-08] [ 2.42119941e-07 1.42959466e-07 9.87275676e-08] [-2.44866500e-07 1.38202287e-07 9.87275676e-08] [ 2.74655871e-09 -2.81161753e-07 9.87275676e-08] [ 2.42119941e-07 1.42959466e-07 9.87275676e-08] [-2.44866500e-07 1.38202287e-07 9.87275676e-08] [ 2.74655871e-09 -2.81161753e-07 9.87275676e-08] [ 1.67692448e-07 -4.41356031e-08 -3.03357139e-08] [-4.56236706e-08 1.67293722e-07 -3.03357139e-08] [-1.22068778e-07 -1.23158119e-07 -3.03357139e-08] [ 1.67692448e-07 -4.41356031e-08 -3.03357139e-08] [-4.56236706e-08 1.67293722e-07 -3.03357139e-08] [-1.22068778e-07 -1.23158119e-07 -3.03357139e-08] [ 1.67692448e-07 -4.41356031e-08 -3.03357139e-08] [-4.56236706e-08 1.67293722e-07 -3.03357139e-08] [-1.22068778e-07 -1.23158119e-07 -3.03357139e-08] [-1.67692448e-07 4.41356031e-08 3.03357139e-08] [ 4.56236706e-08 -1.67293722e-07 3.03357139e-08] [ 1.22068778e-07 1.23158119e-07 3.03357139e-08] [-1.67692448e-07 4.41356031e-08 3.03357139e-08] [ 4.56236706e-08 -1.67293722e-07 3.03357139e-08] [ 1.22068778e-07 1.23158119e-07 3.03357139e-08] [-1.67692448e-07 4.41356031e-08 3.03357139e-08] [ 4.56236706e-08 -1.67293722e-07 3.03357139e-08] [ 1.22068778e-07 1.23158119e-07 3.03357139e-08] [ 1.22581130e-10 1.61380198e-07 2.60927873e-09] [-1.39820642e-07 -8.05839408e-08 2.60927873e-09] [ 1.39698061e-07 -8.07962576e-08 2.60927873e-09] [ 1.22581130e-10 1.61380198e-07 2.60927873e-09] [-1.39820642e-07 -8.05839408e-08 2.60927873e-09] [ 1.39698061e-07 -8.07962576e-08 2.60927873e-09] [ 1.22581130e-10 1.61380198e-07 2.60927873e-09] [-1.39820642e-07 -8.05839408e-08 2.60927873e-09] [ 1.39698061e-07 -8.07962576e-08 2.60927873e-09] [-1.22581130e-10 -1.61380198e-07 -2.60927873e-09] [ 1.39820642e-07 8.05839408e-08 -2.60927873e-09] [-1.39698061e-07 8.07962576e-08 -2.60927873e-09] [-1.22581130e-10 -1.61380198e-07 -2.60927873e-09] [ 1.39820642e-07 8.05839408e-08 -2.60927873e-09] [-1.39698061e-07 8.07962576e-08 -2.60927873e-09] [-1.22581130e-10 -1.61380198e-07 -2.60927873e-09] [ 1.39820642e-07 8.05839408e-08 -2.60927873e-09] [-1.39698061e-07 8.07962576e-08 -2.60927873e-09] [-1.09324600e-07 3.86418744e-08 3.54963783e-08] [ 2.11974550e-08 -1.13998818e-07 3.54963783e-08] [ 8.81271447e-08 7.53569435e-08 3.54963783e-08] [-1.09324600e-07 3.86418744e-08 3.54963783e-08] [ 2.11974550e-08 -1.13998818e-07 3.54963783e-08] [ 8.81271447e-08 7.53569435e-08 3.54963783e-08] [-1.09324600e-07 3.86418744e-08 3.54963783e-08] [ 2.11974550e-08 -1.13998818e-07 3.54963783e-08] [ 8.81271447e-08 7.53569435e-08 3.54963783e-08] [ 1.09324600e-07 -3.86418744e-08 -3.54963783e-08] [-2.11974550e-08 1.13998818e-07 -3.54963783e-08] [-8.81271447e-08 -7.53569435e-08 -3.54963783e-08] [ 1.09324600e-07 -3.86418744e-08 -3.54963783e-08] [-2.11974550e-08 1.13998818e-07 -3.54963783e-08] [-8.81271447e-08 -7.53569435e-08 -3.54963783e-08] [ 1.09324600e-07 -3.86418744e-08 -3.54963783e-08] [-2.11974550e-08 1.13998818e-07 -3.54963783e-08] [-8.81271447e-08 -7.53569435e-08 -3.54963783e-08] [-9.47025625e-08 -1.27953251e-07 7.48265923e-09] [ 1.58162047e-07 -1.80381995e-08 7.48265923e-09] [-6.34594844e-08 1.45991450e-07 7.48265923e-09] [-9.47025625e-08 -1.27953251e-07 7.48265923e-09] [ 1.58162047e-07 -1.80381995e-08 7.48265923e-09] [-6.34594844e-08 1.45991450e-07 7.48265923e-09] [-9.47025625e-08 -1.27953251e-07 7.48265923e-09] [ 1.58162047e-07 -1.80381995e-08 7.48265923e-09] [-6.34594844e-08 1.45991450e-07 7.48265923e-09] [ 9.47025625e-08 1.27953251e-07 -7.48265923e-09] [-1.58162047e-07 1.80381995e-08 -7.48265923e-09] [ 6.34594844e-08 -1.45991450e-07 -7.48265923e-09] [ 9.47025625e-08 1.27953251e-07 -7.48265923e-09] [-1.58162047e-07 1.80381995e-08 -7.48265923e-09] [ 6.34594844e-08 -1.45991450e-07 -7.48265923e-09] [ 9.47025625e-08 1.27953251e-07 -7.48265923e-09] [-1.58162047e-07 1.80381995e-08 -7.48265923e-09] [ 6.34594844e-08 -1.45991450e-07 -7.48265923e-09] [ 2.63486970e-07 -2.18631637e-09 1.21558926e-07] [-1.29850079e-07 2.29279568e-07 1.21558926e-07] [-1.33636890e-07 -2.27093251e-07 1.21558926e-07] [ 2.63486970e-07 -2.18631637e-09 1.21558926e-07] [-1.29850079e-07 2.29279568e-07 1.21558926e-07] [-1.33636890e-07 -2.27093251e-07 1.21558926e-07] [ 2.63486970e-07 -2.18631637e-09 1.21558926e-07] [-1.29850079e-07 2.29279568e-07 1.21558926e-07] [-1.33636890e-07 -2.27093251e-07 1.21558926e-07] [-2.63486970e-07 2.18631637e-09 -1.21558926e-07] [ 1.29850079e-07 -2.29279568e-07 -1.21558926e-07] [ 1.33636890e-07 2.27093251e-07 -1.21558926e-07] [-2.63486970e-07 2.18631637e-09 -1.21558926e-07] [ 1.29850079e-07 -2.29279568e-07 -1.21558926e-07] [ 1.33636890e-07 2.27093251e-07 -1.21558926e-07] [-2.63486970e-07 2.18631637e-09 -1.21558926e-07] [ 1.29850079e-07 -2.29279568e-07 -1.21558926e-07] [ 1.33636890e-07 2.27093251e-07 -1.21558926e-07] [-1.89140267e-08 7.86440561e-08 4.79131038e-08] [-5.86507371e-08 -5.57020557e-08 4.79131038e-08] [ 7.75647638e-08 -2.29420005e-08 4.79131038e-08] [-1.89140267e-08 7.86440561e-08 4.79131038e-08] [-5.86507371e-08 -5.57020557e-08 4.79131038e-08] [ 7.75647638e-08 -2.29420005e-08 4.79131038e-08] [-1.89140267e-08 7.86440561e-08 4.79131038e-08] [-5.86507371e-08 -5.57020557e-08 4.79131038e-08] [ 7.75647638e-08 -2.29420005e-08 4.79131038e-08] [ 1.89140267e-08 -7.86440561e-08 -4.79131038e-08] [ 5.86507371e-08 5.57020557e-08 -4.79131038e-08] [-7.75647638e-08 2.29420005e-08 -4.79131038e-08] [ 1.89140267e-08 -7.86440561e-08 -4.79131038e-08] [ 5.86507371e-08 5.57020557e-08 -4.79131038e-08] [-7.75647638e-08 2.29420005e-08 -4.79131038e-08] [ 1.89140267e-08 -7.86440561e-08 -4.79131038e-08] [ 5.86507371e-08 5.57020557e-08 -4.79131038e-08] [-7.75647638e-08 2.29420005e-08 -4.79131038e-08] [ 1.37166384e-07 2.71107394e-07 -4.81447279e-08] [-3.03369083e-07 -1.67641242e-08 -4.81447279e-08] [ 1.66202699e-07 -2.54343270e-07 -4.81447279e-08] [ 1.37166384e-07 2.71107394e-07 -4.81447279e-08] [-3.03369083e-07 -1.67641242e-08 -4.81447279e-08] [ 1.66202699e-07 -2.54343270e-07 -4.81447279e-08] [ 1.37166384e-07 2.71107394e-07 -4.81447279e-08] [-3.03369083e-07 -1.67641242e-08 -4.81447279e-08] [ 1.66202699e-07 -2.54343270e-07 -4.81447279e-08] [-1.37166384e-07 -2.71107394e-07 4.81447279e-08] [ 3.03369083e-07 1.67641242e-08 4.81447279e-08] [-1.66202699e-07 2.54343270e-07 4.81447279e-08] [-1.37166384e-07 -2.71107394e-07 4.81447279e-08] [ 3.03369083e-07 1.67641242e-08 4.81447279e-08] [-1.66202699e-07 2.54343270e-07 4.81447279e-08] [-1.37166384e-07 -2.71107394e-07 4.81447279e-08] [ 3.03369083e-07 1.67641242e-08 4.81447279e-08] [-1.66202699e-07 2.54343270e-07 4.81447279e-08]] stress = [-3.52470029e-09 -3.52470029e-09 2.18813335e-09 -1.48516536e-24 -5.88373317e-26 -9.52165582e-24] energy per atom = -13.640418090703271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0