element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 15:17:05 -719.974988 2.574250 BFGS: 1 15:17:06 -721.818214 1.330944 BFGS: 2 15:17:07 -722.976752 0.744929 BFGS: 3 15:17:07 -723.304280 0.687349 BFGS: 4 15:17:07 -723.798488 0.639722 BFGS: 5 15:17:07 -724.009708 0.379408 BFGS: 6 15:17:07 -724.225763 0.351515 BFGS: 7 15:17:08 -724.336812 0.333698 BFGS: 8 15:17:08 -724.567069 0.370082 BFGS: 9 15:17:08 -724.671685 0.329954 BFGS: 10 15:17:08 -724.762656 0.339478 BFGS: 11 15:17:09 -724.834833 0.350068 BFGS: 12 15:17:09 -724.907909 0.362649 BFGS: 13 15:17:09 -724.959799 0.370866 BFGS: 14 15:17:10 -724.990271 0.371907 BFGS: 15 15:17:10 -725.009934 0.368213 BFGS: 16 15:17:11 -725.030672 0.360628 BFGS: 17 15:17:12 -725.052924 0.349805 BFGS: 18 15:17:12 -725.074084 0.338889 BFGS: 19 15:17:13 -725.093861 0.329808 BFGS: 20 15:17:13 -725.113271 0.322121 BFGS: 21 15:17:14 -725.132586 0.315141 BFGS: 22 15:17:14 -725.151909 0.308410 BFGS: 23 15:17:15 -725.171257 0.301704 BFGS: 24 15:17:16 -725.190596 0.294920 BFGS: 25 15:17:16 -725.209867 0.288016 BFGS: 26 15:17:17 -725.229002 0.280976 BFGS: 27 15:17:17 -725.247939 0.273793 BFGS: 28 15:17:17 -725.266623 0.266469 BFGS: 29 15:17:17 -725.285006 0.259009 BFGS: 30 15:17:18 -725.303048 0.251418 BFGS: 31 15:17:18 -725.320713 0.243702 BFGS: 32 15:17:19 -725.337972 0.235867 BFGS: 33 15:17:19 -725.354799 0.227919 BFGS: 34 15:17:20 -725.371169 0.219865 BFGS: 35 15:17:21 -725.387060 0.211710 BFGS: 36 15:17:22 -725.402451 0.203460 BFGS: 37 15:17:23 -725.417323 0.195117 BFGS: 38 15:17:23 -725.431651 0.186686 BFGS: 39 15:17:24 -725.445416 0.178170 BFGS: 40 15:17:24 -725.458596 0.169573 BFGS: 41 15:17:24 -725.471168 0.160897 BFGS: 42 15:17:25 -725.483112 0.152145 BFGS: 43 15:17:25 -725.494404 0.143321 BFGS: 44 15:17:26 -725.505022 0.134425 BFGS: 45 15:17:26 -725.514936 0.125263 BFGS: 46 15:17:27 -725.524074 0.115815 BFGS: 47 15:17:27 -725.532420 0.106234 BFGS: 48 15:17:28 -725.539974 0.096552 BFGS: 49 15:17:29 -725.546725 0.086776 BFGS: 50 15:17:29 -725.552657 0.076908 BFGS: 51 15:17:30 -725.557767 0.080565 BFGS: 52 15:17:31 -725.562079 0.084710 BFGS: 53 15:17:32 -725.565696 0.088377 BFGS: 54 15:17:32 -725.568707 0.090285 BFGS: 55 15:17:33 -725.571519 0.088778 BFGS: 56 15:17:33 -725.576125 0.081911 BFGS: 57 15:17:33 -725.578956 0.074891 BFGS: 58 15:17:34 -725.580854 0.070519 BFGS: 59 15:17:34 -725.582883 0.068848 BFGS: 60 15:17:34 -725.586509 0.070221 BFGS: 61 15:17:35 -725.590700 0.075660 BFGS: 62 15:17:35 -725.593620 0.080930 BFGS: 63 15:17:36 -725.596135 0.086072 BFGS: 64 15:17:37 -725.598398 0.091095 BFGS: 65 15:17:38 -725.600519 0.095989 BFGS: 66 15:17:38 -725.602665 0.100724 BFGS: 67 15:17:39 -725.605083 0.105245 BFGS: 68 15:17:39 -725.608101 0.109465 BFGS: 69 15:17:40 -725.612165 0.113228 BFGS: 70 15:17:41 -725.617174 0.115578 BFGS: 71 15:17:42 -725.621887 0.115729 BFGS: 72 15:17:42 -725.626632 0.114652 BFGS: 73 15:17:43 -725.631457 0.113397 BFGS: 74 15:17:44 -725.636399 0.112843 BFGS: 75 15:17:44 -725.641681 0.113335 BFGS: 76 15:17:45 -725.647297 0.115138 BFGS: 77 15:17:45 -725.653025 0.117776 BFGS: 78 15:17:46 -725.658132 0.120396 BFGS: 79 15:17:47 -725.663070 0.122927 BFGS: 80 15:17:48 -725.668019 0.125398 BFGS: 81 15:17:48 -725.673009 0.127879 BFGS: 82 15:17:49 -725.677953 0.130426 BFGS: 83 15:17:49 -725.682705 0.133024 BFGS: 84 15:17:50 -725.687162 0.135573 BFGS: 85 15:17:51 -725.691323 0.137879 BFGS: 86 15:17:52 -725.695300 0.139596 BFGS: 87 15:17:53 -725.699421 0.140199 BFGS: 88 15:17:53 -725.703971 0.138831 BFGS: 89 15:17:54 -725.709558 0.133637 BFGS: 90 15:17:55 -725.714863 0.126121 BFGS: 91 15:17:55 -725.720478 0.117331 BFGS: 92 15:17:56 -725.726252 0.108049 BFGS: 93 15:17:57 -725.731976 0.098893 BFGS: 94 15:17:57 -725.737615 0.090268 BFGS: 95 15:17:58 -725.743244 0.082387 BFGS: 96 15:17:58 -725.748925 0.075103 BFGS: 97 15:17:59 -725.754617 0.071363 BFGS: 98 15:17:59 -725.760483 0.070985 BFGS: 99 15:18:00 -725.766398 0.069497 BFGS: 100 15:18:00 -725.772407 0.067033 BFGS: 101 15:18:01 -725.778358 0.063749 BFGS: 102 15:18:01 -725.784101 0.059875 BFGS: 103 15:18:02 -725.789336 0.055768 BFGS: 104 15:18:03 -725.794305 0.051458 BFGS: 105 15:18:03 -725.798928 0.050885 BFGS: 106 15:18:03 -725.803413 0.050765 BFGS: 107 15:18:04 -725.807597 0.051099 BFGS: 108 15:18:05 -725.811737 0.050436 BFGS: 109 15:18:05 -725.815544 0.050276 BFGS: 110 15:18:06 -725.819431 0.048379 BFGS: 111 15:18:06 -725.822860 0.048053 BFGS: 112 15:18:07 -725.826573 0.044273 BFGS: 113 15:18:07 -725.829599 0.044157 BFGS: 114 15:18:08 -725.833103 0.039061 BFGS: 115 15:18:08 -725.835820 0.037917 BFGS: 116 15:18:09 -725.838872 0.036310 BFGS: 117 15:18:09 -725.841369 0.035301 BFGS: 118 15:18:10 -725.843869 0.036074 BFGS: 119 15:18:10 -725.846061 0.035605 BFGS: 120 15:18:11 -725.848238 0.033407 BFGS: 121 15:18:11 -725.850227 0.027760 BFGS: 122 15:18:11 -725.851495 0.027109 BFGS: 123 15:18:12 -725.852721 0.027017 BFGS: 124 15:18:12 -725.853355 0.026892 BFGS: 125 15:18:13 -725.853696 0.026560 BFGS: 126 15:18:13 -725.854012 0.026329 BFGS: 127 15:18:13 -725.854360 0.026018 BFGS: 128 15:18:14 -725.854587 0.025900 BFGS: 129 15:18:14 -725.854700 0.025840 BFGS: 130 15:18:14 -725.854791 0.025819 BFGS: 131 15:18:15 -725.854936 0.025704 BFGS: 132 15:18:15 -725.855139 0.025453 BFGS: 133 15:18:15 -725.855355 0.025007 BFGS: 134 15:18:16 -725.855550 0.024470 BFGS: 135 15:18:16 -725.855773 0.023787 BFGS: 136 15:18:16 -725.856121 0.022712 BFGS: 137 15:18:16 -725.856684 0.020918 BFGS: 138 15:18:17 -725.857429 0.019286 BFGS: 139 15:18:17 -725.858192 0.024014 BFGS: 140 15:18:17 -725.858915 0.022535 BFGS: 141 15:18:18 -725.859681 0.019297 BFGS: 142 15:18:18 -725.860478 0.018699 BFGS: 143 15:18:18 -725.861124 0.017268 BFGS: 144 15:18:19 -725.861501 0.015066 BFGS: 145 15:18:19 -725.861724 0.011225 BFGS: 146 15:18:19 -725.861913 0.006642 BFGS: 147 15:18:19 -725.862052 0.006896 BFGS: 148 15:18:20 -725.862115 0.004556 BFGS: 149 15:18:20 -725.862138 0.003099 BFGS: 150 15:18:20 -725.862151 0.002343 BFGS: 151 15:18:21 -725.862162 0.002993 BFGS: 152 15:18:21 -725.862172 0.002757 BFGS: 153 15:18:21 -725.862180 0.001803 BFGS: 154 15:18:22 -725.862187 0.001634 BFGS: 155 15:18:22 -725.862192 0.001318 BFGS: 156 15:18:22 -725.862195 0.001403 BFGS: 157 15:18:22 -725.862197 0.001299 BFGS: 158 15:18:23 -725.862199 0.001060 BFGS: 159 15:18:23 -725.862201 0.000963 BFGS: 160 15:18:23 -725.862202 0.000829 BFGS: 161 15:18:24 -725.862203 0.000624 BFGS: 162 15:18:24 -725.862203 0.000413 BFGS: 163 15:18:25 -725.862204 0.000413 BFGS: 164 15:18:25 -725.862204 0.000395 BFGS: 165 15:18:25 -725.862204 0.000376 BFGS: 166 15:18:26 -725.862204 0.000361 BFGS: 167 15:18:27 -725.862204 0.000354 BFGS: 168 15:18:27 -725.862204 0.000354 BFGS: 169 15:18:28 -725.862204 0.000357 BFGS: 170 15:18:29 -725.862204 0.000359 BFGS: 171 15:18:29 -725.862204 0.000357 BFGS: 172 15:18:29 -725.862204 0.000352 BFGS: 173 15:18:30 -725.862204 0.000346 BFGS: 174 15:18:30 -725.862204 0.000340 BFGS: 175 15:18:31 -725.862204 0.000334 BFGS: 176 15:18:31 -725.862204 0.000327 BFGS: 177 15:18:32 -725.862204 0.000319 BFGS: 178 15:18:32 -725.862204 0.000310 BFGS: 179 15:18:32 -725.862204 0.000298 BFGS: 180 15:18:33 -725.862205 0.000282 BFGS: 181 15:18:33 -725.862205 0.000259 BFGS: 182 15:18:34 -725.862205 0.000228 BFGS: 183 15:18:35 -725.862205 0.000229 BFGS: 184 15:18:36 -725.862205 0.000218 BFGS: 185 15:18:36 -725.862205 0.000207 BFGS: 186 15:18:36 -725.862205 0.000207 BFGS: 187 15:18:37 -725.862205 0.000179 BFGS: 188 15:18:37 -725.862205 0.000198 BFGS: 189 15:18:37 -725.862205 0.000157 BFGS: 190 15:18:38 -725.862205 0.000117 BFGS: 191 15:18:39 -725.862205 0.000078 BFGS: 192 15:18:39 -725.862205 0.000066 BFGS: 193 15:18:40 -725.862205 0.000063 BFGS: 194 15:18:40 -725.862205 0.000036 BFGS: 195 15:18:40 -725.862205 0.000024 BFGS: 196 15:18:41 -725.862205 0.000015 BFGS: 197 15:18:41 -725.862205 0.000011 BFGS: 198 15:18:42 -725.862205 0.000007 BFGS: 199 15:18:42 -725.862205 0.000005 BFGS: 200 15:18:43 -725.862205 0.000005 BFGS: 201 15:18:43 -725.862205 0.000004 BFGS: 202 15:18:44 -725.862205 0.000002 BFGS: 203 15:18:44 -725.862205 0.000002 BFGS: 204 15:18:45 -725.862205 0.000001 BFGS: 205 15:18:47 -725.862205 0.000001 BFGS: 206 15:18:47 -725.862205 0.000001 BFGS: 207 15:18:48 -725.862205 0.000001 BFGS: 208 15:18:49 -725.862205 0.000000 BFGS: 209 15:18:51 -725.862205 0.000000 BFGS: 210 15:18:52 -725.862205 0.000000 BFGS: 211 15:18:53 -725.862205 0.000000 BFGS: 212 15:18:55 -725.862205 0.000000 BFGS: 213 15:18:58 -725.862205 0.000000 BFGS: 214 15:18:59 -725.862205 0.000000 BFGS: 215 15:18:59 -725.862205 0.000000 BFGS: 216 15:19:00 -725.862205 0.000000 BFGS: 217 15:19:01 -725.862205 0.000000 BFGS: 218 15:19:02 -725.862205 0.000000 BFGS: 219 15:19:03 -725.862205 0.000000 BFGS: 220 15:19:05 -725.862205 0.000000 BFGS: 221 15:19:07 -725.862205 0.000000 BFGS: 222 15:19:08 -725.862205 0.000000 BFGS: 223 15:19:09 -725.862205 0.000000 BFGS: 224 15:19:10 -725.862205 0.000000 BFGS: 225 15:19:12 -725.862205 0.000000 BFGS: 226 15:19:14 -725.862205 0.000000 BFGS: 227 15:19:14 -725.862205 0.000000 BFGS: 228 15:19:16 -725.862205 0.000000 BFGS: 229 15:19:17 -725.862205 0.000000 BFGS: 230 15:19:18 -725.862205 0.000000 BFGS: 231 15:19:18 -725.862205 0.000000 BFGS: 232 15:19:19 -725.862205 0.000000 BFGS: 233 15:19:20 -725.862205 0.000000 BFGS: 234 15:19:21 -725.862205 0.000000 BFGS: 235 15:19:21 -725.862205 0.000000 BFGS: 236 15:19:22 -725.862205 0.000000 BFGS: 237 15:19:22 -725.862205 0.000000 BFGS: 238 15:19:23 -725.862205 0.000000 BFGS: 239 15:19:24 -725.862205 0.000000 BFGS: 240 15:19:25 -725.862205 0.000000 BFGS: 241 15:19:27 -725.862205 0.000000 BFGS: 242 15:19:27 -725.862205 0.000000 BFGS: 243 15:19:27 -725.862205 0.000000 BFGS: 244 15:19:27 -725.862205 0.000000 BFGS: 245 15:19:28 -725.862205 0.000000 BFGS: 246 15:19:28 -725.862205 0.000000 BFGS: 247 15:19:29 -725.862205 0.000000 BFGS: 248 15:19:30 -725.862205 0.000000 BFGS: 249 15:19:30 -725.862205 0.000000 BFGS: 250 15:19:30 -725.862205 0.000000 Minimization converged after 250 steps. Maximum force component: 9.650587773357703e-09 eV/Angstrom Maximum stress component: 3.1313163138342206e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00141418e-01 2.50000000e-01] [5.00000000e-01 1.41418092e-04 2.50000000e-01] [1.00000000e+00 4.99858582e-01 7.50000000e-01] [5.00000000e-01 9.99858582e-01 7.50000000e-01] [3.14398733e-01 9.63959507e-01 5.84655554e-01] [6.85601267e-01 9.63959507e-01 9.15344446e-01] [8.14398733e-01 4.63959507e-01 5.84655554e-01] [1.85601267e-01 4.63959507e-01 9.15344446e-01] [6.85601267e-01 3.60404932e-02 4.15344446e-01] [3.14398733e-01 3.60404932e-02 8.46555544e-02] [1.85601267e-01 5.36040493e-01 4.15344446e-01] [8.14398733e-01 5.36040493e-01 8.46555544e-02] [1.48273301e-01 6.52482718e-02 7.84877034e-01] [8.51726699e-01 6.52482718e-02 7.15122966e-01] [6.48273301e-01 5.65248272e-01 7.84877034e-01] [3.51726699e-01 5.65248272e-01 7.15122966e-01] [8.51726699e-01 9.34751728e-01 2.15122966e-01] [1.48273301e-01 9.34751728e-01 2.84877034e-01] [3.51726699e-01 4.34751728e-01 2.15122966e-01] [6.48273301e-01 4.34751728e-01 2.84877034e-01] [1.50559189e-01 9.29394370e-01 6.57239006e-01] [8.49440811e-01 9.29394370e-01 8.42760994e-01] [6.50559189e-01 4.29394370e-01 6.57239006e-01] [3.49440811e-01 4.29394370e-01 8.42760994e-01] [8.49440811e-01 7.06056297e-02 3.42760994e-01] [1.50559189e-01 7.06056297e-02 1.57239006e-01] [3.49440811e-01 5.70605630e-01 3.42760994e-01] [6.50559189e-01 5.70605630e-01 1.57239006e-01] [9.20320413e-02 9.58720892e-01 4.84828398e-01] [9.07967959e-01 9.58720892e-01 1.51716021e-02] [5.92032041e-01 4.58720892e-01 4.84828398e-01] [4.07967959e-01 4.58720892e-01 1.51716021e-02] [9.07967959e-01 4.12791081e-02 5.15171602e-01] [9.20320413e-02 4.12791081e-02 9.84828398e-01] [4.07967959e-01 5.41279108e-01 5.15171602e-01] [5.92032041e-01 5.41279108e-01 9.84828398e-01] [6.10113559e-01 3.10612756e-01 7.91805774e-01] [3.89886441e-01 3.10612756e-01 7.08194226e-01] [1.10113559e-01 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2.91344968e-01 8.82796501e-01] [3.30272606e-01 2.08655032e-01 3.82796501e-01] [6.69727394e-01 2.08655032e-01 1.17203499e-01] [8.30272606e-01 7.08655032e-01 3.82796501e-01] [1.69727394e-01 7.08655032e-01 1.17203499e-01] [6.28735928e-01 9.08570951e-01 7.43293916e-01] [3.71264072e-01 9.08570951e-01 7.56706084e-01] [1.28735928e-01 4.08570951e-01 7.43293916e-01] [8.71264072e-01 4.08570951e-01 7.56706084e-01] [3.71264072e-01 9.14290495e-02 2.56706084e-01] [6.28735928e-01 9.14290495e-02 2.43293916e-01] [8.71264072e-01 5.91429049e-01 2.56706084e-01] [1.28735928e-01 5.91429049e-01 2.43293916e-01] [6.36106912e-01 4.79132273e-02 6.22668909e-01] [3.63893088e-01 4.79132273e-02 8.77331091e-01] [1.36106912e-01 5.47913227e-01 6.22668909e-01] [8.63893088e-01 5.47913227e-01 8.77331091e-01] [3.63893088e-01 9.52086773e-01 3.77331091e-01] [6.36106912e-01 9.52086773e-01 1.22668909e-01] [8.63893088e-01 4.52086773e-01 3.77331091e-01] [1.36106912e-01 4.52086773e-01 1.22668909e-01]] cellpar = Cell([[25.750886693499808, 4.797765296542703e-19, 0.039653135305873], [2.847675468155111e-19, 14.80375659575273, -1.5386526252570328e-18], [0.7706541909911365, -9.600328126197947e-19, 9.778049596966042]]) forces = [[-1.85640326e-28 -9.65058777e-09 1.00304961e-27] [-1.86909943e-28 -9.65058777e-09 1.00304765e-27] [ 1.88374290e-28 9.65058777e-09 -1.00057496e-27] [ 1.85792311e-28 9.65058777e-09 -1.00112123e-27] [-3.03858204e-09 5.25449059e-09 -5.22696820e-10] [ 3.03858204e-09 5.25449059e-09 5.22696820e-10] [-3.03858204e-09 5.25449059e-09 -5.22696820e-10] [ 3.03858204e-09 5.25449059e-09 5.22696820e-10] [ 3.03858204e-09 -5.25449059e-09 5.22696820e-10] [-3.03858204e-09 -5.25449059e-09 -5.22696820e-10] [ 3.03858204e-09 -5.25449059e-09 5.22696820e-10] [-3.03858204e-09 -5.25449059e-09 -5.22696820e-10] [-8.54998801e-11 6.87537215e-09 8.57141169e-10] [ 8.54998801e-11 6.87537215e-09 -8.57141169e-10] [-8.54998801e-11 6.87537215e-09 8.57141169e-10] [ 8.54998801e-11 6.87537215e-09 -8.57141169e-10] [ 8.54998801e-11 -6.87537215e-09 -8.57141169e-10] [-8.54998801e-11 -6.87537215e-09 8.57141169e-10] [ 8.54998801e-11 -6.87537215e-09 -8.57141169e-10] [-8.54998801e-11 -6.87537215e-09 8.57141169e-10] [ 3.31280346e-09 6.48844019e-09 2.80774316e-09] [-3.31280346e-09 6.48844019e-09 -2.80774316e-09] [ 3.31280346e-09 6.48844019e-09 2.80774316e-09] [-3.31280346e-09 6.48844019e-09 -2.80774316e-09] [-3.31280346e-09 -6.48844019e-09 -2.80774316e-09] [ 3.31280346e-09 -6.48844019e-09 2.80774316e-09] [-3.31280346e-09 -6.48844019e-09 -2.80774316e-09] [ 3.31280346e-09 -6.48844019e-09 2.80774316e-09] [ 3.48588215e-09 4.57375204e-09 1.98784155e-09] [-3.48588215e-09 4.57375204e-09 -1.98784155e-09] [ 3.48588215e-09 4.57375204e-09 1.98784155e-09] [-3.48588215e-09 4.57375204e-09 -1.98784155e-09] [-3.48588215e-09 -4.57375204e-09 -1.98784155e-09] [ 3.48588215e-09 -4.57375204e-09 1.98784155e-09] [-3.48588215e-09 -4.57375204e-09 -1.98784155e-09] [ 3.48588215e-09 -4.57375204e-09 1.98784155e-09] [ 3.22302748e-09 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-1.59317131e-09] [-1.86749962e-09 -1.82117299e-09 1.59317131e-09] [ 1.86749962e-09 -1.82117299e-09 -1.59317131e-09] [-1.86749962e-09 -1.82117299e-09 1.59317131e-09] [-1.80038400e-09 4.22733212e-10 -3.20948191e-09] [ 1.80038400e-09 4.22733212e-10 3.20948191e-09] [-1.80038400e-09 4.22733212e-10 -3.20948191e-09] [ 1.80038400e-09 4.22733212e-10 3.20948191e-09] [ 1.80038400e-09 -4.22733212e-10 3.20948191e-09] [-1.80038400e-09 -4.22733212e-10 -3.20948191e-09] [ 1.80038400e-09 -4.22733212e-10 3.20948191e-09] [-1.80038400e-09 -4.22733212e-10 -3.20948191e-09] [ 4.76992695e-10 -1.04659666e-10 4.73027800e-09] [-4.76992695e-10 -1.04659666e-10 -4.73027800e-09] [ 4.76992695e-10 -1.04659666e-10 4.73027800e-09] [-4.76992695e-10 -1.04659666e-10 -4.73027800e-09] [-4.76992695e-10 1.04659666e-10 -4.73027800e-09] [ 4.76992695e-10 1.04659666e-10 4.73027800e-09] [-4.76992695e-10 1.04659666e-10 -4.73027800e-09] [ 4.76992695e-10 1.04659666e-10 4.73027800e-09] [-3.15848985e-09 3.17485674e-09 -1.08295564e-09] [ 3.15848985e-09 3.17485674e-09 1.08295564e-09] [-3.15848985e-09 3.17485674e-09 -1.08295564e-09] [ 3.15848985e-09 3.17485674e-09 1.08295564e-09] [ 3.15848985e-09 -3.17485674e-09 1.08295564e-09] [-3.15848985e-09 -3.17485674e-09 -1.08295564e-09] [ 3.15848985e-09 -3.17485674e-09 1.08295564e-09] [-3.15848985e-09 -3.17485674e-09 -1.08295564e-09] [ 6.72950524e-10 -2.62814336e-09 -7.05049230e-09] [-6.72950524e-10 -2.62814336e-09 7.05049230e-09] [ 6.72950524e-10 -2.62814336e-09 -7.05049230e-09] [-6.72950524e-10 -2.62814336e-09 7.05049230e-09] [-6.72950524e-10 2.62814336e-09 7.05049230e-09] [ 6.72950524e-10 2.62814336e-09 -7.05049230e-09] [-6.72950524e-10 2.62814336e-09 7.05049230e-09] [ 6.72950524e-10 2.62814336e-09 -7.05049230e-09] [-1.02758855e-10 2.27567935e-09 -3.05527538e-09] [ 1.02758855e-10 2.27567935e-09 3.05527538e-09] [-1.02758855e-10 2.27567935e-09 -3.05527538e-09] [ 1.02758855e-10 2.27567935e-09 3.05527538e-09] [ 1.02758855e-10 -2.27567935e-09 3.05527538e-09] [-1.02758855e-10 -2.27567935e-09 -3.05527538e-09] [ 1.02758855e-10 -2.27567935e-09 3.05527538e-09] [-1.02758855e-10 -2.27567935e-09 -3.05527538e-09] [-6.27690365e-10 -6.62590714e-10 1.92523724e-09] [ 6.27690365e-10 -6.62590714e-10 -1.92523724e-09] [-6.27690365e-10 -6.62590714e-10 1.92523724e-09] [ 6.27690365e-10 -6.62590714e-10 -1.92523724e-09] [ 6.27690365e-10 6.62590714e-10 -1.92523724e-09] [-6.27690365e-10 6.62590714e-10 1.92523724e-09] [ 6.27690365e-10 6.62590714e-10 -1.92523724e-09] [-6.27690365e-10 6.62590714e-10 1.92523724e-09] [-2.33930474e-09 -1.49442733e-09 -3.81171298e-09] [ 2.33930474e-09 -1.49442733e-09 3.81171298e-09] [-2.33930474e-09 -1.49442733e-09 -3.81171298e-09] [ 2.33930474e-09 -1.49442733e-09 3.81171298e-09] [ 2.33930474e-09 1.49442733e-09 3.81171298e-09] [-2.33930474e-09 1.49442733e-09 -3.81171298e-09] [ 2.33930474e-09 1.49442733e-09 3.81171298e-09] [-2.33930474e-09 1.49442733e-09 -3.81171298e-09] [-1.76674194e-09 3.15979077e-09 -1.55614660e-09] [ 1.76674194e-09 3.15979077e-09 1.55614660e-09] [-1.76674194e-09 3.15979077e-09 -1.55614660e-09] [ 1.76674194e-09 3.15979077e-09 1.55614660e-09] [ 1.76674194e-09 -3.15979077e-09 1.55614660e-09] [-1.76674194e-09 -3.15979077e-09 -1.55614660e-09] [ 1.76674194e-09 -3.15979077e-09 1.55614660e-09] [-1.76674194e-09 -3.15979077e-09 -1.55614660e-09] [ 2.17558203e-10 4.65141269e-09 -3.56000120e-09] [-2.17558203e-10 4.65141269e-09 3.56000120e-09] [ 2.17558203e-10 4.65141269e-09 -3.56000120e-09] [-2.17558203e-10 4.65141269e-09 3.56000120e-09] [-2.17558203e-10 -4.65141269e-09 3.56000120e-09] [ 2.17558203e-10 -4.65141269e-09 -3.56000120e-09] [-2.17558203e-10 -4.65141269e-09 3.56000120e-09] [ 2.17558203e-10 -4.65141269e-09 -3.56000120e-09] [ 4.71822110e-09 2.79946636e-09 4.91677120e-09] [-4.71822110e-09 2.79946636e-09 -4.91677120e-09] [ 4.71822110e-09 2.79946636e-09 4.91677120e-09] [-4.71822110e-09 2.79946636e-09 -4.91677120e-09] [-4.71822110e-09 -2.79946636e-09 -4.91677120e-09] [ 4.71822110e-09 -2.79946636e-09 4.91677120e-09] [-4.71822110e-09 -2.79946636e-09 -4.91677120e-09] [ 4.71822110e-09 -2.79946636e-09 4.91677120e-09] [ 3.22566144e-10 4.44539931e-10 5.01751168e-09] [-3.22566144e-10 4.44539931e-10 -5.01751168e-09] [ 3.22566144e-10 4.44539931e-10 5.01751168e-09] [-3.22566144e-10 4.44539931e-10 -5.01751168e-09] [-3.22566144e-10 -4.44539931e-10 -5.01751168e-09] [ 3.22566144e-10 -4.44539931e-10 5.01751168e-09] [-3.22566144e-10 -4.44539931e-10 -5.01751168e-09] [ 3.22566144e-10 -4.44539931e-10 5.01751168e-09] [ 2.07090987e-09 -1.92389658e-10 6.98925334e-09] [-2.07090987e-09 -1.92389658e-10 -6.98925334e-09] [ 2.07090987e-09 -1.92389658e-10 6.98925334e-09] [-2.07090987e-09 -1.92389658e-10 -6.98925334e-09] [-2.07090987e-09 1.92389658e-10 -6.98925334e-09] [ 2.07090987e-09 1.92389658e-10 6.98925334e-09] [-2.07090987e-09 1.92389658e-10 -6.98925334e-09] [ 2.07090987e-09 1.92389658e-10 6.98925334e-09] [-1.90423547e-10 -3.55165051e-09 -1.68998586e-09] [ 1.90423547e-10 -3.55165051e-09 1.68998586e-09] [-1.90423547e-10 -3.55165051e-09 -1.68998586e-09] [ 1.90423547e-10 -3.55165051e-09 1.68998586e-09] [ 1.90423547e-10 3.55165051e-09 1.68998586e-09] [-1.90423547e-10 3.55165051e-09 -1.68998586e-09] [ 1.90423547e-10 3.55165051e-09 1.68998586e-09] [-1.90423547e-10 3.55165051e-09 -1.68998586e-09]] stress = [-1.47290931e-11 2.41478001e-11 -5.28136152e-12 5.97029425e-31 -3.13131631e-11 4.41135940e-31] energy per atom = -4.42598905592635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0