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: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001 ==== 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 09:39:27 -719.974988 2.574250 BFGS: 1 09:39:28 -721.818214 1.330944 BFGS: 2 09:39:29 -722.976752 0.744929 BFGS: 3 09:39:30 -723.304280 0.687349 BFGS: 4 09:39:31 -723.798488 0.639722 BFGS: 5 09:39:31 -724.009708 0.379408 BFGS: 6 09:39:32 -724.225763 0.351515 BFGS: 7 09:39:34 -724.336812 0.333698 BFGS: 8 09:39:35 -724.567069 0.370082 BFGS: 9 09:39:36 -724.671685 0.329954 BFGS: 10 09:39:37 -724.762656 0.339478 BFGS: 11 09:39:38 -724.834833 0.350068 BFGS: 12 09:39:39 -724.907909 0.362649 BFGS: 13 09:39:41 -724.959799 0.370866 BFGS: 14 09:39:42 -724.990271 0.371907 BFGS: 15 09:39:43 -725.009934 0.368213 BFGS: 16 09:39:44 -725.030672 0.360629 BFGS: 17 09:39:45 -725.052924 0.349805 BFGS: 18 09:39:46 -725.074084 0.338889 BFGS: 19 09:39:46 -725.093861 0.329809 BFGS: 20 09:39:46 -725.113271 0.322121 BFGS: 21 09:39:47 -725.132586 0.315141 BFGS: 22 09:39:48 -725.151909 0.308410 BFGS: 23 09:39:48 -725.171257 0.301704 BFGS: 24 09:39:49 -725.190596 0.294920 BFGS: 25 09:39:50 -725.209867 0.288016 BFGS: 26 09:39:50 -725.229002 0.280976 BFGS: 27 09:39:51 -725.247939 0.273793 BFGS: 28 09:39:52 -725.266623 0.266469 BFGS: 29 09:39:53 -725.285006 0.259009 BFGS: 30 09:39:54 -725.303048 0.251418 BFGS: 31 09:39:54 -725.320713 0.243702 BFGS: 32 09:39:55 -725.337972 0.235867 BFGS: 33 09:39:56 -725.354799 0.227919 BFGS: 34 09:39:57 -725.371169 0.219865 BFGS: 35 09:39:57 -725.387060 0.211710 BFGS: 36 09:39:58 -725.402451 0.203460 BFGS: 37 09:39:59 -725.417323 0.195117 BFGS: 38 09:39:59 -725.431651 0.186686 BFGS: 39 09:40:01 -725.445416 0.178170 BFGS: 40 09:40:01 -725.458596 0.169573 BFGS: 41 09:40:02 -725.471168 0.160897 BFGS: 42 09:40:03 -725.483112 0.152145 BFGS: 43 09:40:04 -725.494404 0.143321 BFGS: 44 09:40:06 -725.505022 0.134425 BFGS: 45 09:40:07 -725.514936 0.125263 BFGS: 46 09:40:07 -725.524074 0.115815 BFGS: 47 09:40:09 -725.532420 0.106234 BFGS: 48 09:40:09 -725.539974 0.096552 BFGS: 49 09:40:10 -725.546725 0.086776 BFGS: 50 09:40:10 -725.552657 0.076908 BFGS: 51 09:40:11 -725.557767 0.080565 BFGS: 52 09:40:12 -725.562079 0.084710 BFGS: 53 09:40:12 -725.565696 0.088377 BFGS: 54 09:40:13 -725.568707 0.090285 BFGS: 55 09:40:14 -725.571519 0.088779 BFGS: 56 09:40:15 -725.576125 0.081911 BFGS: 57 09:40:16 -725.578956 0.074891 BFGS: 58 09:40:17 -725.580854 0.070519 BFGS: 59 09:40:18 -725.582883 0.068848 BFGS: 60 09:40:18 -725.586509 0.070221 BFGS: 61 09:40:19 -725.590700 0.075660 BFGS: 62 09:40:19 -725.593620 0.080930 BFGS: 63 09:40:19 -725.596135 0.086072 BFGS: 64 09:40:20 -725.598398 0.091095 BFGS: 65 09:40:21 -725.600519 0.095989 BFGS: 66 09:40:22 -725.602665 0.100724 BFGS: 67 09:40:23 -725.605083 0.105245 BFGS: 68 09:40:24 -725.608101 0.109465 BFGS: 69 09:40:24 -725.612165 0.113228 BFGS: 70 09:40:25 -725.617174 0.115578 BFGS: 71 09:40:26 -725.621887 0.115729 BFGS: 72 09:40:27 -725.626632 0.114652 BFGS: 73 09:40:27 -725.631457 0.113397 BFGS: 74 09:40:28 -725.636399 0.112843 BFGS: 75 09:40:28 -725.641681 0.113335 BFGS: 76 09:40:29 -725.647297 0.115138 BFGS: 77 09:40:29 -725.653025 0.117776 BFGS: 78 09:40:30 -725.658132 0.120396 BFGS: 79 09:40:31 -725.663070 0.122927 BFGS: 80 09:40:32 -725.668019 0.125398 BFGS: 81 09:40:32 -725.673009 0.127879 BFGS: 82 09:40:33 -725.677953 0.130426 BFGS: 83 09:40:33 -725.682705 0.133024 BFGS: 84 09:40:34 -725.687162 0.135573 BFGS: 85 09:40:34 -725.691323 0.137879 BFGS: 86 09:40:35 -725.695300 0.139596 BFGS: 87 09:40:35 -725.699421 0.140199 BFGS: 88 09:40:36 -725.703971 0.138831 BFGS: 89 09:40:37 -725.709558 0.133637 BFGS: 90 09:40:37 -725.714863 0.126121 BFGS: 91 09:40:38 -725.720478 0.117331 BFGS: 92 09:40:39 -725.726252 0.108049 BFGS: 93 09:40:40 -725.731976 0.098893 BFGS: 94 09:40:41 -725.737615 0.090268 BFGS: 95 09:40:42 -725.743244 0.082387 BFGS: 96 09:40:43 -725.748925 0.075103 BFGS: 97 09:40:43 -725.754617 0.071363 BFGS: 98 09:40:44 -725.760483 0.070985 BFGS: 99 09:40:45 -725.766398 0.069497 BFGS: 100 09:40:46 -725.772407 0.067033 BFGS: 101 09:40:46 -725.778358 0.063749 BFGS: 102 09:40:47 -725.784101 0.059875 BFGS: 103 09:40:48 -725.789336 0.055768 BFGS: 104 09:40:48 -725.794305 0.051458 BFGS: 105 09:40:49 -725.798928 0.050885 BFGS: 106 09:40:50 -725.803413 0.050765 BFGS: 107 09:40:50 -725.807597 0.051099 BFGS: 108 09:40:51 -725.811737 0.050436 BFGS: 109 09:40:51 -725.815544 0.050276 BFGS: 110 09:40:52 -725.819431 0.048379 BFGS: 111 09:40:53 -725.822860 0.048053 BFGS: 112 09:40:53 -725.826573 0.044273 BFGS: 113 09:40:53 -725.829599 0.044157 BFGS: 114 09:40:54 -725.833103 0.039061 BFGS: 115 09:40:54 -725.835820 0.037917 BFGS: 116 09:40:55 -725.838872 0.036310 BFGS: 117 09:40:56 -725.841369 0.035301 BFGS: 118 09:40:56 -725.843869 0.036074 BFGS: 119 09:40:57 -725.846061 0.035605 BFGS: 120 09:40:57 -725.848238 0.033406 BFGS: 121 09:40:58 -725.850227 0.027760 BFGS: 122 09:40:59 -725.851495 0.027109 BFGS: 123 09:40:59 -725.852721 0.027017 BFGS: 124 09:41:00 -725.853355 0.026892 BFGS: 125 09:41:01 -725.853696 0.026560 BFGS: 126 09:41:01 -725.854012 0.026329 BFGS: 127 09:41:02 -725.854360 0.026018 BFGS: 128 09:41:03 -725.854587 0.025900 BFGS: 129 09:41:04 -725.854700 0.025840 BFGS: 130 09:41:04 -725.854791 0.025819 BFGS: 131 09:41:05 -725.854936 0.025704 BFGS: 132 09:41:06 -725.855139 0.025453 BFGS: 133 09:41:06 -725.855355 0.025007 BFGS: 134 09:41:07 -725.855550 0.024470 BFGS: 135 09:41:07 -725.855773 0.023787 BFGS: 136 09:41:08 -725.856121 0.022712 BFGS: 137 09:41:08 -725.856684 0.020918 BFGS: 138 09:41:09 -725.857429 0.019286 BFGS: 139 09:41:10 -725.858192 0.024014 BFGS: 140 09:41:10 -725.858915 0.022535 BFGS: 141 09:41:11 -725.859681 0.019297 BFGS: 142 09:41:11 -725.860478 0.018699 BFGS: 143 09:41:12 -725.861124 0.017268 BFGS: 144 09:41:12 -725.861501 0.015066 BFGS: 145 09:41:13 -725.861724 0.011225 BFGS: 146 09:41:13 -725.861913 0.006642 BFGS: 147 09:41:14 -725.862052 0.006896 BFGS: 148 09:41:14 -725.862115 0.004556 BFGS: 149 09:41:15 -725.862138 0.003099 BFGS: 150 09:41:16 -725.862151 0.002343 BFGS: 151 09:41:16 -725.862162 0.002993 BFGS: 152 09:41:17 -725.862172 0.002757 BFGS: 153 09:41:18 -725.862180 0.001803 BFGS: 154 09:41:19 -725.862187 0.001634 BFGS: 155 09:41:19 -725.862192 0.001318 BFGS: 156 09:41:20 -725.862195 0.001403 BFGS: 157 09:41:21 -725.862197 0.001299 BFGS: 158 09:41:21 -725.862199 0.001060 BFGS: 159 09:41:22 -725.862201 0.000963 BFGS: 160 09:41:22 -725.862202 0.000829 BFGS: 161 09:41:23 -725.862203 0.000624 BFGS: 162 09:41:23 -725.862203 0.000413 BFGS: 163 09:41:24 -725.862204 0.000413 BFGS: 164 09:41:24 -725.862204 0.000395 BFGS: 165 09:41:25 -725.862204 0.000376 BFGS: 166 09:41:25 -725.862204 0.000361 BFGS: 167 09:41:26 -725.862204 0.000354 BFGS: 168 09:41:27 -725.862204 0.000354 BFGS: 169 09:41:27 -725.862204 0.000357 BFGS: 170 09:41:28 -725.862204 0.000359 BFGS: 171 09:41:29 -725.862204 0.000357 BFGS: 172 09:41:29 -725.862204 0.000352 BFGS: 173 09:41:30 -725.862204 0.000346 BFGS: 174 09:41:30 -725.862204 0.000340 BFGS: 175 09:41:31 -725.862204 0.000334 BFGS: 176 09:41:31 -725.862204 0.000327 BFGS: 177 09:41:32 -725.862204 0.000319 BFGS: 178 09:41:33 -725.862204 0.000310 BFGS: 179 09:41:33 -725.862204 0.000298 BFGS: 180 09:41:34 -725.862205 0.000282 BFGS: 181 09:41:35 -725.862205 0.000259 BFGS: 182 09:41:36 -725.862205 0.000228 BFGS: 183 09:41:36 -725.862205 0.000229 BFGS: 184 09:41:37 -725.862205 0.000218 BFGS: 185 09:41:38 -725.862205 0.000207 BFGS: 186 09:41:38 -725.862205 0.000207 BFGS: 187 09:41:38 -725.862205 0.000179 BFGS: 188 09:41:39 -725.862205 0.000198 BFGS: 189 09:41:39 -725.862205 0.000157 BFGS: 190 09:41:40 -725.862205 0.000117 BFGS: 191 09:41:40 -725.862205 0.000078 BFGS: 192 09:41:40 -725.862205 0.000066 BFGS: 193 09:41:41 -725.862205 0.000063 BFGS: 194 09:41:41 -725.862205 0.000036 BFGS: 195 09:41:42 -725.862205 0.000024 BFGS: 196 09:41:43 -725.862205 0.000015 BFGS: 197 09:41:43 -725.862205 0.000011 BFGS: 198 09:41:44 -725.862205 0.000007 BFGS: 199 09:41:44 -725.862205 0.000005 BFGS: 200 09:41:45 -725.862205 0.000005 BFGS: 201 09:41:45 -725.862205 0.000004 BFGS: 202 09:41:46 -725.862205 0.000002 BFGS: 203 09:41:47 -725.862205 0.000002 BFGS: 204 09:41:47 -725.862205 0.000001 BFGS: 205 09:41:48 -725.862205 0.000001 BFGS: 206 09:41:49 -725.862205 0.000001 BFGS: 207 09:41:49 -725.862205 0.000001 BFGS: 208 09:41:49 -725.862205 0.000000 BFGS: 209 09:41:50 -725.862205 0.000000 BFGS: 210 09:41:50 -725.862205 0.000000 BFGS: 211 09:41:51 -725.862205 0.000000 BFGS: 212 09:41:52 -725.862205 0.000000 BFGS: 213 09:41:52 -725.862205 0.000000 BFGS: 214 09:41:53 -725.862205 0.000000 BFGS: 215 09:41:53 -725.862205 0.000000 BFGS: 216 09:41:54 -725.862205 0.000000 BFGS: 217 09:41:54 -725.862205 0.000000 BFGS: 218 09:41:55 -725.862205 0.000000 BFGS: 219 09:41:55 -725.862205 0.000000 BFGS: 220 09:41:56 -725.862205 0.000000 BFGS: 221 09:41:56 -725.862205 0.000000 BFGS: 222 09:41:57 -725.862205 0.000000 BFGS: 223 09:41:57 -725.862205 0.000000 BFGS: 224 09:41:58 -725.862205 0.000000 BFGS: 225 09:41:58 -725.862205 0.000000 BFGS: 226 09:41:59 -725.862205 0.000000 BFGS: 227 09:41:59 -725.862205 0.000000 BFGS: 228 09:42:00 -725.862205 0.000000 BFGS: 229 09:42:00 -725.862205 0.000000 BFGS: 230 09:42:00 -725.862205 0.000000 BFGS: 231 09:42:01 -725.862205 0.000000 BFGS: 232 09:42:01 -725.862205 0.000000 BFGS: 233 09:42:02 -725.862205 0.000000 BFGS: 234 09:42:02 -725.862205 0.000000 BFGS: 235 09:42:03 -725.862205 0.000000 BFGS: 236 09:42:03 -725.862205 0.000000 BFGS: 237 09:42:04 -725.862205 0.000000 BFGS: 238 09:42:04 -725.862205 0.000000 BFGS: 239 09:42:05 -725.862205 0.000000 BFGS: 240 09:42:05 -725.862205 0.000000 BFGS: 241 09:42:06 -725.862205 0.000000 BFGS: 242 09:42:07 -725.862205 0.000000 BFGS: 243 09:42:07 -725.862205 0.000000 BFGS: 244 09:42:08 -725.862205 0.000000 BFGS: 245 09:42:09 -725.862205 0.000000 BFGS: 246 09:42:09 -725.862205 0.000000 BFGS: 247 09:42:10 -725.862205 0.000000 BFGS: 248 09:42:10 -725.862205 0.000000 BFGS: 249 09:42:10 -725.862205 0.000000 BFGS: 250 09:42:11 -725.862205 0.000000 Minimization converged after 250 steps. Maximum force component: 9.650505402127637e-09 eV/Angstrom Maximum stress component: 3.1312675732782095e-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 = [[1.07816731e-17 5.00141418e-01 2.50000000e-01] [5.00000000e-01 1.41418092e-04 2.50000000e-01] [0.00000000e+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 8.10612756e-01 7.91805774e-01] [8.89886441e-01 8.10612756e-01 7.08194226e-01] [3.89886441e-01 6.89387244e-01 2.08194226e-01] [6.10113559e-01 6.89387244e-01 2.91805774e-01] [8.89886441e-01 1.89387244e-01 2.08194226e-01] [1.10113559e-01 1.89387244e-01 2.91805774e-01] [5.39842715e-01 2.48057579e-01 6.80909740e-01] [4.60157285e-01 2.48057579e-01 8.19090260e-01] [3.98427146e-02 7.48057579e-01 6.80909740e-01] [9.60157285e-01 7.48057579e-01 8.19090260e-01] [4.60157285e-01 7.51942421e-01 3.19090260e-01] [5.39842715e-01 7.51942421e-01 1.80909740e-01] [9.60157285e-01 2.51942421e-01 3.19090260e-01] [3.98427146e-02 2.51942421e-01 1.80909740e-01] [7.71694160e-01 1.25489771e-01 6.58410315e-01] [2.28305840e-01 1.25489771e-01 8.41589685e-01] [2.71694160e-01 6.25489771e-01 6.58410315e-01] [7.28305840e-01 6.25489771e-01 8.41589685e-01] [2.28305840e-01 8.74510229e-01 3.41589685e-01] [7.71694160e-01 8.74510229e-01 1.58410315e-01] [7.28305840e-01 3.74510229e-01 3.41589685e-01] [2.71694160e-01 3.74510229e-01 1.58410315e-01] [2.57659799e-01 7.77191713e-01 7.57366327e-01] [7.42340201e-01 7.77191713e-01 7.42633673e-01] [7.57659799e-01 2.77191713e-01 7.57366327e-01] [2.42340201e-01 2.77191713e-01 7.42633673e-01] [7.42340201e-01 2.22808287e-01 2.42633673e-01] [2.57659799e-01 2.22808287e-01 2.57366327e-01] [2.42340201e-01 7.22808287e-01 2.42633673e-01] [7.57659799e-01 7.22808287e-01 2.57366327e-01] [6.78811035e-01 2.30030606e-01 8.81024681e-01] [3.21188965e-01 2.30030606e-01 6.18975319e-01] [1.78811035e-01 7.30030606e-01 8.81024681e-01] [8.21188965e-01 7.30030606e-01 6.18975319e-01] [3.21188965e-01 7.69969394e-01 1.18975319e-01] [6.78811035e-01 7.69969394e-01 3.81024681e-01] [8.21188965e-01 2.69969394e-01 1.18975319e-01] [1.78811035e-01 2.69969394e-01 3.81024681e-01] [6.92854472e-01 9.08020437e-02 7.80644788e-01] [3.07145528e-01 9.08020437e-02 7.19355212e-01] [1.92854472e-01 5.90802044e-01 7.80644788e-01] [8.07145528e-01 5.90802044e-01 7.19355212e-01] [3.07145528e-01 9.09197956e-01 2.19355212e-01] [6.92854472e-01 9.09197956e-01 2.80644788e-01] [8.07145528e-01 4.09197956e-01 2.19355212e-01] [1.92854472e-01 4.09197956e-01 2.80644788e-01] [5.51645029e-01 9.66507570e-02 6.03199041e-01] [4.48354971e-01 9.66507570e-02 8.96800959e-01] [5.16450286e-02 5.96650757e-01 6.03199041e-01] [9.48354971e-01 5.96650757e-01 8.96800959e-01] [4.48354971e-01 9.03349243e-01 3.96800959e-01] [5.51645029e-01 9.03349243e-01 1.03199041e-01] [9.48354971e-01 4.03349243e-01 3.96800959e-01] [5.16450286e-02 4.03349243e-01 1.03199041e-01] [2.37152125e-01 8.78634419e-01 5.81870174e-01] [7.62847875e-01 8.78634419e-01 9.18129826e-01] [7.37152125e-01 3.78634419e-01 5.81870174e-01] [2.62847875e-01 3.78634419e-01 9.18129826e-01] [7.62847875e-01 1.21365581e-01 4.18129826e-01] [2.37152125e-01 1.21365581e-01 8.18701740e-02] [2.62847875e-01 6.21365581e-01 4.18129826e-01] [7.37152125e-01 6.21365581e-01 8.18701740e-02] [5.36644608e-01 7.40707267e-01 8.10876609e-01] [4.63355392e-01 7.40707267e-01 6.89123391e-01] [3.66446081e-02 2.40707267e-01 8.10876609e-01] [9.63355392e-01 2.40707267e-01 6.89123391e-01] [4.63355392e-01 2.59292733e-01 1.89123391e-01] [5.36644608e-01 2.59292733e-01 3.10876609e-01] [9.63355392e-01 7.59292733e-01 1.89123391e-01] [3.66446081e-02 7.59292733e-01 3.10876609e-01] [4.76742409e-01 6.48708117e-01 4.95716810e-01] [5.23257591e-01 6.48708117e-01 4.28318994e-03] [9.76742409e-01 1.48708117e-01 4.95716810e-01] [2.32575910e-02 1.48708117e-01 4.28318994e-03] [5.23257591e-01 3.51291883e-01 5.04283190e-01] [4.76742409e-01 3.51291883e-01 9.95716810e-01] [2.32575910e-02 8.51291883e-01 5.04283190e-01] [9.76742409e-01 8.51291883e-01 9.95716810e-01] [6.05445578e-01 6.79228580e-01 6.70524432e-01] [3.94554422e-01 6.79228580e-01 8.29475568e-01] [1.05445578e-01 1.79228580e-01 6.70524432e-01] [8.94554422e-01 1.79228580e-01 8.29475568e-01] [3.94554422e-01 3.20771420e-01 3.29475568e-01] [6.05445578e-01 3.20771420e-01 1.70524432e-01] [8.94554422e-01 8.20771420e-01 3.29475568e-01] [1.05445578e-01 8.20771420e-01 1.70524432e-01] [5.67012200e-01 6.12830567e-01 4.83534364e-01] [4.32987800e-01 6.12830567e-01 1.64656358e-02] [6.70121996e-02 1.12830567e-01 4.83534364e-01] [9.32987800e-01 1.12830567e-01 1.64656358e-02] [4.32987800e-01 3.87169433e-01 5.16465636e-01] [5.67012200e-01 3.87169433e-01 9.83534364e-01] [9.32987800e-01 8.87169433e-01 5.16465636e-01] [6.70121996e-02 8.87169433e-01 9.83534364e-01] [4.51866371e-01 8.93322697e-01 6.34287006e-01] [5.48133629e-01 8.93322697e-01 8.65712994e-01] [9.51866371e-01 3.93322697e-01 6.34287006e-01] [4.81336287e-02 3.93322697e-01 8.65712994e-01] [5.48133629e-01 1.06677303e-01 3.65712994e-01] [4.51866371e-01 1.06677303e-01 1.34287006e-01] [4.81336287e-02 6.06677303e-01 3.65712994e-01] [9.51866371e-01 6.06677303e-01 1.34287006e-01] [6.69727394e-01 7.91344968e-01 6.17203499e-01] [3.30272606e-01 7.91344968e-01 8.82796501e-01] [1.69727394e-01 2.91344968e-01 6.17203499e-01] [8.30272606e-01 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([[25.750886693499844, -2.7231369241873384e-19, 0.03965313528506586], [-1.6372579370777377e-19, 14.803756595752724, -2.7613916388832646e-18], [0.7706541909990422, -1.7661489025367973e-18, 9.778049596965417]]) forces = [[ 1.06124203e-28 -9.65050540e-09 1.79242584e-27] [ 1.06086207e-28 -9.65050540e-09 1.79194374e-27] [-1.08967406e-28 9.65050540e-09 -1.79628651e-27] [-1.06390177e-28 9.65050540e-09 -1.79580050e-27] [-3.03865762e-09 5.25443748e-09 -5.22689864e-10] [ 3.03865762e-09 5.25443748e-09 5.22689864e-10] [-3.03865762e-09 5.25443748e-09 -5.22689864e-10] [ 3.03865762e-09 5.25443748e-09 5.22689864e-10] [ 3.03865762e-09 -5.25443748e-09 5.22689864e-10] [-3.03865762e-09 -5.25443748e-09 -5.22689864e-10] [ 3.03865762e-09 -5.25443748e-09 5.22689864e-10] [-3.03865762e-09 -5.25443748e-09 -5.22689864e-10] [-8.54958430e-11 6.87535698e-09 8.57129325e-10] [ 8.54958430e-11 6.87535698e-09 -8.57129325e-10] [-8.54958430e-11 6.87535698e-09 8.57129325e-10] [ 8.54958430e-11 6.87535698e-09 -8.57129325e-10] [ 8.54958430e-11 -6.87535698e-09 -8.57129325e-10] [-8.54958430e-11 -6.87535698e-09 8.57129325e-10] [ 8.54958430e-11 -6.87535698e-09 -8.57129325e-10] [-8.54958430e-11 -6.87535698e-09 8.57129325e-10] [ 3.31277116e-09 6.48845759e-09 2.80774814e-09] [-3.31277116e-09 6.48845759e-09 -2.80774814e-09] [ 3.31277116e-09 6.48845759e-09 2.80774814e-09] [-3.31277116e-09 6.48845759e-09 -2.80774814e-09] [-3.31277116e-09 -6.48845759e-09 -2.80774814e-09] [ 3.31277116e-09 -6.48845759e-09 2.80774814e-09] [-3.31277116e-09 -6.48845759e-09 -2.80774814e-09] [ 3.31277116e-09 -6.48845759e-09 2.80774814e-09] [ 3.48591613e-09 4.57376577e-09 1.98783332e-09] [-3.48591613e-09 4.57376577e-09 -1.98783332e-09] [ 3.48591613e-09 4.57376577e-09 1.98783332e-09] [-3.48591613e-09 4.57376577e-09 -1.98783332e-09] [-3.48591613e-09 -4.57376577e-09 -1.98783332e-09] [ 3.48591613e-09 -4.57376577e-09 1.98783332e-09] [-3.48591613e-09 -4.57376577e-09 -1.98783332e-09] [ 3.48591613e-09 -4.57376577e-09 1.98783332e-09] [ 3.22301374e-09 -1.82887894e-09 -4.31832031e-09] [-3.22301374e-09 -1.82887894e-09 4.31832031e-09] [ 3.22301374e-09 -1.82887894e-09 -4.31832031e-09] [-3.22301374e-09 -1.82887894e-09 4.31832031e-09] [-3.22301374e-09 1.82887894e-09 4.31832031e-09] [ 3.22301374e-09 1.82887894e-09 -4.31832031e-09] [-3.22301374e-09 1.82887894e-09 4.31832031e-09] [ 3.22301374e-09 1.82887894e-09 -4.31832031e-09] [ 8.50674566e-10 -5.74028350e-09 2.05292602e-10] [-8.50674566e-10 -5.74028350e-09 -2.05292602e-10] [ 8.50674566e-10 -5.74028350e-09 2.05292602e-10] [-8.50674566e-10 -5.74028350e-09 -2.05292602e-10] [-8.50674566e-10 5.74028350e-09 -2.05292602e-10] [ 8.50674566e-10 5.74028350e-09 2.05292602e-10] [-8.50674566e-10 5.74028350e-09 -2.05292602e-10] [ 8.50674566e-10 5.74028350e-09 2.05292602e-10] [-1.86749014e-09 1.82114567e-09 1.59316224e-09] [ 1.86749014e-09 1.82114567e-09 -1.59316224e-09] [-1.86749014e-09 1.82114567e-09 1.59316224e-09] [ 1.86749014e-09 1.82114567e-09 -1.59316224e-09] [ 1.86749014e-09 -1.82114567e-09 -1.59316224e-09] [-1.86749014e-09 -1.82114567e-09 1.59316224e-09] [ 1.86749014e-09 -1.82114567e-09 -1.59316224e-09] [-1.86749014e-09 -1.82114567e-09 1.59316224e-09] [-1.80037952e-09 4.22747807e-10 -3.20949313e-09] [ 1.80037952e-09 4.22747807e-10 3.20949313e-09] [-1.80037952e-09 4.22747807e-10 -3.20949313e-09] [ 1.80037952e-09 4.22747807e-10 3.20949313e-09] [ 1.80037952e-09 -4.22747807e-10 3.20949313e-09] [-1.80037952e-09 -4.22747807e-10 -3.20949313e-09] [ 1.80037952e-09 -4.22747807e-10 3.20949313e-09] [-1.80037952e-09 -4.22747807e-10 -3.20949313e-09] [ 4.76966914e-10 -1.04674899e-10 4.73027146e-09] [-4.76966914e-10 -1.04674899e-10 -4.73027146e-09] [ 4.76966914e-10 -1.04674899e-10 4.73027146e-09] [-4.76966914e-10 -1.04674899e-10 -4.73027146e-09] [-4.76966914e-10 1.04674899e-10 -4.73027146e-09] [ 4.76966914e-10 1.04674899e-10 4.73027146e-09] [-4.76966914e-10 1.04674899e-10 -4.73027146e-09] [ 4.76966914e-10 1.04674899e-10 4.73027146e-09] [-3.15849632e-09 3.17486416e-09 -1.08296587e-09] [ 3.15849632e-09 3.17486416e-09 1.08296587e-09] [-3.15849632e-09 3.17486416e-09 -1.08296587e-09] [ 3.15849632e-09 3.17486416e-09 1.08296587e-09] [ 3.15849632e-09 -3.17486416e-09 1.08296587e-09] [-3.15849632e-09 -3.17486416e-09 -1.08296587e-09] [ 3.15849632e-09 -3.17486416e-09 1.08296587e-09] [-3.15849632e-09 -3.17486416e-09 -1.08296587e-09] [ 6.72938347e-10 -2.62814746e-09 -7.05051589e-09] [-6.72938347e-10 -2.62814746e-09 7.05051589e-09] [ 6.72938347e-10 -2.62814746e-09 -7.05051589e-09] [-6.72938347e-10 -2.62814746e-09 7.05051589e-09] [-6.72938347e-10 2.62814746e-09 7.05051589e-09] [ 6.72938347e-10 2.62814746e-09 -7.05051589e-09] [-6.72938347e-10 2.62814746e-09 7.05051589e-09] [ 6.72938347e-10 2.62814746e-09 -7.05051589e-09] [-1.02692258e-10 2.27569270e-09 -3.05527047e-09] [ 1.02692258e-10 2.27569270e-09 3.05527047e-09] [-1.02692258e-10 2.27569270e-09 -3.05527047e-09] [ 1.02692258e-10 2.27569270e-09 3.05527047e-09] [ 1.02692258e-10 -2.27569270e-09 3.05527047e-09] [-1.02692258e-10 -2.27569270e-09 -3.05527047e-09] [ 1.02692258e-10 -2.27569270e-09 3.05527047e-09] [-1.02692258e-10 -2.27569270e-09 -3.05527047e-09] [-6.27764775e-10 -6.62590647e-10 1.92520778e-09] [ 6.27764775e-10 -6.62590647e-10 -1.92520778e-09] [-6.27764775e-10 -6.62590647e-10 1.92520778e-09] [ 6.27764775e-10 -6.62590647e-10 -1.92520778e-09] [ 6.27764775e-10 6.62590647e-10 -1.92520778e-09] [-6.27764775e-10 6.62590647e-10 1.92520778e-09] [ 6.27764775e-10 6.62590647e-10 -1.92520778e-09] [-6.27764775e-10 6.62590647e-10 1.92520778e-09] [-2.33924157e-09 -1.49441429e-09 -3.81171100e-09] [ 2.33924157e-09 -1.49441429e-09 3.81171100e-09] [-2.33924157e-09 -1.49441429e-09 -3.81171100e-09] [ 2.33924157e-09 -1.49441429e-09 3.81171100e-09] [ 2.33924157e-09 1.49441429e-09 3.81171100e-09] [-2.33924157e-09 1.49441429e-09 -3.81171100e-09] [ 2.33924157e-09 1.49441429e-09 3.81171100e-09] [-2.33924157e-09 1.49441429e-09 -3.81171100e-09] [-1.76673207e-09 3.15978308e-09 -1.55615495e-09] [ 1.76673207e-09 3.15978308e-09 1.55615495e-09] [-1.76673207e-09 3.15978308e-09 -1.55615495e-09] [ 1.76673207e-09 3.15978308e-09 1.55615495e-09] [ 1.76673207e-09 -3.15978308e-09 1.55615495e-09] [-1.76673207e-09 -3.15978308e-09 -1.55615495e-09] [ 1.76673207e-09 -3.15978308e-09 1.55615495e-09] [-1.76673207e-09 -3.15978308e-09 -1.55615495e-09] [ 2.17560262e-10 4.65137648e-09 -3.55998619e-09] [-2.17560262e-10 4.65137648e-09 3.55998619e-09] [ 2.17560262e-10 4.65137648e-09 -3.55998619e-09] [-2.17560262e-10 4.65137648e-09 3.55998619e-09] [-2.17560262e-10 -4.65137648e-09 3.55998619e-09] [ 2.17560262e-10 -4.65137648e-09 -3.55998619e-09] [-2.17560262e-10 -4.65137648e-09 3.55998619e-09] [ 2.17560262e-10 -4.65137648e-09 -3.55998619e-09] [ 4.71825731e-09 2.79951090e-09 4.91676000e-09] [-4.71825731e-09 2.79951090e-09 -4.91676000e-09] [ 4.71825731e-09 2.79951090e-09 4.91676000e-09] [-4.71825731e-09 2.79951090e-09 -4.91676000e-09] [-4.71825731e-09 -2.79951090e-09 -4.91676000e-09] [ 4.71825731e-09 -2.79951090e-09 4.91676000e-09] [-4.71825731e-09 -2.79951090e-09 -4.91676000e-09] [ 4.71825731e-09 -2.79951090e-09 4.91676000e-09] [ 3.22522046e-10 4.44522820e-10 5.01748439e-09] [-3.22522046e-10 4.44522820e-10 -5.01748439e-09] [ 3.22522046e-10 4.44522820e-10 5.01748439e-09] [-3.22522046e-10 4.44522820e-10 -5.01748439e-09] [-3.22522046e-10 -4.44522820e-10 -5.01748439e-09] [ 3.22522046e-10 -4.44522820e-10 5.01748439e-09] [-3.22522046e-10 -4.44522820e-10 -5.01748439e-09] [ 3.22522046e-10 -4.44522820e-10 5.01748439e-09] [ 2.07090879e-09 -1.92355252e-10 6.98925103e-09] [-2.07090879e-09 -1.92355252e-10 -6.98925103e-09] [ 2.07090879e-09 -1.92355252e-10 6.98925103e-09] [-2.07090879e-09 -1.92355252e-10 -6.98925103e-09] [-2.07090879e-09 1.92355252e-10 -6.98925103e-09] [ 2.07090879e-09 1.92355252e-10 6.98925103e-09] [-2.07090879e-09 1.92355252e-10 -6.98925103e-09] [ 2.07090879e-09 1.92355252e-10 6.98925103e-09] [-1.90409882e-10 -3.55166329e-09 -1.68996894e-09] [ 1.90409882e-10 -3.55166329e-09 1.68996894e-09] [-1.90409882e-10 -3.55166329e-09 -1.68996894e-09] [ 1.90409882e-10 -3.55166329e-09 1.68996894e-09] [ 1.90409882e-10 3.55166329e-09 1.68996894e-09] [-1.90409882e-10 3.55166329e-09 -1.68996894e-09] [ 1.90409882e-10 3.55166329e-09 1.68996894e-09] [-1.90409882e-10 3.55166329e-09 -1.68996894e-09]] stress = [-1.47284476e-11 2.41481457e-11 -5.28108812e-12 -3.43253865e-31 -3.13126757e-11 -2.53623168e-31] energy per atom = -4.425989055926344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0