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_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_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 19:45:38 -737.098673 0.349349 BFGS: 1 19:45:39 -737.193088 0.249667 BFGS: 2 19:45:40 -737.315555 0.246231 BFGS: 3 19:45:40 -737.333296 0.245730 BFGS: 4 19:45:41 -737.410917 0.238010 BFGS: 5 19:45:41 -737.433569 0.234807 BFGS: 6 19:45:41 -737.479948 0.228563 BFGS: 7 19:45:42 -737.504461 0.226543 BFGS: 8 19:45:42 -737.527086 0.225781 BFGS: 9 19:45:42 -737.547220 0.224824 BFGS: 10 19:45:42 -737.570392 0.221845 BFGS: 11 19:45:44 -737.591846 0.216518 BFGS: 12 19:45:44 -737.614935 0.208525 BFGS: 13 19:45:47 -737.639272 0.199497 BFGS: 14 19:45:49 -737.664077 0.190698 BFGS: 15 19:45:50 -737.688347 0.182371 BFGS: 16 19:45:51 -737.710604 0.174590 BFGS: 17 19:45:52 -737.729842 0.167400 BFGS: 18 19:45:54 -737.746271 0.160835 BFGS: 19 19:45:55 -737.761476 0.154897 BFGS: 20 19:45:56 -737.777355 0.149500 BFGS: 21 19:45:58 -737.794776 0.144496 BFGS: 22 19:46:00 -737.813413 0.139739 BFGS: 23 19:46:02 -737.832010 0.135082 BFGS: 24 19:46:03 -737.848555 0.130295 BFGS: 25 19:46:06 -737.858898 0.127042 BFGS: 26 19:46:07 -737.868244 0.124023 BFGS: 27 19:46:09 -737.879701 0.119146 BFGS: 28 19:46:11 -737.891180 0.112626 BFGS: 29 19:46:13 -737.902723 0.104562 BFGS: 30 19:46:14 -737.912288 0.097322 BFGS: 31 19:46:16 -737.920416 0.091521 BFGS: 32 19:46:18 -737.927970 0.086622 BFGS: 33 19:46:19 -737.935404 0.081851 BFGS: 34 19:46:20 -737.942279 0.077055 BFGS: 35 19:46:22 -737.948194 0.072358 BFGS: 36 19:46:23 -737.953022 0.067957 BFGS: 37 19:46:24 -737.956742 0.064132 BFGS: 38 19:46:25 -737.959464 0.061111 BFGS: 39 19:46:26 -737.961619 0.058620 BFGS: 40 19:46:27 -737.963682 0.058340 BFGS: 41 19:46:28 -737.965960 0.060660 BFGS: 42 19:46:29 -737.968570 0.062622 BFGS: 43 19:46:29 -737.971388 0.064319 BFGS: 44 19:46:30 -737.973995 0.065878 BFGS: 45 19:46:31 -737.975962 0.067343 BFGS: 46 19:46:31 -737.977309 0.068667 BFGS: 47 19:46:32 -737.978453 0.069930 BFGS: 48 19:46:32 -737.979853 0.071380 BFGS: 49 19:46:33 -737.981755 0.073070 BFGS: 50 19:46:34 -737.984051 0.074726 BFGS: 51 19:46:37 -737.986242 0.075906 BFGS: 52 19:46:38 -737.987913 0.076477 BFGS: 53 19:46:40 -737.989118 0.076748 BFGS: 54 19:46:40 -737.990133 0.077032 BFGS: 55 19:46:42 -737.991188 0.077404 BFGS: 56 19:46:43 -737.992461 0.077716 BFGS: 57 19:46:44 -737.994115 0.077621 BFGS: 58 19:46:45 -737.996289 0.076621 BFGS: 59 19:46:46 -737.998879 0.074498 BFGS: 60 19:46:47 -738.001555 0.071767 BFGS: 61 19:46:47 -738.004285 0.068702 BFGS: 62 19:46:48 -738.006907 0.065475 BFGS: 63 19:46:49 -738.009289 0.062163 BFGS: 64 19:46:50 -738.011446 0.058785 BFGS: 65 19:46:50 -738.013552 0.055621 BFGS: 66 19:46:51 -738.016205 0.052073 BFGS: 67 19:46:52 -738.019095 0.053625 BFGS: 68 19:46:52 -738.021911 0.051515 BFGS: 69 19:46:53 -738.024365 0.042333 BFGS: 70 19:46:54 -738.026307 0.036912 BFGS: 71 19:46:54 -738.027763 0.032905 BFGS: 72 19:46:56 -738.028757 0.030467 BFGS: 73 19:46:57 -738.030090 0.027864 BFGS: 74 19:46:59 -738.031453 0.033167 BFGS: 75 19:47:00 -738.033060 0.035442 BFGS: 76 19:47:01 -738.034758 0.028196 BFGS: 77 19:47:02 -738.036482 0.029916 BFGS: 78 19:47:03 -738.037979 0.027985 BFGS: 79 19:47:04 -738.039077 0.022576 BFGS: 80 19:47:05 -738.039767 0.019605 BFGS: 81 19:47:06 -738.040179 0.014679 BFGS: 82 19:47:07 -738.040438 0.013113 BFGS: 83 19:47:07 -738.040630 0.014212 BFGS: 84 19:47:08 -738.040803 0.013362 BFGS: 85 19:47:09 -738.040989 0.011779 BFGS: 86 19:47:09 -738.041205 0.012740 BFGS: 87 19:47:09 -738.041436 0.015600 BFGS: 88 19:47:09 -738.041642 0.013884 BFGS: 89 19:47:11 -738.041788 0.008986 BFGS: 90 19:47:11 -738.041880 0.007017 BFGS: 91 19:47:12 -738.041937 0.005642 BFGS: 92 19:47:13 -738.041975 0.005207 BFGS: 93 19:47:13 -738.042004 0.005358 BFGS: 94 19:47:14 -738.042029 0.005459 BFGS: 95 19:47:15 -738.042050 0.005477 BFGS: 96 19:47:15 -738.042066 0.005416 BFGS: 97 19:47:16 -738.042080 0.005320 BFGS: 98 19:47:17 -738.042092 0.005222 BFGS: 99 19:47:17 -738.042103 0.005138 BFGS: 100 19:47:19 -738.042113 0.005084 BFGS: 101 19:47:20 -738.042120 0.005060 BFGS: 102 19:47:21 -738.042127 0.005044 BFGS: 103 19:47:22 -738.042135 0.005013 BFGS: 104 19:47:23 -738.042147 0.004942 BFGS: 105 19:47:23 -738.042164 0.004812 BFGS: 106 19:47:25 -738.042184 0.004637 BFGS: 107 19:47:25 -738.042199 0.004490 BFGS: 108 19:47:26 -738.042208 0.004413 BFGS: 109 19:47:27 -738.042214 0.004366 BFGS: 110 19:47:29 -738.042221 0.004293 BFGS: 111 19:47:29 -738.042233 0.004151 BFGS: 112 19:47:30 -738.042252 0.003936 BFGS: 113 19:47:30 -738.042277 0.004092 BFGS: 114 19:47:31 -738.042307 0.004207 BFGS: 115 19:47:32 -738.042337 0.003671 BFGS: 116 19:47:34 -738.042365 0.004214 BFGS: 117 19:47:36 -738.042393 0.004314 BFGS: 118 19:47:37 -738.042424 0.004068 BFGS: 119 19:47:38 -738.042459 0.004185 BFGS: 120 19:47:39 -738.042496 0.004280 BFGS: 121 19:47:40 -738.042532 0.003744 BFGS: 122 19:47:42 -738.042563 0.003957 BFGS: 123 19:47:43 -738.042588 0.003719 BFGS: 124 19:47:44 -738.042606 0.002990 BFGS: 125 19:47:45 -738.042617 0.002111 BFGS: 126 19:47:46 -738.042624 0.001584 BFGS: 127 19:47:47 -738.042628 0.001301 BFGS: 128 19:47:47 -738.042632 0.001410 BFGS: 129 19:47:49 -738.042635 0.001265 BFGS: 130 19:47:50 -738.042638 0.001305 BFGS: 131 19:47:51 -738.042641 0.001565 BFGS: 132 19:47:52 -738.042645 0.001636 BFGS: 133 19:47:54 -738.042650 0.001671 BFGS: 134 19:47:55 -738.042653 0.001139 BFGS: 135 19:47:55 -738.042654 0.000720 BFGS: 136 19:47:57 -738.042655 0.000526 BFGS: 137 19:47:59 -738.042655 0.000501 BFGS: 138 19:47:59 -738.042656 0.000595 BFGS: 139 19:48:00 -738.042656 0.000580 BFGS: 140 19:48:00 -738.042657 0.000473 BFGS: 141 19:48:01 -738.042657 0.000382 BFGS: 142 19:48:02 -738.042657 0.000279 BFGS: 143 19:48:03 -738.042657 0.000148 BFGS: 144 19:48:04 -738.042657 0.000112 BFGS: 145 19:48:05 -738.042657 0.000149 BFGS: 146 19:48:06 -738.042657 0.000164 BFGS: 147 19:48:07 -738.042657 0.000144 BFGS: 148 19:48:07 -738.042657 0.000110 BFGS: 149 19:48:08 -738.042657 0.000093 BFGS: 150 19:48:09 -738.042657 0.000054 BFGS: 151 19:48:09 -738.042657 0.000046 BFGS: 152 19:48:10 -738.042657 0.000056 BFGS: 153 19:48:10 -738.042657 0.000061 BFGS: 154 19:48:11 -738.042658 0.000064 BFGS: 155 19:48:12 -738.042658 0.000057 BFGS: 156 19:48:12 -738.042658 0.000038 BFGS: 157 19:48:13 -738.042658 0.000033 BFGS: 158 19:48:13 -738.042658 0.000027 BFGS: 159 19:48:14 -738.042658 0.000032 BFGS: 160 19:48:14 -738.042658 0.000044 BFGS: 161 19:48:15 -738.042658 0.000053 BFGS: 162 19:48:16 -738.042658 0.000049 BFGS: 163 19:48:17 -738.042658 0.000041 BFGS: 164 19:48:17 -738.042658 0.000024 BFGS: 165 19:48:18 -738.042658 0.000019 BFGS: 166 19:48:18 -738.042658 0.000016 BFGS: 167 19:48:18 -738.042658 0.000017 BFGS: 168 19:48:19 -738.042658 0.000019 BFGS: 169 19:48:20 -738.042658 0.000013 BFGS: 170 19:48:20 -738.042658 0.000009 BFGS: 171 19:48:21 -738.042658 0.000005 BFGS: 172 19:48:22 -738.042658 0.000003 BFGS: 173 19:48:23 -738.042658 0.000003 BFGS: 174 19:48:24 -738.042658 0.000004 BFGS: 175 19:48:25 -738.042658 0.000003 BFGS: 176 19:48:26 -738.042658 0.000003 BFGS: 177 19:48:27 -738.042658 0.000002 BFGS: 178 19:48:28 -738.042658 0.000001 BFGS: 179 19:48:29 -738.042658 0.000001 BFGS: 180 19:48:30 -738.042658 0.000001 BFGS: 181 19:48:31 -738.042658 0.000001 BFGS: 182 19:48:31 -738.042658 0.000001 BFGS: 183 19:48:32 -738.042658 0.000001 BFGS: 184 19:48:34 -738.042658 0.000001 BFGS: 185 19:48:35 -738.042658 0.000001 BFGS: 186 19:48:36 -738.042658 0.000001 BFGS: 187 19:48:36 -738.042658 0.000001 BFGS: 188 19:48:37 -738.042658 0.000001 BFGS: 189 19:48:38 -738.042658 0.000001 BFGS: 190 19:48:38 -738.042658 0.000001 BFGS: 191 19:48:39 -738.042658 0.000001 BFGS: 192 19:48:40 -738.042658 0.000001 BFGS: 193 19:48:41 -738.042658 0.000001 BFGS: 194 19:48:41 -738.042658 0.000001 BFGS: 195 19:48:42 -738.042658 0.000001 BFGS: 196 19:48:42 -738.042658 0.000001 BFGS: 197 19:48:43 -738.042658 0.000001 BFGS: 198 19:48:44 -738.042658 0.000001 BFGS: 199 19:48:45 -738.042658 0.000001 BFGS: 200 19:48:45 -738.042658 0.000001 BFGS: 201 19:48:46 -738.042658 0.000001 BFGS: 202 19:48:47 -738.042658 0.000001 BFGS: 203 19:48:48 -738.042658 0.000001 BFGS: 204 19:48:49 -738.042658 0.000001 BFGS: 205 19:48:49 -738.042658 0.000001 BFGS: 206 19:48:51 -738.042658 0.000001 BFGS: 207 19:48:52 -738.042658 0.000001 BFGS: 208 19:48:53 -738.042658 0.000001 BFGS: 209 19:48:54 -738.042658 0.000001 BFGS: 210 19:48:54 -738.042658 0.000001 BFGS: 211 19:48:55 -738.042658 0.000001 BFGS: 212 19:48:55 -738.042658 0.000001 BFGS: 213 19:48:56 -738.042658 0.000001 BFGS: 214 19:48:57 -738.042658 0.000001 BFGS: 215 19:48:58 -738.042658 0.000001 BFGS: 216 19:48:59 -738.042658 0.000001 BFGS: 217 19:49:02 -738.042658 0.000001 BFGS: 218 19:49:03 -738.042658 0.000001 BFGS: 219 19:49:04 -738.042658 0.000001 BFGS: 220 19:49:05 -738.042658 0.000001 BFGS: 221 19:49:05 -738.042658 0.000001 BFGS: 222 19:49:06 -738.042658 0.000001 BFGS: 223 19:49:07 -738.042658 0.000001 BFGS: 224 19:49:08 -738.042658 0.000001 BFGS: 225 19:49:09 -738.042658 0.000001 BFGS: 226 19:49:09 -738.042658 0.000001 BFGS: 227 19:49:11 -738.042658 0.000001 BFGS: 228 19:49:11 -738.042658 0.000001 BFGS: 229 19:49:12 -738.042658 0.000001 BFGS: 230 19:49:13 -738.042658 0.000001 BFGS: 231 19:49:14 -738.042658 0.000001 BFGS: 232 19:49:14 -738.042658 0.000001 BFGS: 233 19:49:15 -738.042658 0.000001 BFGS: 234 19:49:15 -738.042658 0.000001 BFGS: 235 19:49:16 -738.042658 0.000001 BFGS: 236 19:49:16 -738.042658 0.000001 BFGS: 237 19:49:17 -738.042658 0.000001 BFGS: 238 19:49:17 -738.042658 0.000001 BFGS: 239 19:49:17 -738.042658 0.000001 BFGS: 240 19:49:18 -738.042658 0.000001 BFGS: 241 19:49:19 -738.042658 0.000001 BFGS: 242 19:49:19 -738.042658 0.000001 BFGS: 243 19:49:19 -738.042658 0.000001 BFGS: 244 19:49:20 -738.042658 0.000001 BFGS: 245 19:49:21 -738.042658 0.000001 BFGS: 246 19:49:21 -738.042658 0.000001 BFGS: 247 19:49:22 -738.042658 0.000001 BFGS: 248 19:49:22 -738.042658 0.000001 BFGS: 249 19:49:23 -738.042658 0.000001 BFGS: 250 19:49:23 -738.042658 0.000001 BFGS: 251 19:49:23 -738.042658 0.000001 BFGS: 252 19:49:24 -738.042658 0.000001 BFGS: 253 19:49:25 -738.042658 0.000001 BFGS: 254 19:49:25 -738.042658 0.000001 BFGS: 255 19:49:26 -738.042658 0.000001 BFGS: 256 19:49:26 -738.042658 0.000001 BFGS: 257 19:49:27 -738.042658 0.000001 BFGS: 258 19:49:27 -738.042658 0.000001 BFGS: 259 19:49:28 -738.042658 0.000001 BFGS: 260 19:49:28 -738.042658 0.000001 BFGS: 261 19:49:29 -738.042658 0.000001 BFGS: 262 19:49:29 -738.042658 0.000001 BFGS: 263 19:49:30 -738.042658 0.000001 BFGS: 264 19:49:30 -738.042658 0.000001 BFGS: 265 19:49:31 -738.042658 0.000001 BFGS: 266 19:49:31 -738.042658 0.000001 BFGS: 267 19:49:31 -738.042658 0.000001 BFGS: 268 19:49:32 -738.042658 0.000001 BFGS: 269 19:49:32 -738.042658 0.000001 BFGS: 270 19:49:33 -738.042658 0.000001 BFGS: 271 19:49:33 -738.042658 0.000001 BFGS: 272 19:49:34 -738.042658 0.000001 BFGS: 273 19:49:35 -738.042658 0.000001 BFGS: 274 19:49:36 -738.042658 0.000001 BFGS: 275 19:49:37 -738.042658 0.000001 BFGS: 276 19:49:38 -738.042658 0.000001 BFGS: 277 19:49:39 -738.042658 0.000001 BFGS: 278 19:49:39 -738.042658 0.000001 BFGS: 279 19:49:40 -738.042658 0.000001 BFGS: 280 19:49:41 -738.042658 0.000001 BFGS: 281 19:49:42 -738.042658 0.000001 BFGS: 282 19:49:43 -738.042658 0.000001 BFGS: 283 19:49:44 -738.042658 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7846 20:54:31 -738.042658 0.000000 BFGS: 7847 20:54:31 -738.042658 0.000000 BFGS: 7848 20:54:31 -738.042658 0.000000 BFGS: 7849 20:54:31 -738.042658 0.000000 BFGS: 7850 20:54:31 -738.042658 0.000000 BFGS: 7851 20:54:31 -738.042658 0.000000 Minimization converged after 7851 steps. Maximum force component: 2.0433596134572547e-10 eV/Angstrom Maximum stress component: 4.095425854523535e-10 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. 0.50124601 0.25 ] [0.5 0.00124601 0.25 ] [0. 0.49875399 0.75 ] [0.5 0.99875399 0.75 ] [0.31396614 0.95774823 0.60872999] [0.68603386 0.95774823 0.89127001] [0.81396614 0.45774823 0.60872999] [0.18603386 0.45774823 0.89127001] [0.68603386 0.04225177 0.39127001] [0.31396614 0.04225177 0.10872999] [0.18603386 0.54225177 0.39127001] [0.81396614 0.54225177 0.10872999] [0.14680507 0.06556948 0.79408732] [0.85319493 0.06556948 0.70591268] [0.64680507 0.56556948 0.79408732] [0.35319493 0.56556948 0.70591268] [0.85319493 0.93443052 0.20591268] [0.14680507 0.93443052 0.29408732] [0.35319493 0.43443052 0.20591268] [0.64680507 0.43443052 0.29408732] [0.14748707 0.9324556 0.66742123] [0.85251293 0.9324556 0.83257877] [0.64748707 0.4324556 0.66742123] [0.35251293 0.4324556 0.83257877] [0.85251293 0.0675444 0.33257877] [0.14748707 0.0675444 0.16742123] [0.35251293 0.5675444 0.33257877] [0.64748707 0.5675444 0.16742123] [0.0916531 0.95803457 0.49047195] [0.9083469 0.95803457 0.00952805] [0.5916531 0.45803457 0.49047195] [0.4083469 0.45803457 0.00952805] [0.9083469 0.04196543 0.50952805] [0.0916531 0.04196543 0.99047195] [0.4083469 0.54196543 0.50952805] [0.5916531 0.54196543 0.99047195] [0.60653934 0.31729906 0.79833558] [0.39346066 0.31729906 0.70166442] [0.10653934 0.81729906 0.79833558] [0.89346066 0.81729906 0.70166442] [0.39346066 0.68270094 0.20166442] [0.60653934 0.68270094 0.29833558] [0.89346066 0.18270094 0.20166442] [0.10653934 0.18270094 0.29833558] [0.53971851 0.24620258 0.68037319] [0.46028149 0.24620258 0.81962681] [0.03971851 0.74620258 0.68037319] [0.96028149 0.74620258 0.81962681] [0.46028149 0.75379742 0.31962681] [0.53971851 0.75379742 0.18037319] [0.96028149 0.25379742 0.31962681] [0.03971851 0.25379742 0.18037319] [0.77221642 0.12645578 0.64430122] [0.22778358 0.12645578 0.85569878] [0.27221642 0.62645578 0.64430122] [0.72778358 0.62645578 0.85569878] [0.22778358 0.87354422 0.35569878] [0.77221642 0.87354422 0.14430122] [0.72778358 0.37354422 0.35569878] [0.27221642 0.37354422 0.14430122] [0.25480642 0.76670913 0.74942321] [0.74519358 0.76670913 0.75057679] [0.75480642 0.26670913 0.74942321] [0.24519358 0.26670913 0.75057679] [0.74519358 0.23329087 0.25057679] [0.25480642 0.23329087 0.24942321] [0.24519358 0.73329087 0.25057679] [0.75480642 0.73329087 0.24942321] [0.67421603 0.22453724 0.87007786] [0.32578397 0.22453724 0.62992214] [0.17421603 0.72453724 0.87007786] [0.82578397 0.72453724 0.62992214] [0.32578397 0.77546276 0.12992214] [0.67421603 0.77546276 0.37007786] [0.82578397 0.27546276 0.12992214] [0.17421603 0.27546276 0.37007786] [0.69128892 0.08795847 0.76115879] [0.30871108 0.08795847 0.73884121] [0.19128892 0.58795847 0.76115879] [0.80871108 0.58795847 0.73884121] [0.30871108 0.91204153 0.23884121] [0.69128892 0.91204153 0.26115879] [0.80871108 0.41204153 0.23884121] [0.19128892 0.41204153 0.26115879] [0.551417 0.09612198 0.60010348] [0.448583 0.09612198 0.89989652] [0.051417 0.59612198 0.60010348] [0.948583 0.59612198 0.89989652] [0.448583 0.90387802 0.39989652] [0.551417 0.90387802 0.10010348] [0.948583 0.40387802 0.39989652] [0.051417 0.40387802 0.10010348] [0.23356983 0.88008573 0.59358146] [0.76643017 0.88008573 0.90641854] [0.73356983 0.38008573 0.59358146] [0.26643017 0.38008573 0.90641854] [0.76643017 0.11991427 0.40641854] [0.23356983 0.11991427 0.09358146] [0.26643017 0.61991427 0.40641854] [0.73356983 0.61991427 0.09358146] [0.53799674 0.74229076 0.80787153] [0.46200326 0.74229076 0.69212847] [0.03799674 0.24229076 0.80787153] [0.96200326 0.24229076 0.69212847] [0.46200326 0.25770924 0.19212847] [0.53799674 0.25770924 0.30787153] [0.96200326 0.75770924 0.19212847] [0.03799674 0.75770924 0.30787153] [0.47514001 0.65410761 0.49796377] [0.52485999 0.65410761 0.00203623] [0.97514001 0.15410761 0.49796377] [0.02485999 0.15410761 0.00203623] [0.52485999 0.34589239 0.50203623] [0.47514001 0.34589239 0.99796377] [0.02485999 0.84589239 0.50203623] [0.97514001 0.84589239 0.99796377] [0.60632047 0.67617119 0.67190124] [0.39367953 0.67617119 0.82809876] [0.10632047 0.17617119 0.67190124] [0.89367953 0.17617119 0.82809876] [0.39367953 0.32382881 0.32809876] [0.60632047 0.32382881 0.17190124] [0.89367953 0.82382881 0.32809876] [0.10632047 0.82382881 0.17190124] [0.56587288 0.61092275 0.48903145] [0.43412712 0.61092275 0.01096855] [0.06587288 0.11092275 0.48903145] [0.93412712 0.11092275 0.01096855] [0.43412712 0.38907725 0.51096855] [0.56587288 0.38907725 0.98903145] [0.93412712 0.88907725 0.51096855] [0.06587288 0.88907725 0.98903145] [0.44710739 0.89297866 0.63992602] [0.55289261 0.89297866 0.86007398] [0.94710739 0.39297866 0.63992602] [0.05289261 0.39297866 0.86007398] [0.55289261 0.10702134 0.36007398] [0.44710739 0.10702134 0.13992602] [0.05289261 0.60702134 0.36007398] [0.94710739 0.60702134 0.13992602] [0.67390982 0.77923386 0.60876041] [0.32609018 0.77923386 0.89123959] [0.17390982 0.27923386 0.60876041] [0.82609018 0.27923386 0.89123959] [0.32609018 0.22076614 0.39123959] [0.67390982 0.22076614 0.10876041] [0.82609018 0.72076614 0.39123959] [0.17390982 0.72076614 0.10876041] [0.633721 0.9013129 0.72483402] [0.366279 0.9013129 0.77516598] [0.133721 0.4013129 0.72483402] [0.866279 0.4013129 0.77516598] [0.366279 0.0986871 0.27516598] [0.633721 0.0986871 0.22483402] [0.866279 0.5986871 0.27516598] [0.133721 0.5986871 0.22483402] [0.63673509 0.03456009 0.60003128] [0.36326491 0.03456009 0.89996872] [0.13673509 0.53456009 0.60003128] [0.86326491 0.53456009 0.89996872] [0.36326491 0.96543991 0.39996872] [0.63673509 0.96543991 0.10003128] [0.86326491 0.46543991 0.39996872] [0.13673509 0.46543991 0.10003128]] cellpar = Cell([[25.301060688130715, 2.214908803727597e-20, -0.025073477334238953], [1.0670361821284089e-20, 14.979985849752689, 2.600245468353608e-18], [0.732072653332749, 1.6867519190247748e-18, 9.914818921919366]]) forces = [[-7.96142012e-29 -9.38953949e-11 -1.23086606e-29] [-7.96142012e-29 -9.38953949e-11 -1.23086606e-29] [ 7.99029530e-29 9.38953949e-11 1.62193671e-29] [ 7.99029530e-29 9.38953949e-11 1.62193671e-29] [ 8.56218039e-11 -1.14578579e-11 1.37544887e-10] [-8.56218039e-11 -1.14578579e-11 -1.37544887e-10] [ 8.56218039e-11 -1.14578579e-11 1.37544887e-10] [-8.56218039e-11 -1.14578579e-11 -1.37544887e-10] [-8.56218039e-11 1.14578579e-11 -1.37544887e-10] [ 8.56218039e-11 1.14578579e-11 1.37544887e-10] [-8.56218039e-11 1.14578579e-11 -1.37544887e-10] [ 8.56218039e-11 1.14578579e-11 1.37544887e-10] [ 7.79786781e-11 -6.80306987e-11 1.81615783e-11] [-7.79786781e-11 -6.80306987e-11 -1.81615783e-11] [ 7.79786781e-11 -6.80306987e-11 1.81615783e-11] [-7.79786781e-11 -6.80306987e-11 -1.81615783e-11] [-7.79786781e-11 6.80306987e-11 -1.81615783e-11] [ 7.79786781e-11 6.80306987e-11 1.81615783e-11] [-7.79786781e-11 6.80306987e-11 -1.81615783e-11] [ 7.79786781e-11 6.80306987e-11 1.81615783e-11] [-4.44747067e-11 6.82950929e-11 8.90152266e-11] [ 4.44747067e-11 6.82950929e-11 -8.90152266e-11] [-4.44747067e-11 6.82950929e-11 8.90152266e-11] [ 4.44747067e-11 6.82950929e-11 -8.90152266e-11] [ 4.44747067e-11 -6.82950929e-11 -8.90152266e-11] [-4.44747067e-11 -6.82950929e-11 8.90152266e-11] [ 4.44747067e-11 -6.82950929e-11 -8.90152266e-11] [-4.44747067e-11 -6.82950929e-11 8.90152266e-11] [ 7.86224115e-12 6.98443388e-11 5.52474058e-11] [-7.86224115e-12 6.98443388e-11 -5.52474058e-11] [ 7.86224115e-12 6.98443388e-11 5.52474058e-11] [-7.86224115e-12 6.98443388e-11 -5.52474058e-11] [-7.86224115e-12 -6.98443388e-11 -5.52474058e-11] [ 7.86224115e-12 -6.98443388e-11 5.52474058e-11] [-7.86224115e-12 -6.98443388e-11 -5.52474058e-11] [ 7.86224115e-12 -6.98443388e-11 5.52474058e-11] [-3.02179892e-11 9.15206895e-11 -6.30112140e-11] [ 3.02179892e-11 9.15206895e-11 6.30112140e-11] [-3.02179892e-11 9.15206895e-11 -6.30112140e-11] [ 3.02179892e-11 9.15206895e-11 6.30112140e-11] [ 3.02179892e-11 -9.15206895e-11 6.30112140e-11] [-3.02179892e-11 -9.15206895e-11 -6.30112140e-11] [ 3.02179892e-11 -9.15206895e-11 6.30112140e-11] [-3.02179892e-11 -9.15206895e-11 -6.30112140e-11] [ 1.04770357e-10 1.86426543e-11 3.52672516e-11] [-1.04770357e-10 1.86426543e-11 -3.52672516e-11] [ 1.04770357e-10 1.86426543e-11 3.52672516e-11] [-1.04770357e-10 1.86426543e-11 -3.52672516e-11] [-1.04770357e-10 -1.86426543e-11 -3.52672516e-11] [ 1.04770357e-10 -1.86426543e-11 3.52672516e-11] [-1.04770357e-10 -1.86426543e-11 -3.52672516e-11] [ 1.04770357e-10 -1.86426543e-11 3.52672516e-11] [ 1.52753564e-12 6.34212938e-11 -3.31575559e-11] [-1.52753564e-12 6.34212938e-11 3.31575559e-11] [ 1.52753564e-12 6.34212938e-11 -3.31575559e-11] [-1.52753564e-12 6.34212938e-11 3.31575559e-11] [-1.52753564e-12 -6.34212938e-11 3.31575559e-11] [ 1.52753564e-12 -6.34212938e-11 -3.31575559e-11] [-1.52753564e-12 -6.34212938e-11 3.31575559e-11] [ 1.52753564e-12 -6.34212938e-11 -3.31575559e-11] [ 9.79672829e-11 -5.66308772e-11 -2.85545907e-11] [-9.79672829e-11 -5.66308772e-11 2.85545907e-11] [ 9.79672829e-11 -5.66308772e-11 -2.85545907e-11] [-9.79672829e-11 -5.66308772e-11 2.85545907e-11] [-9.79672829e-11 5.66308772e-11 2.85545907e-11] [ 9.79672829e-11 5.66308772e-11 -2.85545907e-11] [-9.79672829e-11 5.66308772e-11 2.85545907e-11] [ 9.79672829e-11 5.66308772e-11 -2.85545907e-11] [ 1.15463440e-10 -1.20497152e-10 3.10882406e-11] [-1.15463440e-10 -1.20497152e-10 -3.10882406e-11] [ 1.15463440e-10 -1.20497152e-10 3.10882406e-11] [-1.15463440e-10 -1.20497152e-10 -3.10882406e-11] [-1.15463440e-10 1.20497152e-10 -3.10882406e-11] [ 1.15463440e-10 1.20497152e-10 3.10882406e-11] [-1.15463440e-10 1.20497152e-10 -3.10882406e-11] [ 1.15463440e-10 1.20497152e-10 3.10882406e-11] [-4.71343534e-11 -6.31653753e-11 7.06535340e-12] [ 4.71343534e-11 -6.31653753e-11 -7.06535340e-12] [-4.71343534e-11 -6.31653753e-11 7.06535340e-12] [ 4.71343534e-11 -6.31653753e-11 -7.06535340e-12] [ 4.71343534e-11 6.31653753e-11 -7.06535340e-12] [-4.71343534e-11 6.31653753e-11 7.06535340e-12] [ 4.71343534e-11 6.31653753e-11 -7.06535340e-12] [-4.71343534e-11 6.31653753e-11 7.06535340e-12] [ 2.15026555e-12 1.16383083e-10 2.90659195e-12] [-2.15026555e-12 1.16383083e-10 -2.90659195e-12] [ 2.15026555e-12 1.16383083e-10 2.90659195e-12] [-2.15026555e-12 1.16383083e-10 -2.90659195e-12] [-2.15026555e-12 -1.16383083e-10 -2.90659195e-12] [ 2.15026555e-12 -1.16383083e-10 2.90659195e-12] [-2.15026555e-12 -1.16383083e-10 -2.90659195e-12] [ 2.15026555e-12 -1.16383083e-10 2.90659195e-12] [ 1.56343579e-10 -4.65387451e-11 1.21499099e-11] [-1.56343579e-10 -4.65387451e-11 -1.21499099e-11] [ 1.56343579e-10 -4.65387451e-11 1.21499099e-11] [-1.56343579e-10 -4.65387451e-11 -1.21499099e-11] [-1.56343579e-10 4.65387451e-11 -1.21499099e-11] [ 1.56343579e-10 4.65387451e-11 1.21499099e-11] [-1.56343579e-10 4.65387451e-11 -1.21499099e-11] [ 1.56343579e-10 4.65387451e-11 1.21499099e-11] [ 7.98542833e-11 9.93978587e-11 -4.13881410e-13] [-7.98542833e-11 9.93978587e-11 4.13881410e-13] [ 7.98542833e-11 9.93978587e-11 -4.13881410e-13] [-7.98542833e-11 9.93978587e-11 4.13881410e-13] [-7.98542833e-11 -9.93978587e-11 4.13881410e-13] [ 7.98542833e-11 -9.93978587e-11 -4.13881410e-13] [-7.98542833e-11 -9.93978587e-11 4.13881410e-13] [ 7.98542833e-11 -9.93978587e-11 -4.13881410e-13] [-7.00452959e-13 1.19312439e-10 7.34211527e-11] [ 7.00452959e-13 1.19312439e-10 -7.34211527e-11] [-7.00452959e-13 1.19312439e-10 7.34211527e-11] [ 7.00452959e-13 1.19312439e-10 -7.34211527e-11] [ 7.00452959e-13 -1.19312439e-10 -7.34211527e-11] [-7.00452959e-13 -1.19312439e-10 7.34211527e-11] [ 7.00452959e-13 -1.19312439e-10 -7.34211527e-11] [-7.00452959e-13 -1.19312439e-10 7.34211527e-11] [-7.78621626e-11 -8.55940427e-12 2.52738275e-11] [ 7.78621626e-11 -8.55940427e-12 -2.52738275e-11] [-7.78621626e-11 -8.55940427e-12 2.52738275e-11] [ 7.78621626e-11 -8.55940427e-12 -2.52738275e-11] [ 7.78621626e-11 8.55940427e-12 -2.52738275e-11] [-7.78621626e-11 8.55940427e-12 2.52738275e-11] [ 7.78621626e-11 8.55940427e-12 -2.52738275e-11] [-7.78621626e-11 8.55940427e-12 2.52738275e-11] [ 2.97474305e-11 -8.21660934e-11 -6.28878265e-11] [-2.97474305e-11 -8.21660934e-11 6.28878265e-11] [ 2.97474305e-11 -8.21660934e-11 -6.28878265e-11] [-2.97474305e-11 -8.21660934e-11 6.28878265e-11] [-2.97474305e-11 8.21660934e-11 6.28878265e-11] [ 2.97474305e-11 8.21660934e-11 -6.28878265e-11] [-2.97474305e-11 8.21660934e-11 6.28878265e-11] [ 2.97474305e-11 8.21660934e-11 -6.28878265e-11] [ 1.12278683e-10 5.69434376e-11 -7.33378103e-11] [-1.12278683e-10 5.69434376e-11 7.33378103e-11] [ 1.12278683e-10 5.69434376e-11 -7.33378103e-11] [-1.12278683e-10 5.69434376e-11 7.33378103e-11] [-1.12278683e-10 -5.69434376e-11 7.33378103e-11] [ 1.12278683e-10 -5.69434376e-11 -7.33378103e-11] [-1.12278683e-10 -5.69434376e-11 7.33378103e-11] [ 1.12278683e-10 -5.69434376e-11 -7.33378103e-11] [-5.32251450e-11 -2.25410595e-11 -1.48514933e-10] [ 5.32251450e-11 -2.25410595e-11 1.48514933e-10] [-5.32251450e-11 -2.25410595e-11 -1.48514933e-10] [ 5.32251450e-11 -2.25410595e-11 1.48514933e-10] [ 5.32251450e-11 2.25410595e-11 1.48514933e-10] [-5.32251450e-11 2.25410595e-11 -1.48514933e-10] [ 5.32251450e-11 2.25410595e-11 1.48514933e-10] [-5.32251450e-11 2.25410595e-11 -1.48514933e-10] [-4.93626476e-11 -2.97825070e-11 -1.47677516e-10] [ 4.93626476e-11 -2.97825070e-11 1.47677516e-10] [-4.93626476e-11 -2.97825070e-11 -1.47677516e-10] [ 4.93626476e-11 -2.97825070e-11 1.47677516e-10] [ 4.93626476e-11 2.97825070e-11 1.47677516e-10] [-4.93626476e-11 2.97825070e-11 -1.47677516e-10] [ 4.93626476e-11 2.97825070e-11 1.47677516e-10] [-4.93626476e-11 2.97825070e-11 -1.47677516e-10] [-7.37349553e-11 -2.04335961e-10 -8.20509429e-11] [ 7.37349553e-11 -2.04335961e-10 8.20509429e-11] [-7.37349553e-11 -2.04335961e-10 -8.20509429e-11] [ 7.37349553e-11 -2.04335961e-10 8.20509429e-11] [ 7.37349553e-11 2.04335961e-10 8.20509429e-11] [-7.37349553e-11 2.04335961e-10 -8.20509429e-11] [ 7.37349553e-11 2.04335961e-10 8.20509429e-11] [-7.37349553e-11 2.04335961e-10 -8.20509429e-11]] stress = [ 4.09542585e-10 -2.79000784e-10 -1.21146187e-10 -9.67559725e-32 1.40010535e-10 -3.61820595e-31] energy per atom = -4.50026010692821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0