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: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== 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 16:19:22 -748.376220 1.968793 BFGS: 1 16:19:23 -748.895812 0.410011 BFGS: 2 16:19:24 -749.010798 0.296648 BFGS: 3 16:19:26 -749.168242 0.289998 BFGS: 4 16:19:27 -749.223649 0.293253 BFGS: 5 16:19:29 -749.314344 0.298070 BFGS: 6 16:19:30 -749.361738 0.300712 BFGS: 7 16:19:31 -749.402562 0.302259 BFGS: 8 16:19:33 -749.430896 0.300015 BFGS: 9 16:19:35 -749.473573 0.295816 BFGS: 10 16:19:37 -749.526676 0.289728 BFGS: 11 16:19:39 -749.575495 0.283152 BFGS: 12 16:19:40 -749.622466 0.275682 BFGS: 13 16:19:42 -749.667190 0.267233 BFGS: 14 16:19:43 -749.708927 0.257954 BFGS: 15 16:19:44 -749.747348 0.248137 BFGS: 16 16:19:46 -749.782705 0.238127 BFGS: 17 16:19:48 -749.815664 0.228250 BFGS: 18 16:19:50 -749.846999 0.218753 BFGS: 19 16:19:51 -749.877343 0.209787 BFGS: 20 16:19:52 -749.907100 0.201420 BFGS: 21 16:19:54 -749.936467 0.193663 BFGS: 22 16:19:55 -749.965499 0.186493 BFGS: 23 16:19:56 -749.994179 0.179866 BFGS: 24 16:19:58 -750.022461 0.173731 BFGS: 25 16:19:59 -750.050309 0.168033 BFGS: 26 16:20:01 -750.077707 0.162720 BFGS: 27 16:20:02 -750.104668 0.157740 BFGS: 28 16:20:03 -750.131226 0.153050 BFGS: 29 16:20:04 -750.157435 0.148607 BFGS: 30 16:20:05 -750.183356 0.144376 BFGS: 31 16:20:06 -750.209054 0.149148 BFGS: 32 16:20:08 -750.234587 0.161218 BFGS: 33 16:20:09 -750.260006 0.172571 BFGS: 34 16:20:10 -750.285352 0.182775 BFGS: 35 16:20:12 -750.310654 0.191509 BFGS: 36 16:20:13 -750.335925 0.198525 BFGS: 37 16:20:14 -750.361168 0.203615 BFGS: 38 16:20:16 -750.386372 0.206602 BFGS: 39 16:20:17 -750.411512 0.207321 BFGS: 40 16:20:19 -750.436548 0.205622 BFGS: 41 16:20:21 -750.461429 0.201363 BFGS: 42 16:20:22 -750.486089 0.194419 BFGS: 43 16:20:24 -750.510450 0.184697 BFGS: 44 16:20:25 -750.534425 0.172165 BFGS: 45 16:20:26 -750.557919 0.156908 BFGS: 46 16:20:27 -750.580838 0.139244 BFGS: 47 16:20:28 -750.603102 0.119979 BFGS: 48 16:20:29 -750.624661 0.117834 BFGS: 49 16:20:31 -750.645529 0.114595 BFGS: 50 16:20:32 -750.665834 0.107670 BFGS: 51 16:20:33 -750.686023 0.102480 BFGS: 52 16:20:35 -750.705247 0.114925 BFGS: 53 16:20:36 -750.724739 0.130744 BFGS: 54 16:20:37 -750.745407 0.143069 BFGS: 55 16:20:39 -750.769311 0.139582 BFGS: 56 16:20:40 -750.791986 0.118368 BFGS: 57 16:20:41 -750.821403 0.125474 BFGS: 58 16:20:42 -750.837031 0.112244 BFGS: 59 16:20:42 -750.851969 0.118968 BFGS: 60 16:20:42 -750.872130 0.107827 BFGS: 61 16:20:43 -750.887820 0.116924 BFGS: 62 16:20:43 -750.903361 0.130143 BFGS: 63 16:20:44 -750.920396 0.137446 BFGS: 64 16:20:44 -750.939839 0.137870 BFGS: 65 16:20:44 -750.962287 0.130270 BFGS: 66 16:20:45 -750.988214 0.113232 BFGS: 67 16:20:45 -751.018136 0.105890 BFGS: 68 16:20:45 -751.048226 0.094059 BFGS: 69 16:20:46 -751.066414 0.087669 BFGS: 70 16:20:47 -751.087846 0.118310 BFGS: 71 16:20:48 -751.097942 0.102068 BFGS: 72 16:20:49 -751.109317 0.055046 BFGS: 73 16:20:50 -751.117183 0.065329 BFGS: 74 16:20:51 -751.123949 0.086054 BFGS: 75 16:20:52 -751.130223 0.076927 BFGS: 76 16:20:52 -751.137349 0.064863 BFGS: 77 16:20:53 -751.144276 0.066855 BFGS: 78 16:20:54 -751.151387 0.074819 BFGS: 79 16:20:55 -751.159422 0.071839 BFGS: 80 16:20:56 -751.167635 0.066393 BFGS: 81 16:20:57 -751.173383 0.049766 BFGS: 82 16:20:58 -751.177982 0.050494 BFGS: 83 16:21:01 -751.181950 0.063023 BFGS: 84 16:21:02 -751.185740 0.060375 BFGS: 85 16:21:03 -751.190212 0.056520 BFGS: 86 16:21:03 -751.194714 0.054376 BFGS: 87 16:21:05 -751.198839 0.053564 BFGS: 88 16:21:06 -751.203002 0.057148 BFGS: 89 16:21:08 -751.207317 0.064358 BFGS: 90 16:21:10 -751.211013 0.061179 BFGS: 91 16:21:12 -751.214327 0.042214 BFGS: 92 16:21:12 -751.216736 0.033861 BFGS: 93 16:21:12 -751.218278 0.022760 BFGS: 94 16:21:13 -751.219361 0.026754 BFGS: 95 16:21:13 -751.220583 0.033159 BFGS: 96 16:21:13 -751.221885 0.030160 BFGS: 97 16:21:14 -751.223564 0.028516 BFGS: 98 16:21:15 -751.225465 0.031393 BFGS: 99 16:21:16 -751.227365 0.034334 BFGS: 100 16:21:17 -751.228918 0.034239 BFGS: 101 16:21:18 -751.229994 0.024203 BFGS: 102 16:21:19 -751.230642 0.014599 BFGS: 103 16:21:19 -751.231047 0.015519 BFGS: 104 16:21:20 -751.231379 0.017701 BFGS: 105 16:21:21 -751.231705 0.014008 BFGS: 106 16:21:22 -751.232009 0.013535 BFGS: 107 16:21:24 -751.232265 0.014805 BFGS: 108 16:21:25 -751.232483 0.014054 BFGS: 109 16:21:26 -751.232707 0.014218 BFGS: 110 16:21:27 -751.232981 0.014221 BFGS: 111 16:21:28 -751.233326 0.016215 BFGS: 112 16:21:29 -751.233712 0.017427 BFGS: 113 16:21:31 -751.234053 0.012431 BFGS: 114 16:21:32 -751.234274 0.011735 BFGS: 115 16:21:33 -751.234391 0.011392 BFGS: 116 16:21:35 -751.234461 0.011241 BFGS: 117 16:21:36 -751.234522 0.011135 BFGS: 118 16:21:37 -751.234593 0.011024 BFGS: 119 16:21:37 -751.234689 0.010891 BFGS: 120 16:21:38 -751.234824 0.014010 BFGS: 121 16:21:39 -751.234995 0.014034 BFGS: 122 16:21:40 -751.235157 0.010341 BFGS: 123 16:21:41 -751.235259 0.010273 BFGS: 124 16:21:42 -751.235308 0.010310 BFGS: 125 16:21:43 -751.235340 0.010366 BFGS: 126 16:21:44 -751.235380 0.010430 BFGS: 127 16:21:45 -751.235441 0.010508 BFGS: 128 16:21:46 -751.235534 0.010614 BFGS: 129 16:21:47 -751.235661 0.011918 BFGS: 130 16:21:48 -751.235795 0.010864 BFGS: 131 16:21:49 -751.235895 0.010905 BFGS: 132 16:21:50 -751.235954 0.010868 BFGS: 133 16:21:51 -751.235995 0.010779 BFGS: 134 16:21:52 -751.236040 0.010630 BFGS: 135 16:21:52 -751.236099 0.010384 BFGS: 136 16:21:53 -751.236173 0.010028 BFGS: 137 16:21:54 -751.236261 0.009586 BFGS: 138 16:21:55 -751.236349 0.009145 BFGS: 139 16:21:56 -751.236427 0.008785 BFGS: 140 16:21:57 -751.236487 0.008540 BFGS: 141 16:21:58 -751.236531 0.008369 BFGS: 142 16:21:59 -751.236570 0.008210 BFGS: 143 16:22:00 -751.236618 0.007996 BFGS: 144 16:22:01 -751.236690 0.008833 BFGS: 145 16:22:03 -751.236805 0.012086 BFGS: 146 16:22:04 -751.236978 0.013201 BFGS: 147 16:22:05 -751.237200 0.010817 BFGS: 148 16:22:06 -751.237422 0.011054 BFGS: 149 16:22:07 -751.237584 0.010059 BFGS: 150 16:22:08 -751.237679 0.006796 BFGS: 151 16:22:09 -751.237735 0.005411 BFGS: 152 16:22:10 -751.237776 0.005107 BFGS: 153 16:22:11 -751.237814 0.004778 BFGS: 154 16:22:13 -751.237857 0.005077 BFGS: 155 16:22:14 -751.237913 0.005977 BFGS: 156 16:22:15 -751.237992 0.006767 BFGS: 157 16:22:16 -751.238098 0.007279 BFGS: 158 16:22:17 -751.238219 0.007975 BFGS: 159 16:22:18 -751.238326 0.007342 BFGS: 160 16:22:19 -751.238399 0.005430 BFGS: 161 16:22:20 -751.238438 0.003378 BFGS: 162 16:22:21 -751.238459 0.003228 BFGS: 163 16:22:23 -751.238470 0.002602 BFGS: 164 16:22:24 -751.238480 0.002356 BFGS: 165 16:22:25 -751.238494 0.002779 BFGS: 166 16:22:26 -751.238517 0.004077 BFGS: 167 16:22:27 -751.238552 0.005407 BFGS: 168 16:22:28 -751.238594 0.005373 BFGS: 169 16:22:29 -751.238630 0.004375 BFGS: 170 16:22:30 -751.238653 0.002850 BFGS: 171 16:22:31 -751.238666 0.001888 BFGS: 172 16:22:32 -751.238672 0.002089 BFGS: 173 16:22:32 -751.238675 0.001514 BFGS: 174 16:22:33 -751.238677 0.000948 BFGS: 175 16:22:33 -751.238679 0.001109 BFGS: 176 16:22:33 -751.238681 0.001567 BFGS: 177 16:22:34 -751.238684 0.001967 BFGS: 178 16:22:34 -751.238689 0.002135 BFGS: 179 16:22:35 -751.238697 0.002768 BFGS: 180 16:22:35 -751.238705 0.002570 BFGS: 181 16:22:36 -751.238711 0.001552 BFGS: 182 16:22:36 -751.238713 0.000724 BFGS: 183 16:22:37 -751.238713 0.000479 BFGS: 184 16:22:38 -751.238714 0.000429 BFGS: 185 16:22:38 -751.238714 0.000430 BFGS: 186 16:22:39 -751.238714 0.000442 BFGS: 187 16:22:39 -751.238715 0.000594 BFGS: 188 16:22:40 -751.238715 0.000809 BFGS: 189 16:22:40 -751.238716 0.000926 BFGS: 190 16:22:41 -751.238717 0.000754 BFGS: 191 16:22:41 -751.238718 0.000503 BFGS: 192 16:22:41 -751.238718 0.000262 BFGS: 193 16:22:42 -751.238718 0.000169 BFGS: 194 16:22:42 -751.238718 0.000145 BFGS: 195 16:22:43 -751.238718 0.000154 BFGS: 196 16:22:44 -751.238718 0.000171 BFGS: 197 16:22:44 -751.238718 0.000210 BFGS: 198 16:22:46 -751.238719 0.000253 BFGS: 199 16:22:46 -751.238719 0.000224 BFGS: 200 16:22:47 -751.238719 0.000167 BFGS: 201 16:22:47 -751.238719 0.000089 BFGS: 202 16:22:47 -751.238719 0.000062 BFGS: 203 16:22:48 -751.238719 0.000062 BFGS: 204 16:22:48 -751.238719 0.000060 BFGS: 205 16:22:48 -751.238719 0.000059 BFGS: 206 16:22:49 -751.238719 0.000062 BFGS: 207 16:22:49 -751.238719 0.000073 BFGS: 208 16:22:49 -751.238719 0.000070 BFGS: 209 16:22:50 -751.238719 0.000056 BFGS: 210 16:22:51 -751.238719 0.000058 BFGS: 211 16:22:52 -751.238719 0.000059 BFGS: 212 16:22:53 -751.238719 0.000059 BFGS: 213 16:22:54 -751.238719 0.000059 BFGS: 214 16:22:55 -751.238719 0.000059 BFGS: 215 16:22:57 -751.238719 0.000058 BFGS: 216 16:22:58 -751.238719 0.000064 BFGS: 217 16:22:59 -751.238719 0.000077 BFGS: 218 16:23:00 -751.238719 0.000066 BFGS: 219 16:23:01 -751.238719 0.000053 BFGS: 220 16:23:02 -751.238719 0.000054 BFGS: 221 16:23:03 -751.238719 0.000055 BFGS: 222 16:23:04 -751.238719 0.000056 BFGS: 223 16:23:04 -751.238719 0.000057 BFGS: 224 16:23:05 -751.238719 0.000084 BFGS: 225 16:23:05 -751.238719 0.000135 BFGS: 226 16:23:06 -751.238719 0.000179 BFGS: 227 16:23:07 -751.238719 0.000176 BFGS: 228 16:23:07 -751.238719 0.000102 BFGS: 229 16:23:08 -751.238719 0.000046 BFGS: 230 16:23:09 -751.238719 0.000025 BFGS: 231 16:23:10 -751.238719 0.000022 BFGS: 232 16:23:11 -751.238719 0.000019 BFGS: 233 16:23:13 -751.238719 0.000027 BFGS: 234 16:23:14 -751.238719 0.000036 BFGS: 235 16:23:15 -751.238719 0.000043 BFGS: 236 16:23:16 -751.238719 0.000040 BFGS: 237 16:23:17 -751.238719 0.000025 BFGS: 238 16:23:18 -751.238719 0.000010 BFGS: 239 16:23:19 -751.238719 0.000006 BFGS: 240 16:23:20 -751.238719 0.000006 BFGS: 241 16:23:20 -751.238719 0.000006 BFGS: 242 16:23:21 -751.238719 0.000006 BFGS: 243 16:23:21 -751.238719 0.000005 BFGS: 244 16:23:23 -751.238719 0.000006 BFGS: 245 16:23:24 -751.238719 0.000006 BFGS: 246 16:23:25 -751.238719 0.000004 BFGS: 247 16:23:26 -751.238719 0.000003 BFGS: 248 16:23:26 -751.238719 0.000003 BFGS: 249 16:23:27 -751.238719 0.000003 BFGS: 250 16:23:28 -751.238719 0.000003 BFGS: 251 16:23:29 -751.238719 0.000003 BFGS: 252 16:23:29 -751.238719 0.000003 BFGS: 253 16:23:30 -751.238719 0.000003 BFGS: 254 16:23:31 -751.238719 0.000003 BFGS: 255 16:23:32 -751.238719 0.000003 BFGS: 256 16:23:33 -751.238719 0.000002 BFGS: 257 16:23:34 -751.238719 0.000002 BFGS: 258 16:23:35 -751.238719 0.000002 BFGS: 259 16:23:36 -751.238719 0.000002 BFGS: 260 16:23:38 -751.238719 0.000002 BFGS: 261 16:23:38 -751.238719 0.000002 BFGS: 262 16:23:39 -751.238719 0.000003 BFGS: 263 16:23:40 -751.238719 0.000004 BFGS: 264 16:23:41 -751.238719 0.000006 BFGS: 265 16:23:42 -751.238719 0.000006 BFGS: 266 16:23:42 -751.238719 0.000004 BFGS: 267 16:23:43 -751.238719 0.000002 BFGS: 268 16:23:44 -751.238719 0.000001 BFGS: 269 16:23:45 -751.238719 0.000001 BFGS: 270 16:23:46 -751.238719 0.000002 BFGS: 271 16:23:47 -751.238719 0.000002 BFGS: 272 16:23:47 -751.238719 0.000003 BFGS: 273 16:23:48 -751.238719 0.000003 BFGS: 274 16:23:48 -751.238719 0.000002 BFGS: 275 16:23:49 -751.238719 0.000000 BFGS: 276 16:23:49 -751.238719 0.000000 BFGS: 277 16:23:50 -751.238719 0.000000 BFGS: 278 16:23:50 -751.238719 0.000000 BFGS: 279 16:23:51 -751.238719 0.000000 BFGS: 280 16:23:51 -751.238719 0.000000 Minimization converged after 280 steps. Maximum force component: 4.9464311134474895e-09 eV/Angstrom Maximum stress component: 4.308162609953328e-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 = [[2.67048627e-17 4.99271448e-01 2.50000000e-01] [5.00000000e-01 9.99271448e-01 2.50000000e-01] [0.00000000e+00 5.00728552e-01 7.50000000e-01] [5.00000000e-01 7.28551506e-04 7.50000000e-01] [3.04061475e-01 9.88429165e-01 5.86371281e-01] [6.95938525e-01 9.88429165e-01 9.13628719e-01] [8.04061475e-01 4.88429165e-01 5.86371281e-01] [1.95938525e-01 4.88429165e-01 9.13628719e-01] [6.95938525e-01 1.15708353e-02 4.13628719e-01] [3.04061475e-01 1.15708353e-02 8.63712815e-02] [1.95938525e-01 5.11570835e-01 4.13628719e-01] [8.04061475e-01 5.11570835e-01 8.63712815e-02] [1.49415962e-01 6.89989696e-02 7.89847403e-01] [8.50584038e-01 6.89989696e-02 7.10152597e-01] [6.49415962e-01 5.68998970e-01 7.89847403e-01] [3.50584038e-01 5.68998970e-01 7.10152597e-01] [8.50584038e-01 9.31001030e-01 2.10152597e-01] [1.49415962e-01 9.31001030e-01 2.89847403e-01] [3.50584038e-01 4.31001030e-01 2.10152597e-01] [6.49415962e-01 4.31001030e-01 2.89847403e-01] [1.51529590e-01 9.34713041e-01 6.62737340e-01] [8.48470410e-01 9.34713041e-01 8.37262660e-01] [6.51529590e-01 4.34713041e-01 6.62737340e-01] [3.48470410e-01 4.34713041e-01 8.37262660e-01] [8.48470410e-01 6.52869592e-02 3.37262660e-01] [1.51529590e-01 6.52869592e-02 1.62737340e-01] [3.48470410e-01 5.65286959e-01 3.37262660e-01] [6.51529590e-01 5.65286959e-01 1.62737340e-01] [9.26868540e-02 9.56716218e-01 4.88919233e-01] [9.07313146e-01 9.56716218e-01 1.10807675e-02] [5.92686854e-01 4.56716218e-01 4.88919233e-01] [4.07313146e-01 4.56716218e-01 1.10807675e-02] [9.07313146e-01 4.32837824e-02 5.11080767e-01] [9.26868540e-02 4.32837824e-02 9.88919233e-01] [4.07313146e-01 5.43283782e-01 5.11080767e-01] [5.92686854e-01 5.43283782e-01 9.88919233e-01] [6.13194536e-01 3.17409463e-01 7.97469385e-01] [3.86805464e-01 3.17409463e-01 7.02530615e-01] [1.13194536e-01 8.17409463e-01 7.97469385e-01] [8.86805464e-01 8.17409463e-01 7.02530615e-01] [3.86805464e-01 6.82590537e-01 2.02530615e-01] [6.13194536e-01 6.82590537e-01 2.97469385e-01] [8.86805464e-01 1.82590537e-01 2.02530615e-01] [1.13194536e-01 1.82590537e-01 2.97469385e-01] [5.41908269e-01 2.49553428e-01 6.85331213e-01] [4.58091731e-01 2.49553428e-01 8.14668787e-01] [4.19082685e-02 7.49553428e-01 6.85331213e-01] [9.58091731e-01 7.49553428e-01 8.14668787e-01] [4.58091731e-01 7.50446572e-01 3.14668787e-01] [5.41908269e-01 7.50446572e-01 1.85331213e-01] [9.58091731e-01 2.50446572e-01 3.14668787e-01] [4.19082685e-02 2.50446572e-01 1.85331213e-01] [7.63911523e-01 1.16384333e-01 6.59147032e-01] [2.36088477e-01 1.16384333e-01 8.40852968e-01] [2.63911523e-01 6.16384333e-01 6.59147032e-01] [7.36088477e-01 6.16384333e-01 8.40852968e-01] [2.36088477e-01 8.83615667e-01 3.40852968e-01] [7.63911523e-01 8.83615667e-01 1.59147032e-01] [7.36088477e-01 3.83615667e-01 3.40852968e-01] [2.63911523e-01 3.83615667e-01 1.59147032e-01] [2.67724730e-01 7.65562487e-01 7.30069578e-01] [7.32275270e-01 7.65562487e-01 7.69930422e-01] [7.67724730e-01 2.65562487e-01 7.30069578e-01] [2.32275270e-01 2.65562487e-01 7.69930422e-01] [7.32275270e-01 2.34437513e-01 2.69930422e-01] [2.67724730e-01 2.34437513e-01 2.30069578e-01] [2.32275270e-01 7.34437513e-01 2.69930422e-01] [7.67724730e-01 7.34437513e-01 2.30069578e-01] [6.90520366e-01 2.53449102e-01 8.84324872e-01] [3.09479634e-01 2.53449102e-01 6.15675128e-01] [1.90520366e-01 7.53449102e-01 8.84324872e-01] [8.09479634e-01 7.53449102e-01 6.15675128e-01] [3.09479634e-01 7.46550898e-01 1.15675128e-01] [6.90520366e-01 7.46550898e-01 3.84324872e-01] [8.09479634e-01 2.46550898e-01 1.15675128e-01] [1.90520366e-01 2.46550898e-01 3.84324872e-01] [6.78277750e-01 1.14125111e-01 7.77524260e-01] [3.21722250e-01 1.14125111e-01 7.22475740e-01] [1.78277750e-01 6.14125111e-01 7.77524260e-01] [8.21722250e-01 6.14125111e-01 7.22475740e-01] [3.21722250e-01 8.85874889e-01 2.22475740e-01] [6.78277750e-01 8.85874889e-01 2.77524260e-01] [8.21722250e-01 3.85874889e-01 2.22475740e-01] [1.78277750e-01 3.85874889e-01 2.77524260e-01] [5.53219074e-01 9.93038080e-02 6.08474810e-01] [4.46780926e-01 9.93038080e-02 8.91525190e-01] [5.32190741e-02 5.99303808e-01 6.08474810e-01] [9.46780926e-01 5.99303808e-01 8.91525190e-01] [4.46780926e-01 9.00696192e-01 3.91525190e-01] [5.53219074e-01 9.00696192e-01 1.08474810e-01] [9.46780926e-01 4.00696192e-01 3.91525190e-01] [5.32190741e-02 4.00696192e-01 1.08474810e-01] [2.36877953e-01 8.77636124e-01 5.81977407e-01] [7.63122047e-01 8.77636124e-01 9.18022593e-01] [7.36877953e-01 3.77636124e-01 5.81977407e-01] [2.63122047e-01 3.77636124e-01 9.18022593e-01] [7.63122047e-01 1.22363876e-01 4.18022593e-01] [2.36877953e-01 1.22363876e-01 8.19774072e-02] [2.63122047e-01 6.22363876e-01 4.18022593e-01] [7.36877953e-01 6.22363876e-01 8.19774072e-02] [5.37679402e-01 7.45083850e-01 8.13777986e-01] [4.62320598e-01 7.45083850e-01 6.86222014e-01] [3.76794024e-02 2.45083850e-01 8.13777986e-01] [9.62320598e-01 2.45083850e-01 6.86222014e-01] [4.62320598e-01 2.54916150e-01 1.86222014e-01] [5.37679402e-01 2.54916150e-01 3.13777986e-01] [9.62320598e-01 7.54916150e-01 1.86222014e-01] [3.76794024e-02 7.54916150e-01 3.13777986e-01] [4.76849054e-01 6.52278139e-01 4.93211447e-01] [5.23150946e-01 6.52278139e-01 6.78855348e-03] [9.76849054e-01 1.52278139e-01 4.93211447e-01] [2.31509461e-02 1.52278139e-01 6.78855348e-03] [5.23150946e-01 3.47721861e-01 5.06788553e-01] [4.76849054e-01 3.47721861e-01 9.93211447e-01] [2.31509461e-02 8.47721861e-01 5.06788553e-01] [9.76849054e-01 8.47721861e-01 9.93211447e-01] [6.07618357e-01 6.82496366e-01 6.70327013e-01] [3.92381643e-01 6.82496366e-01 8.29672987e-01] [1.07618357e-01 1.82496366e-01 6.70327013e-01] [8.92381643e-01 1.82496366e-01 8.29672987e-01] [3.92381643e-01 3.17503634e-01 3.29672987e-01] [6.07618357e-01 3.17503634e-01 1.70327013e-01] [8.92381643e-01 8.17503634e-01 3.29672987e-01] [1.07618357e-01 8.17503634e-01 1.70327013e-01] [5.68905330e-01 6.10610310e-01 4.86996891e-01] [4.31094670e-01 6.10610310e-01 1.30031094e-02] [6.89053302e-02 1.10610310e-01 4.86996891e-01] [9.31094670e-01 1.10610310e-01 1.30031094e-02] [4.31094670e-01 3.89389690e-01 5.13003109e-01] [5.68905330e-01 3.89389690e-01 9.86996891e-01] [9.31094670e-01 8.89389690e-01 5.13003109e-01] [6.89053302e-02 8.89389690e-01 9.86996891e-01] [4.49830328e-01 8.96932016e-01 6.31220554e-01] [5.50169672e-01 8.96932016e-01 8.68779446e-01] [9.49830328e-01 3.96932016e-01 6.31220554e-01] [5.01696722e-02 3.96932016e-01 8.68779446e-01] [5.50169672e-01 1.03067984e-01 3.68779446e-01] [4.49830328e-01 1.03067984e-01 1.31220554e-01] [5.01696722e-02 6.03067984e-01 3.68779446e-01] [9.49830328e-01 6.03067984e-01 1.31220554e-01] [6.68305454e-01 7.99067981e-01 6.13293617e-01] [3.31694546e-01 7.99067981e-01 8.86706383e-01] [1.68305454e-01 2.99067981e-01 6.13293617e-01] [8.31694546e-01 2.99067981e-01 8.86706383e-01] [3.31694546e-01 2.00932019e-01 3.86706383e-01] [6.68305454e-01 2.00932019e-01 1.13293617e-01] [8.31694546e-01 7.00932019e-01 3.86706383e-01] [1.68305454e-01 7.00932019e-01 1.13293617e-01] [6.38465451e-01 9.11436303e-01 7.72234770e-01] [3.61534549e-01 9.11436303e-01 7.27765230e-01] [1.38465451e-01 4.11436303e-01 7.72234770e-01] [8.61534549e-01 4.11436303e-01 7.27765230e-01] [3.61534549e-01 8.85636971e-02 2.27765230e-01] [6.38465451e-01 8.85636971e-02 2.72234770e-01] [8.61534549e-01 5.88563697e-01 2.27765230e-01] [1.38465451e-01 5.88563697e-01 2.72234770e-01] [6.36942461e-01 2.90219632e-02 6.13887162e-01] [3.63057539e-01 2.90219632e-02 8.86112838e-01] [1.36942461e-01 5.29021963e-01 6.13887162e-01] [8.63057539e-01 5.29021963e-01 8.86112838e-01] [3.63057539e-01 9.70978037e-01 3.86112838e-01] [6.36942461e-01 9.70978037e-01 1.13887162e-01] [8.63057539e-01 4.70978037e-01 3.86112838e-01] [1.36942461e-01 4.70978037e-01 1.13887162e-01]] cellpar = Cell([[24.953736935460427, -8.462914314994461e-19, 0.03520229252278984], [-5.053459674838813e-19, 14.923217671614077, -7.305178767065445e-19], [0.7452339150696765, -4.982333835620019e-19, 9.731083795536206]]) forces = [[-2.95474422e-29 8.76896676e-10 -4.10065240e-29] [-2.95474422e-29 8.76896676e-10 -4.10065240e-29] [ 2.95474422e-29 -8.76896676e-10 4.10065240e-29] [ 3.06239672e-29 -8.76896676e-10 4.10080427e-29] [-1.45063779e-09 4.94643111e-09 2.83241879e-09] [ 1.45063779e-09 4.94643111e-09 -2.83241879e-09] [-1.45063779e-09 4.94643111e-09 2.83241879e-09] [ 1.45063779e-09 4.94643111e-09 -2.83241879e-09] [ 1.45063779e-09 -4.94643111e-09 -2.83241879e-09] [-1.45063779e-09 -4.94643111e-09 2.83241879e-09] [ 1.45063779e-09 -4.94643111e-09 -2.83241879e-09] [-1.45063779e-09 -4.94643111e-09 2.83241879e-09] [-1.37886139e-09 -5.65273760e-10 6.45214904e-10] [ 1.37886139e-09 -5.65273760e-10 -6.45214904e-10] [-1.37886139e-09 -5.65273760e-10 6.45214904e-10] [ 1.37886139e-09 -5.65273760e-10 -6.45214904e-10] [ 1.37886139e-09 5.65273760e-10 -6.45214904e-10] [-1.37886139e-09 5.65273760e-10 6.45214904e-10] [ 1.37886139e-09 5.65273760e-10 -6.45214904e-10] [-1.37886139e-09 5.65273760e-10 6.45214904e-10] [-4.66527330e-10 5.22614038e-10 1.10456172e-09] [ 4.66527330e-10 5.22614038e-10 -1.10456172e-09] [-4.66527330e-10 5.22614038e-10 1.10456172e-09] [ 4.66527330e-10 5.22614038e-10 -1.10456172e-09] [ 4.66527330e-10 -5.22614038e-10 -1.10456172e-09] [-4.66527330e-10 -5.22614038e-10 1.10456172e-09] [ 4.66527330e-10 -5.22614038e-10 -1.10456172e-09] [-4.66527330e-10 -5.22614038e-10 1.10456172e-09] [ 1.13572368e-09 4.98739403e-10 -1.53688174e-09] [-1.13572368e-09 4.98739403e-10 1.53688174e-09] [ 1.13572368e-09 4.98739403e-10 -1.53688174e-09] [-1.13572368e-09 4.98739403e-10 1.53688174e-09] [-1.13572368e-09 -4.98739403e-10 1.53688174e-09] [ 1.13572368e-09 -4.98739403e-10 -1.53688174e-09] [-1.13572368e-09 -4.98739403e-10 1.53688174e-09] [ 1.13572368e-09 -4.98739403e-10 -1.53688174e-09] [-2.65544528e-09 2.90754085e-09 4.17432001e-10] [ 2.65544528e-09 2.90754085e-09 -4.17432001e-10] [-2.65544528e-09 2.90754085e-09 4.17432001e-10] [ 2.65544528e-09 2.90754085e-09 -4.17432001e-10] [ 2.65544528e-09 -2.90754085e-09 -4.17432001e-10] [-2.65544528e-09 -2.90754085e-09 4.17432001e-10] [ 2.65544528e-09 -2.90754085e-09 -4.17432001e-10] [-2.65544528e-09 -2.90754085e-09 4.17432001e-10] [ 2.53584807e-09 -1.11752304e-09 -3.49493651e-09] [-2.53584807e-09 -1.11752304e-09 3.49493651e-09] [ 2.53584807e-09 -1.11752304e-09 -3.49493651e-09] [-2.53584807e-09 -1.11752304e-09 3.49493651e-09] [-2.53584807e-09 1.11752304e-09 3.49493651e-09] [ 2.53584807e-09 1.11752304e-09 -3.49493651e-09] [-2.53584807e-09 1.11752304e-09 3.49493651e-09] [ 2.53584807e-09 1.11752304e-09 -3.49493651e-09] [ 1.06869204e-09 1.04160635e-10 -3.58377581e-09] [-1.06869204e-09 1.04160635e-10 3.58377581e-09] [ 1.06869204e-09 1.04160635e-10 -3.58377581e-09] [-1.06869204e-09 1.04160635e-10 3.58377581e-09] [-1.06869204e-09 -1.04160635e-10 3.58377581e-09] [ 1.06869204e-09 -1.04160635e-10 -3.58377581e-09] [-1.06869204e-09 -1.04160635e-10 3.58377581e-09] [ 1.06869204e-09 -1.04160635e-10 -3.58377581e-09] [-2.65363829e-09 -2.19806107e-10 -1.99580305e-09] [ 2.65363829e-09 -2.19806107e-10 1.99580305e-09] [-2.65363829e-09 -2.19806107e-10 -1.99580305e-09] [ 2.65363829e-09 -2.19806107e-10 1.99580305e-09] [ 2.65363829e-09 2.19806107e-10 1.99580305e-09] [-2.65363829e-09 2.19806107e-10 -1.99580305e-09] [ 2.65363829e-09 2.19806107e-10 1.99580305e-09] [-2.65363829e-09 2.19806107e-10 -1.99580305e-09] [ 1.75049019e-09 -1.02023555e-09 1.48862630e-09] [-1.75049019e-09 -1.02023555e-09 -1.48862630e-09] [ 1.75049019e-09 -1.02023555e-09 1.48862630e-09] [-1.75049019e-09 -1.02023555e-09 -1.48862630e-09] [-1.75049019e-09 1.02023555e-09 -1.48862630e-09] [ 1.75049019e-09 1.02023555e-09 1.48862630e-09] [-1.75049019e-09 1.02023555e-09 -1.48862630e-09] [ 1.75049019e-09 1.02023555e-09 1.48862630e-09] [ 8.16320908e-10 6.10192723e-10 3.36827640e-09] [-8.16320908e-10 6.10192723e-10 -3.36827640e-09] [ 8.16320908e-10 6.10192723e-10 3.36827640e-09] [-8.16320908e-10 6.10192723e-10 -3.36827640e-09] [-8.16320908e-10 -6.10192723e-10 -3.36827640e-09] [ 8.16320908e-10 -6.10192723e-10 3.36827640e-09] [-8.16320908e-10 -6.10192723e-10 -3.36827640e-09] [ 8.16320908e-10 -6.10192723e-10 3.36827640e-09] [ 6.01411309e-10 3.14421328e-09 -1.36074515e-09] [-6.01411309e-10 3.14421328e-09 1.36074515e-09] [ 6.01411309e-10 3.14421328e-09 -1.36074515e-09] [-6.01411309e-10 3.14421328e-09 1.36074515e-09] [-6.01411309e-10 -3.14421328e-09 1.36074515e-09] [ 6.01411309e-10 -3.14421328e-09 -1.36074515e-09] [-6.01411309e-10 -3.14421328e-09 1.36074515e-09] [ 6.01411309e-10 -3.14421328e-09 -1.36074515e-09] [ 1.71071624e-10 -1.86058776e-09 -2.96698967e-09] [-1.71071624e-10 -1.86058776e-09 2.96698967e-09] [ 1.71071624e-10 -1.86058776e-09 -2.96698967e-09] [-1.71071624e-10 -1.86058776e-09 2.96698967e-09] [-1.71071624e-10 1.86058776e-09 2.96698967e-09] [ 1.71071624e-10 1.86058776e-09 -2.96698967e-09] [-1.71071624e-10 1.86058776e-09 2.96698967e-09] [ 1.71071624e-10 1.86058776e-09 -2.96698967e-09] [ 2.64934608e-09 1.24410346e-09 1.36939530e-09] [-2.64934608e-09 1.24410346e-09 -1.36939530e-09] [ 2.64934608e-09 1.24410346e-09 1.36939530e-09] [-2.64934608e-09 1.24410346e-09 -1.36939530e-09] [-2.64934608e-09 -1.24410346e-09 -1.36939530e-09] [ 2.64934608e-09 -1.24410346e-09 1.36939530e-09] [-2.64934608e-09 -1.24410346e-09 -1.36939530e-09] [ 2.64934608e-09 -1.24410346e-09 1.36939530e-09] [-6.71198478e-10 1.48384332e-09 -2.22698163e-09] [ 6.71198478e-10 1.48384332e-09 2.22698163e-09] [-6.71198478e-10 1.48384332e-09 -2.22698163e-09] [ 6.71198478e-10 1.48384332e-09 2.22698163e-09] [ 6.71198478e-10 -1.48384332e-09 2.22698163e-09] [-6.71198478e-10 -1.48384332e-09 -2.22698163e-09] [ 6.71198478e-10 -1.48384332e-09 2.22698163e-09] [-6.71198478e-10 -1.48384332e-09 -2.22698163e-09] [-7.67222875e-10 -1.88626924e-09 7.50285352e-10] [ 7.67222875e-10 -1.88626924e-09 -7.50285352e-10] [-7.67222875e-10 -1.88626924e-09 7.50285352e-10] [ 7.67222875e-10 -1.88626924e-09 -7.50285352e-10] [ 7.67222875e-10 1.88626924e-09 -7.50285352e-10] [-7.67222875e-10 1.88626924e-09 7.50285352e-10] [ 7.67222875e-10 1.88626924e-09 -7.50285352e-10] [-7.67222875e-10 1.88626924e-09 7.50285352e-10] [ 1.70921870e-09 2.33203149e-10 -1.51205859e-09] [-1.70921870e-09 2.33203149e-10 1.51205859e-09] [ 1.70921870e-09 2.33203149e-10 -1.51205859e-09] [-1.70921870e-09 2.33203149e-10 1.51205859e-09] [-1.70921870e-09 -2.33203149e-10 1.51205859e-09] [ 1.70921870e-09 -2.33203149e-10 -1.51205859e-09] [-1.70921870e-09 -2.33203149e-10 1.51205859e-09] [ 1.70921870e-09 -2.33203149e-10 -1.51205859e-09] [-2.20647116e-09 -2.10655093e-09 -1.01279229e-09] [ 2.20647116e-09 -2.10655093e-09 1.01279229e-09] [-2.20647116e-09 -2.10655093e-09 -1.01279229e-09] [ 2.20647116e-09 -2.10655093e-09 1.01279229e-09] [ 2.20647116e-09 2.10655093e-09 1.01279229e-09] [-2.20647116e-09 2.10655093e-09 -1.01279229e-09] [ 2.20647116e-09 2.10655093e-09 1.01279229e-09] [-2.20647116e-09 2.10655093e-09 -1.01279229e-09] [-4.53368114e-10 2.08572623e-10 -3.66630633e-09] [ 4.53368114e-10 2.08572623e-10 3.66630633e-09] [-4.53368114e-10 2.08572623e-10 -3.66630633e-09] [ 4.53368114e-10 2.08572623e-10 3.66630633e-09] [ 4.53368114e-10 -2.08572623e-10 3.66630633e-09] [-4.53368114e-10 -2.08572623e-10 -3.66630633e-09] [ 4.53368114e-10 -2.08572623e-10 3.66630633e-09] [-4.53368114e-10 -2.08572623e-10 -3.66630633e-09] [-4.32366504e-09 8.15674056e-11 -1.37270576e-09] [ 4.32366504e-09 8.15674056e-11 1.37270576e-09] [-4.32366504e-09 8.15674056e-11 -1.37270576e-09] [ 4.32366504e-09 8.15674056e-11 1.37270576e-09] [ 4.32366504e-09 -8.15674056e-11 1.37270576e-09] [-4.32366504e-09 -8.15674056e-11 -1.37270576e-09] [ 4.32366504e-09 -8.15674056e-11 1.37270576e-09] [-4.32366504e-09 -8.15674056e-11 -1.37270576e-09] [-1.73433401e-09 -2.45798672e-09 2.75458635e-09] [ 1.73433401e-09 -2.45798672e-09 -2.75458635e-09] [-1.73433401e-09 -2.45798672e-09 2.75458635e-09] [ 1.73433401e-09 -2.45798672e-09 -2.75458635e-09] [ 1.73433401e-09 2.45798672e-09 -2.75458635e-09] [-1.73433401e-09 2.45798672e-09 2.75458635e-09] [ 1.73433401e-09 2.45798672e-09 -2.75458635e-09] [-1.73433401e-09 2.45798672e-09 2.75458635e-09]] stress = [-4.30816261e-11 -6.06826298e-12 1.68941810e-11 4.46378438e-31 1.31428271e-11 -1.38219473e-30] energy per atom = -4.580723896137703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0