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 09:36:49 -748.376220 1.968793 BFGS: 1 09:36:50 -748.895812 0.410011 BFGS: 2 09:36:50 -749.010798 0.296648 BFGS: 3 09:36:50 -749.168242 0.289998 BFGS: 4 09:36:51 -749.223649 0.293253 BFGS: 5 09:36:51 -749.314344 0.298070 BFGS: 6 09:36:52 -749.361738 0.300712 BFGS: 7 09:36:52 -749.402562 0.302259 BFGS: 8 09:36:53 -749.430896 0.300015 BFGS: 9 09:36:54 -749.473573 0.295816 BFGS: 10 09:36:54 -749.526676 0.289728 BFGS: 11 09:36:55 -749.575495 0.283152 BFGS: 12 09:36:55 -749.622466 0.275682 BFGS: 13 09:36:56 -749.667190 0.267233 BFGS: 14 09:36:57 -749.708927 0.257954 BFGS: 15 09:36:57 -749.747348 0.248137 BFGS: 16 09:36:58 -749.782705 0.238127 BFGS: 17 09:36:59 -749.815664 0.228250 BFGS: 18 09:37:00 -749.846999 0.218753 BFGS: 19 09:37:01 -749.877343 0.209787 BFGS: 20 09:37:02 -749.907100 0.201420 BFGS: 21 09:37:03 -749.936467 0.193663 BFGS: 22 09:37:05 -749.965499 0.186493 BFGS: 23 09:37:06 -749.994179 0.179866 BFGS: 24 09:37:07 -750.022461 0.173731 BFGS: 25 09:37:08 -750.050309 0.168033 BFGS: 26 09:37:09 -750.077707 0.162720 BFGS: 27 09:37:09 -750.104668 0.157740 BFGS: 28 09:37:11 -750.131226 0.153050 BFGS: 29 09:37:12 -750.157435 0.148607 BFGS: 30 09:37:13 -750.183356 0.144376 BFGS: 31 09:37:14 -750.209054 0.149148 BFGS: 32 09:37:16 -750.234587 0.161218 BFGS: 33 09:37:16 -750.260006 0.172571 BFGS: 34 09:37:17 -750.285352 0.182775 BFGS: 35 09:37:19 -750.310654 0.191509 BFGS: 36 09:37:19 -750.335925 0.198525 BFGS: 37 09:37:20 -750.361168 0.203615 BFGS: 38 09:37:21 -750.386372 0.206602 BFGS: 39 09:37:23 -750.411512 0.207321 BFGS: 40 09:37:23 -750.436548 0.205622 BFGS: 41 09:37:25 -750.461429 0.201363 BFGS: 42 09:37:26 -750.486089 0.194419 BFGS: 43 09:37:27 -750.510450 0.184697 BFGS: 44 09:37:28 -750.534425 0.172165 BFGS: 45 09:37:30 -750.557919 0.156908 BFGS: 46 09:37:31 -750.580838 0.139244 BFGS: 47 09:37:32 -750.603102 0.119979 BFGS: 48 09:37:32 -750.624661 0.117834 BFGS: 49 09:37:34 -750.645529 0.114595 BFGS: 50 09:37:35 -750.665834 0.107670 BFGS: 51 09:37:35 -750.686023 0.102480 BFGS: 52 09:37:36 -750.705247 0.114925 BFGS: 53 09:37:37 -750.724739 0.130744 BFGS: 54 09:37:39 -750.745407 0.143069 BFGS: 55 09:37:40 -750.769311 0.139582 BFGS: 56 09:37:41 -750.791986 0.118368 BFGS: 57 09:37:42 -750.821403 0.125474 BFGS: 58 09:37:43 -750.837031 0.112244 BFGS: 59 09:37:44 -750.851969 0.118968 BFGS: 60 09:37:46 -750.872130 0.107827 BFGS: 61 09:37:47 -750.887820 0.116924 BFGS: 62 09:37:48 -750.903361 0.130143 BFGS: 63 09:37:49 -750.920396 0.137446 BFGS: 64 09:37:50 -750.939839 0.137870 BFGS: 65 09:37:51 -750.962287 0.130270 BFGS: 66 09:37:52 -750.988214 0.113232 BFGS: 67 09:37:53 -751.018136 0.105890 BFGS: 68 09:37:54 -751.048226 0.094059 BFGS: 69 09:37:55 -751.066414 0.087669 BFGS: 70 09:37:56 -751.087846 0.118310 BFGS: 71 09:37:57 -751.097942 0.102068 BFGS: 72 09:37:59 -751.109317 0.055046 BFGS: 73 09:37:59 -751.117183 0.065329 BFGS: 74 09:38:01 -751.123949 0.086054 BFGS: 75 09:38:03 -751.130223 0.076927 BFGS: 76 09:38:04 -751.137349 0.064863 BFGS: 77 09:38:04 -751.144276 0.066855 BFGS: 78 09:38:05 -751.151387 0.074819 BFGS: 79 09:38:06 -751.159422 0.071839 BFGS: 80 09:38:08 -751.167635 0.066393 BFGS: 81 09:38:09 -751.173383 0.049766 BFGS: 82 09:38:10 -751.177982 0.050494 BFGS: 83 09:38:10 -751.181950 0.063023 BFGS: 84 09:38:12 -751.185740 0.060375 BFGS: 85 09:38:14 -751.190212 0.056520 BFGS: 86 09:38:17 -751.194714 0.054376 BFGS: 87 09:38:18 -751.198839 0.053564 BFGS: 88 09:38:19 -751.203002 0.057148 BFGS: 89 09:38:20 -751.207317 0.064358 BFGS: 90 09:38:22 -751.211013 0.061179 BFGS: 91 09:38:23 -751.214327 0.042214 BFGS: 92 09:38:24 -751.216736 0.033861 BFGS: 93 09:38:25 -751.218278 0.022760 BFGS: 94 09:38:26 -751.219361 0.026754 BFGS: 95 09:38:27 -751.220583 0.033159 BFGS: 96 09:38:27 -751.221885 0.030160 BFGS: 97 09:38:28 -751.223564 0.028516 BFGS: 98 09:38:28 -751.225465 0.031393 BFGS: 99 09:38:29 -751.227365 0.034334 BFGS: 100 09:38:30 -751.228918 0.034239 BFGS: 101 09:38:31 -751.229994 0.024203 BFGS: 102 09:38:33 -751.230642 0.014599 BFGS: 103 09:38:34 -751.231047 0.015519 BFGS: 104 09:38:36 -751.231379 0.017701 BFGS: 105 09:38:37 -751.231705 0.014008 BFGS: 106 09:38:39 -751.232009 0.013535 BFGS: 107 09:38:40 -751.232265 0.014805 BFGS: 108 09:38:43 -751.232483 0.014054 BFGS: 109 09:38:45 -751.232707 0.014218 BFGS: 110 09:38:47 -751.232981 0.014221 BFGS: 111 09:38:49 -751.233326 0.016215 BFGS: 112 09:38:51 -751.233712 0.017427 BFGS: 113 09:38:53 -751.234053 0.012431 BFGS: 114 09:38:54 -751.234274 0.011735 BFGS: 115 09:38:55 -751.234391 0.011392 BFGS: 116 09:38:56 -751.234461 0.011241 BFGS: 117 09:38:57 -751.234522 0.011135 BFGS: 118 09:38:59 -751.234593 0.011024 BFGS: 119 09:39:00 -751.234689 0.010891 BFGS: 120 09:39:01 -751.234824 0.014010 BFGS: 121 09:39:02 -751.234995 0.014034 BFGS: 122 09:39:03 -751.235157 0.010341 BFGS: 123 09:39:04 -751.235259 0.010273 BFGS: 124 09:39:06 -751.235308 0.010310 BFGS: 125 09:39:07 -751.235340 0.010366 BFGS: 126 09:39:08 -751.235380 0.010430 BFGS: 127 09:39:09 -751.235441 0.010508 BFGS: 128 09:39:10 -751.235534 0.010614 BFGS: 129 09:39:11 -751.235661 0.011918 BFGS: 130 09:39:12 -751.235795 0.010864 BFGS: 131 09:39:13 -751.235895 0.010905 BFGS: 132 09:39:14 -751.235954 0.010868 BFGS: 133 09:39:15 -751.235995 0.010779 BFGS: 134 09:39:17 -751.236040 0.010630 BFGS: 135 09:39:17 -751.236099 0.010384 BFGS: 136 09:39:18 -751.236173 0.010028 BFGS: 137 09:39:19 -751.236261 0.009586 BFGS: 138 09:39:20 -751.236349 0.009145 BFGS: 139 09:39:22 -751.236427 0.008785 BFGS: 140 09:39:23 -751.236487 0.008540 BFGS: 141 09:39:24 -751.236531 0.008369 BFGS: 142 09:39:25 -751.236570 0.008210 BFGS: 143 09:39:27 -751.236618 0.007996 BFGS: 144 09:39:28 -751.236690 0.008833 BFGS: 145 09:39:28 -751.236805 0.012086 BFGS: 146 09:39:30 -751.236978 0.013201 BFGS: 147 09:39:32 -751.237200 0.010817 BFGS: 148 09:39:34 -751.237422 0.011054 BFGS: 149 09:39:35 -751.237584 0.010059 BFGS: 150 09:39:36 -751.237679 0.006796 BFGS: 151 09:39:37 -751.237735 0.005411 BFGS: 152 09:39:38 -751.237776 0.005107 BFGS: 153 09:39:39 -751.237814 0.004778 BFGS: 154 09:39:41 -751.237857 0.005077 BFGS: 155 09:39:42 -751.237913 0.005977 BFGS: 156 09:39:44 -751.237992 0.006767 BFGS: 157 09:39:46 -751.238098 0.007279 BFGS: 158 09:39:47 -751.238219 0.007975 BFGS: 159 09:39:48 -751.238326 0.007342 BFGS: 160 09:39:49 -751.238399 0.005430 BFGS: 161 09:39:50 -751.238438 0.003378 BFGS: 162 09:39:52 -751.238459 0.003228 BFGS: 163 09:39:53 -751.238470 0.002602 BFGS: 164 09:39:54 -751.238480 0.002356 BFGS: 165 09:39:55 -751.238494 0.002779 BFGS: 166 09:39:56 -751.238517 0.004077 BFGS: 167 09:39:57 -751.238552 0.005407 BFGS: 168 09:39:59 -751.238594 0.005373 BFGS: 169 09:40:00 -751.238630 0.004375 BFGS: 170 09:40:01 -751.238653 0.002850 BFGS: 171 09:40:03 -751.238666 0.001888 BFGS: 172 09:40:05 -751.238672 0.002089 BFGS: 173 09:40:07 -751.238675 0.001514 BFGS: 174 09:40:10 -751.238677 0.000948 BFGS: 175 09:40:11 -751.238679 0.001109 BFGS: 176 09:40:12 -751.238681 0.001567 BFGS: 177 09:40:14 -751.238684 0.001967 BFGS: 178 09:40:17 -751.238689 0.002135 BFGS: 179 09:40:18 -751.238697 0.002768 BFGS: 180 09:40:20 -751.238705 0.002570 BFGS: 181 09:40:21 -751.238711 0.001552 BFGS: 182 09:40:22 -751.238713 0.000724 BFGS: 183 09:40:23 -751.238713 0.000479 BFGS: 184 09:40:24 -751.238714 0.000429 BFGS: 185 09:40:25 -751.238714 0.000430 BFGS: 186 09:40:26 -751.238714 0.000442 BFGS: 187 09:40:27 -751.238715 0.000594 BFGS: 188 09:40:28 -751.238715 0.000809 BFGS: 189 09:40:29 -751.238716 0.000926 BFGS: 190 09:40:31 -751.238717 0.000754 BFGS: 191 09:40:32 -751.238718 0.000503 BFGS: 192 09:40:33 -751.238718 0.000262 BFGS: 193 09:40:34 -751.238718 0.000169 BFGS: 194 09:40:35 -751.238718 0.000145 BFGS: 195 09:40:37 -751.238718 0.000154 BFGS: 196 09:40:38 -751.238718 0.000171 BFGS: 197 09:40:39 -751.238718 0.000210 BFGS: 198 09:40:39 -751.238719 0.000253 BFGS: 199 09:40:40 -751.238719 0.000224 BFGS: 200 09:40:41 -751.238719 0.000167 BFGS: 201 09:40:42 -751.238719 0.000089 BFGS: 202 09:40:43 -751.238719 0.000062 BFGS: 203 09:40:44 -751.238719 0.000062 BFGS: 204 09:40:45 -751.238719 0.000060 BFGS: 205 09:40:46 -751.238719 0.000059 BFGS: 206 09:40:47 -751.238719 0.000062 BFGS: 207 09:40:48 -751.238719 0.000073 BFGS: 208 09:40:49 -751.238719 0.000070 BFGS: 209 09:40:51 -751.238719 0.000056 BFGS: 210 09:40:52 -751.238719 0.000058 BFGS: 211 09:40:53 -751.238719 0.000059 BFGS: 212 09:40:54 -751.238719 0.000059 BFGS: 213 09:40:57 -751.238719 0.000059 BFGS: 214 09:40:58 -751.238719 0.000059 BFGS: 215 09:41:00 -751.238719 0.000058 BFGS: 216 09:41:01 -751.238719 0.000064 BFGS: 217 09:41:02 -751.238719 0.000077 BFGS: 218 09:41:03 -751.238719 0.000066 BFGS: 219 09:41:04 -751.238719 0.000053 BFGS: 220 09:41:04 -751.238719 0.000054 BFGS: 221 09:41:06 -751.238719 0.000055 BFGS: 222 09:41:07 -751.238719 0.000056 BFGS: 223 09:41:08 -751.238719 0.000057 BFGS: 224 09:41:08 -751.238719 0.000084 BFGS: 225 09:41:09 -751.238719 0.000135 BFGS: 226 09:41:10 -751.238719 0.000179 BFGS: 227 09:41:10 -751.238719 0.000176 BFGS: 228 09:41:11 -751.238719 0.000102 BFGS: 229 09:41:11 -751.238719 0.000046 BFGS: 230 09:41:12 -751.238719 0.000025 BFGS: 231 09:41:12 -751.238719 0.000022 BFGS: 232 09:41:13 -751.238719 0.000019 BFGS: 233 09:41:13 -751.238719 0.000027 BFGS: 234 09:41:14 -751.238719 0.000036 BFGS: 235 09:41:14 -751.238719 0.000043 BFGS: 236 09:41:15 -751.238719 0.000040 BFGS: 237 09:41:15 -751.238719 0.000025 BFGS: 238 09:41:15 -751.238719 0.000010 BFGS: 239 09:41:16 -751.238719 0.000006 BFGS: 240 09:41:16 -751.238719 0.000006 BFGS: 241 09:41:17 -751.238719 0.000006 BFGS: 242 09:41:18 -751.238719 0.000006 BFGS: 243 09:41:19 -751.238719 0.000005 BFGS: 244 09:41:20 -751.238719 0.000006 BFGS: 245 09:41:21 -751.238719 0.000006 BFGS: 246 09:41:21 -751.238719 0.000004 BFGS: 247 09:41:22 -751.238719 0.000003 BFGS: 248 09:41:23 -751.238719 0.000003 BFGS: 249 09:41:24 -751.238719 0.000003 BFGS: 250 09:41:25 -751.238719 0.000003 BFGS: 251 09:41:26 -751.238719 0.000003 BFGS: 252 09:41:27 -751.238719 0.000003 BFGS: 253 09:41:29 -751.238719 0.000003 BFGS: 254 09:41:30 -751.238719 0.000003 BFGS: 255 09:41:32 -751.238719 0.000003 BFGS: 256 09:41:33 -751.238719 0.000002 BFGS: 257 09:41:34 -751.238719 0.000002 BFGS: 258 09:41:35 -751.238719 0.000002 BFGS: 259 09:41:35 -751.238719 0.000002 BFGS: 260 09:41:36 -751.238719 0.000002 BFGS: 261 09:41:37 -751.238719 0.000002 BFGS: 262 09:41:39 -751.238719 0.000003 BFGS: 263 09:41:41 -751.238719 0.000004 BFGS: 264 09:41:43 -751.238719 0.000006 BFGS: 265 09:41:44 -751.238719 0.000006 BFGS: 266 09:41:45 -751.238719 0.000004 BFGS: 267 09:41:47 -751.238719 0.000002 BFGS: 268 09:41:48 -751.238719 0.000001 BFGS: 269 09:41:49 -751.238719 0.000001 BFGS: 270 09:41:50 -751.238719 0.000002 BFGS: 271 09:41:50 -751.238719 0.000002 BFGS: 272 09:41:51 -751.238719 0.000003 BFGS: 273 09:41:53 -751.238719 0.000003 BFGS: 274 09:41:54 -751.238719 0.000002 BFGS: 275 09:41:55 -751.238719 0.000000 BFGS: 276 09:41:55 -751.238719 0.000000 BFGS: 277 09:41:56 -751.238719 0.000000 BFGS: 278 09:41:57 -751.238719 0.000000 BFGS: 279 09:41:58 -751.238719 0.000000 BFGS: 280 09:41:58 -751.238719 0.000000 Minimization converged after 280 steps. Maximum force component: 4.9464548223469165e-09 eV/Angstrom Maximum stress component: 4.308158381544607e-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 = [[4.67207630e-17 4.99271448e-01 2.50000000e-01] [5.00000000e-01 9.99271448e-01 2.50000000e-01] [8.90321236e-18 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([[24.95373693546042, -4.1152222593295335e-19, 0.03520229252241477], [-2.47268061353129e-19, 14.92321767161408, -2.5322150168790032e-18], [0.7452339150698221, -1.6535741959978514e-18, 9.731083795536195]]) forces = [[-1.39153097e-29 8.76948353e-10 -1.48802282e-28] [-1.43834953e-29 8.76948353e-10 -1.46884032e-28] [ 1.41630381e-29 -8.76948353e-10 1.44005355e-28] [ 1.42365239e-29 -8.76948353e-10 1.44964914e-28] [-1.45062211e-09 4.94645482e-09 2.83241136e-09] [ 1.45062211e-09 4.94645482e-09 -2.83241136e-09] [-1.45062211e-09 4.94645482e-09 2.83241136e-09] [ 1.45062211e-09 4.94645482e-09 -2.83241136e-09] [ 1.45062211e-09 -4.94645482e-09 -2.83241136e-09] [-1.45062211e-09 -4.94645482e-09 2.83241136e-09] [ 1.45062211e-09 -4.94645482e-09 -2.83241136e-09] [-1.45062211e-09 -4.94645482e-09 2.83241136e-09] [-1.37885227e-09 -5.65287625e-10 6.45215328e-10] [ 1.37885227e-09 -5.65287625e-10 -6.45215328e-10] [-1.37885227e-09 -5.65287625e-10 6.45215328e-10] [ 1.37885227e-09 -5.65287625e-10 -6.45215328e-10] [ 1.37885227e-09 5.65287625e-10 -6.45215328e-10] [-1.37885227e-09 5.65287625e-10 6.45215328e-10] [ 1.37885227e-09 5.65287625e-10 -6.45215328e-10] [-1.37885227e-09 5.65287625e-10 6.45215328e-10] [-4.66482898e-10 5.22627784e-10 1.10454945e-09] [ 4.66482898e-10 5.22627784e-10 -1.10454945e-09] [-4.66482898e-10 5.22627784e-10 1.10454945e-09] [ 4.66482898e-10 5.22627784e-10 -1.10454945e-09] [ 4.66482898e-10 -5.22627784e-10 -1.10454945e-09] [-4.66482898e-10 -5.22627784e-10 1.10454945e-09] [ 4.66482898e-10 -5.22627784e-10 -1.10454945e-09] [-4.66482898e-10 -5.22627784e-10 1.10454945e-09] [ 1.13571315e-09 4.98771862e-10 -1.53688896e-09] [-1.13571315e-09 4.98771862e-10 1.53688896e-09] [ 1.13571315e-09 4.98771862e-10 -1.53688896e-09] [-1.13571315e-09 4.98771862e-10 1.53688896e-09] [-1.13571315e-09 -4.98771862e-10 1.53688896e-09] [ 1.13571315e-09 -4.98771862e-10 -1.53688896e-09] [-1.13571315e-09 -4.98771862e-10 1.53688896e-09] [ 1.13571315e-09 -4.98771862e-10 -1.53688896e-09] [-2.65548258e-09 2.90751536e-09 4.17422565e-10] [ 2.65548258e-09 2.90751536e-09 -4.17422565e-10] [-2.65548258e-09 2.90751536e-09 4.17422565e-10] [ 2.65548258e-09 2.90751536e-09 -4.17422565e-10] [ 2.65548258e-09 -2.90751536e-09 -4.17422565e-10] [-2.65548258e-09 -2.90751536e-09 4.17422565e-10] [ 2.65548258e-09 -2.90751536e-09 -4.17422565e-10] [-2.65548258e-09 -2.90751536e-09 4.17422565e-10] [ 2.53587719e-09 -1.11749807e-09 -3.49493285e-09] [-2.53587719e-09 -1.11749807e-09 3.49493285e-09] [ 2.53587719e-09 -1.11749807e-09 -3.49493285e-09] [-2.53587719e-09 -1.11749807e-09 3.49493285e-09] [-2.53587719e-09 1.11749807e-09 3.49493285e-09] [ 2.53587719e-09 1.11749807e-09 -3.49493285e-09] [-2.53587719e-09 1.11749807e-09 3.49493285e-09] [ 2.53587719e-09 1.11749807e-09 -3.49493285e-09] [ 1.06872034e-09 1.04164110e-10 -3.58378548e-09] [-1.06872034e-09 1.04164110e-10 3.58378548e-09] [ 1.06872034e-09 1.04164110e-10 -3.58378548e-09] [-1.06872034e-09 1.04164110e-10 3.58378548e-09] [-1.06872034e-09 -1.04164110e-10 3.58378548e-09] [ 1.06872034e-09 -1.04164110e-10 -3.58378548e-09] [-1.06872034e-09 -1.04164110e-10 3.58378548e-09] [ 1.06872034e-09 -1.04164110e-10 -3.58378548e-09] [-2.65368291e-09 -2.19828413e-10 -1.99581636e-09] [ 2.65368291e-09 -2.19828413e-10 1.99581636e-09] [-2.65368291e-09 -2.19828413e-10 -1.99581636e-09] [ 2.65368291e-09 -2.19828413e-10 1.99581636e-09] [ 2.65368291e-09 2.19828413e-10 1.99581636e-09] [-2.65368291e-09 2.19828413e-10 -1.99581636e-09] [ 2.65368291e-09 2.19828413e-10 1.99581636e-09] [-2.65368291e-09 2.19828413e-10 -1.99581636e-09] [ 1.75050902e-09 -1.02023700e-09 1.48864427e-09] [-1.75050902e-09 -1.02023700e-09 -1.48864427e-09] [ 1.75050902e-09 -1.02023700e-09 1.48864427e-09] [-1.75050902e-09 -1.02023700e-09 -1.48864427e-09] [-1.75050902e-09 1.02023700e-09 -1.48864427e-09] [ 1.75050902e-09 1.02023700e-09 1.48864427e-09] [-1.75050902e-09 1.02023700e-09 -1.48864427e-09] [ 1.75050902e-09 1.02023700e-09 1.48864427e-09] [ 8.16266678e-10 6.10102795e-10 3.36827654e-09] [-8.16266678e-10 6.10102795e-10 -3.36827654e-09] [ 8.16266678e-10 6.10102795e-10 3.36827654e-09] [-8.16266678e-10 6.10102795e-10 -3.36827654e-09] [-8.16266678e-10 -6.10102795e-10 -3.36827654e-09] [ 8.16266678e-10 -6.10102795e-10 3.36827654e-09] [-8.16266678e-10 -6.10102795e-10 -3.36827654e-09] [ 8.16266678e-10 -6.10102795e-10 3.36827654e-09] [ 6.01418056e-10 3.14420206e-09 -1.36074850e-09] [-6.01418056e-10 3.14420206e-09 1.36074850e-09] [ 6.01418056e-10 3.14420206e-09 -1.36074850e-09] [-6.01418056e-10 3.14420206e-09 1.36074850e-09] [-6.01418056e-10 -3.14420206e-09 1.36074850e-09] [ 6.01418056e-10 -3.14420206e-09 -1.36074850e-09] [-6.01418056e-10 -3.14420206e-09 1.36074850e-09] [ 6.01418056e-10 -3.14420206e-09 -1.36074850e-09] [ 1.71042860e-10 -1.86058410e-09 -2.96697784e-09] [-1.71042860e-10 -1.86058410e-09 2.96697784e-09] [ 1.71042860e-10 -1.86058410e-09 -2.96697784e-09] [-1.71042860e-10 -1.86058410e-09 2.96697784e-09] [-1.71042860e-10 1.86058410e-09 2.96697784e-09] [ 1.71042860e-10 1.86058410e-09 -2.96697784e-09] [-1.71042860e-10 1.86058410e-09 2.96697784e-09] [ 1.71042860e-10 1.86058410e-09 -2.96697784e-09] [ 2.64933524e-09 1.24411622e-09 1.36937617e-09] [-2.64933524e-09 1.24411622e-09 -1.36937617e-09] [ 2.64933524e-09 1.24411622e-09 1.36937617e-09] [-2.64933524e-09 1.24411622e-09 -1.36937617e-09] [-2.64933524e-09 -1.24411622e-09 -1.36937617e-09] [ 2.64933524e-09 -1.24411622e-09 1.36937617e-09] [-2.64933524e-09 -1.24411622e-09 -1.36937617e-09] [ 2.64933524e-09 -1.24411622e-09 1.36937617e-09] [-6.71178542e-10 1.48383642e-09 -2.22699943e-09] [ 6.71178542e-10 1.48383642e-09 2.22699943e-09] [-6.71178542e-10 1.48383642e-09 -2.22699943e-09] [ 6.71178542e-10 1.48383642e-09 2.22699943e-09] [ 6.71178542e-10 -1.48383642e-09 2.22699943e-09] [-6.71178542e-10 -1.48383642e-09 -2.22699943e-09] [ 6.71178542e-10 -1.48383642e-09 2.22699943e-09] [-6.71178542e-10 -1.48383642e-09 -2.22699943e-09] [-7.67235947e-10 -1.88627780e-09 7.50271828e-10] [ 7.67235947e-10 -1.88627780e-09 -7.50271828e-10] [-7.67235947e-10 -1.88627780e-09 7.50271828e-10] [ 7.67235947e-10 -1.88627780e-09 -7.50271828e-10] [ 7.67235947e-10 1.88627780e-09 -7.50271828e-10] [-7.67235947e-10 1.88627780e-09 7.50271828e-10] [ 7.67235947e-10 1.88627780e-09 -7.50271828e-10] [-7.67235947e-10 1.88627780e-09 7.50271828e-10] [ 1.70921116e-09 2.33181185e-10 -1.51203880e-09] [-1.70921116e-09 2.33181185e-10 1.51203880e-09] [ 1.70921116e-09 2.33181185e-10 -1.51203880e-09] [-1.70921116e-09 2.33181185e-10 1.51203880e-09] [-1.70921116e-09 -2.33181185e-10 1.51203880e-09] [ 1.70921116e-09 -2.33181185e-10 -1.51203880e-09] [-1.70921116e-09 -2.33181185e-10 1.51203880e-09] [ 1.70921116e-09 -2.33181185e-10 -1.51203880e-09] [-2.20645838e-09 -2.10652754e-09 -1.01276742e-09] [ 2.20645838e-09 -2.10652754e-09 1.01276742e-09] [-2.20645838e-09 -2.10652754e-09 -1.01276742e-09] [ 2.20645838e-09 -2.10652754e-09 1.01276742e-09] [ 2.20645838e-09 2.10652754e-09 1.01276742e-09] [-2.20645838e-09 2.10652754e-09 -1.01276742e-09] [ 2.20645838e-09 2.10652754e-09 1.01276742e-09] [-2.20645838e-09 2.10652754e-09 -1.01276742e-09] [-4.53373901e-10 2.08571813e-10 -3.66634075e-09] [ 4.53373901e-10 2.08571813e-10 3.66634075e-09] [-4.53373901e-10 2.08571813e-10 -3.66634075e-09] [ 4.53373901e-10 2.08571813e-10 3.66634075e-09] [ 4.53373901e-10 -2.08571813e-10 3.66634075e-09] [-4.53373901e-10 -2.08571813e-10 -3.66634075e-09] [ 4.53373901e-10 -2.08571813e-10 3.66634075e-09] [-4.53373901e-10 -2.08571813e-10 -3.66634075e-09] [-4.32369717e-09 8.16369702e-11 -1.37270175e-09] [ 4.32369717e-09 8.16369702e-11 1.37270175e-09] [-4.32369717e-09 8.16369702e-11 -1.37270175e-09] [ 4.32369717e-09 8.16369702e-11 1.37270175e-09] [ 4.32369717e-09 -8.16369702e-11 1.37270175e-09] [-4.32369717e-09 -8.16369702e-11 -1.37270175e-09] [ 4.32369717e-09 -8.16369702e-11 1.37270175e-09] [-4.32369717e-09 -8.16369702e-11 -1.37270175e-09] [-1.73430502e-09 -2.45797464e-09 2.75459247e-09] [ 1.73430502e-09 -2.45797464e-09 -2.75459247e-09] [-1.73430502e-09 -2.45797464e-09 2.75459247e-09] [ 1.73430502e-09 -2.45797464e-09 -2.75459247e-09] [ 1.73430502e-09 2.45797464e-09 -2.75459247e-09] [-1.73430502e-09 2.45797464e-09 2.75459247e-09] [ 1.73430502e-09 2.45797464e-09 -2.75459247e-09] [-1.73430502e-09 2.45797464e-09 2.75459247e-09]] stress = [-4.30815838e-11 -6.06795026e-12 1.68943313e-11 2.18416843e-31 1.31429340e-11 -6.76315257e-31] energy per atom = -4.580723896137707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0