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 16:11:00 -748.376220 1.9688 BFGS: 1 16:11:00 -748.895812 0.4100 BFGS: 2 16:11:01 -749.010798 0.2966 BFGS: 3 16:11:01 -749.168242 0.2900 BFGS: 4 16:11:01 -749.223649 0.2933 BFGS: 5 16:11:01 -749.314344 0.2981 BFGS: 6 16:11:02 -749.361738 0.3007 BFGS: 7 16:11:02 -749.402562 0.3023 BFGS: 8 16:11:02 -749.430896 0.3000 BFGS: 9 16:11:02 -749.473573 0.2958 BFGS: 10 16:11:02 -749.526676 0.2897 BFGS: 11 16:11:03 -749.575495 0.2832 BFGS: 12 16:11:03 -749.622466 0.2757 BFGS: 13 16:11:03 -749.667190 0.2672 BFGS: 14 16:11:03 -749.708927 0.2580 BFGS: 15 16:11:04 -749.747348 0.2481 BFGS: 16 16:11:04 -749.782705 0.2381 BFGS: 17 16:11:04 -749.815664 0.2283 BFGS: 18 16:11:05 -749.846999 0.2188 BFGS: 19 16:11:05 -749.877343 0.2098 BFGS: 20 16:11:06 -749.907100 0.2014 BFGS: 21 16:11:06 -749.936467 0.1937 BFGS: 22 16:11:07 -749.965499 0.1865 BFGS: 23 16:11:07 -749.994179 0.1799 BFGS: 24 16:11:08 -750.022461 0.1737 BFGS: 25 16:11:08 -750.050309 0.1680 BFGS: 26 16:11:08 -750.077707 0.1627 BFGS: 27 16:11:09 -750.104668 0.1577 BFGS: 28 16:11:09 -750.131226 0.1530 BFGS: 29 16:11:09 -750.157435 0.1486 BFGS: 30 16:11:10 -750.183356 0.1444 BFGS: 31 16:11:10 -750.209054 0.1491 BFGS: 32 16:11:10 -750.234587 0.1612 BFGS: 33 16:11:11 -750.260006 0.1726 BFGS: 34 16:11:11 -750.285352 0.1828 BFGS: 35 16:11:12 -750.310654 0.1915 BFGS: 36 16:11:12 -750.335925 0.1985 BFGS: 37 16:11:13 -750.361168 0.2036 BFGS: 38 16:11:13 -750.386372 0.2066 BFGS: 39 16:11:13 -750.411512 0.2073 BFGS: 40 16:11:14 -750.436548 0.2056 BFGS: 41 16:11:14 -750.461429 0.2014 BFGS: 42 16:11:14 -750.486089 0.1944 BFGS: 43 16:11:15 -750.510450 0.1847 BFGS: 44 16:11:15 -750.534425 0.1722 BFGS: 45 16:11:15 -750.557919 0.1569 BFGS: 46 16:11:15 -750.580838 0.1392 BFGS: 47 16:11:16 -750.603102 0.1200 BFGS: 48 16:11:16 -750.624661 0.1178 BFGS: 49 16:11:16 -750.645529 0.1146 BFGS: 50 16:11:17 -750.665834 0.1077 BFGS: 51 16:11:17 -750.686023 0.1025 BFGS: 52 16:11:17 -750.705247 0.1149 BFGS: 53 16:11:18 -750.724739 0.1307 BFGS: 54 16:11:18 -750.745407 0.1431 BFGS: 55 16:11:18 -750.769311 0.1396 BFGS: 56 16:11:19 -750.791986 0.1184 BFGS: 57 16:11:19 -750.821403 0.1255 BFGS: 58 16:11:19 -750.837031 0.1122 BFGS: 59 16:11:20 -750.851969 0.1190 BFGS: 60 16:11:20 -750.872130 0.1078 BFGS: 61 16:11:20 -750.887820 0.1169 BFGS: 62 16:11:21 -750.903361 0.1301 BFGS: 63 16:11:21 -750.920396 0.1374 BFGS: 64 16:11:22 -750.939839 0.1379 BFGS: 65 16:11:22 -750.962287 0.1303 BFGS: 66 16:11:22 -750.988214 0.1132 BFGS: 67 16:11:23 -751.018136 0.1059 BFGS: 68 16:11:24 -751.048226 0.0941 BFGS: 69 16:11:24 -751.066414 0.0877 BFGS: 70 16:11:25 -751.087846 0.1183 BFGS: 71 16:11:26 -751.097942 0.1021 BFGS: 72 16:11:26 -751.109317 0.0550 BFGS: 73 16:11:26 -751.117183 0.0653 BFGS: 74 16:11:27 -751.123949 0.0861 BFGS: 75 16:11:27 -751.130223 0.0769 BFGS: 76 16:11:27 -751.137349 0.0649 BFGS: 77 16:11:28 -751.144276 0.0669 BFGS: 78 16:11:28 -751.151387 0.0748 BFGS: 79 16:11:28 -751.159422 0.0718 BFGS: 80 16:11:29 -751.167635 0.0664 BFGS: 81 16:11:29 -751.173383 0.0498 BFGS: 82 16:11:30 -751.177982 0.0505 BFGS: 83 16:11:30 -751.181950 0.0630 BFGS: 84 16:11:31 -751.185740 0.0604 BFGS: 85 16:11:31 -751.190212 0.0565 BFGS: 86 16:11:32 -751.194714 0.0544 BFGS: 87 16:11:32 -751.198839 0.0536 BFGS: 88 16:11:32 -751.203002 0.0571 BFGS: 89 16:11:33 -751.207317 0.0644 BFGS: 90 16:11:33 -751.211013 0.0612 BFGS: 91 16:11:33 -751.214327 0.0422 BFGS: 92 16:11:34 -751.216736 0.0339 BFGS: 93 16:11:34 -751.218278 0.0228 BFGS: 94 16:11:34 -751.219361 0.0268 BFGS: 95 16:11:35 -751.220583 0.0332 BFGS: 96 16:11:35 -751.221885 0.0302 BFGS: 97 16:11:35 -751.223564 0.0285 BFGS: 98 16:11:36 -751.225465 0.0314 BFGS: 99 16:11:36 -751.227365 0.0343 BFGS: 100 16:11:36 -751.228918 0.0342 BFGS: 101 16:11:37 -751.229994 0.0242 BFGS: 102 16:11:37 -751.230642 0.0146 BFGS: 103 16:11:37 -751.231047 0.0155 BFGS: 104 16:11:38 -751.231379 0.0177 BFGS: 105 16:11:38 -751.231705 0.0140 BFGS: 106 16:11:39 -751.232009 0.0135 BFGS: 107 16:11:39 -751.232265 0.0148 BFGS: 108 16:11:39 -751.232483 0.0141 BFGS: 109 16:11:40 -751.232707 0.0142 BFGS: 110 16:11:40 -751.232981 0.0142 BFGS: 111 16:11:40 -751.233326 0.0162 BFGS: 112 16:11:41 -751.233712 0.0174 BFGS: 113 16:11:41 -751.234053 0.0124 BFGS: 114 16:11:41 -751.234274 0.0117 BFGS: 115 16:11:42 -751.234391 0.0114 BFGS: 116 16:11:42 -751.234461 0.0112 BFGS: 117 16:11:43 -751.234522 0.0111 BFGS: 118 16:11:43 -751.234593 0.0110 BFGS: 119 16:11:43 -751.234689 0.0109 BFGS: 120 16:11:44 -751.234824 0.0140 BFGS: 121 16:11:44 -751.234995 0.0140 BFGS: 122 16:11:44 -751.235157 0.0103 BFGS: 123 16:11:45 -751.235259 0.0103 BFGS: 124 16:11:45 -751.235308 0.0103 BFGS: 125 16:11:46 -751.235340 0.0104 BFGS: 126 16:11:46 -751.235380 0.0104 BFGS: 127 16:11:46 -751.235441 0.0105 BFGS: 128 16:11:47 -751.235534 0.0106 BFGS: 129 16:11:47 -751.235661 0.0119 BFGS: 130 16:11:47 -751.235795 0.0109 BFGS: 131 16:11:48 -751.235895 0.0109 BFGS: 132 16:11:48 -751.235954 0.0109 BFGS: 133 16:11:48 -751.235995 0.0108 BFGS: 134 16:11:49 -751.236040 0.0106 BFGS: 135 16:11:49 -751.236099 0.0104 BFGS: 136 16:11:49 -751.236173 0.0100 BFGS: 137 16:11:50 -751.236261 0.0096 BFGS: 138 16:11:50 -751.236349 0.0091 BFGS: 139 16:11:50 -751.236427 0.0088 BFGS: 140 16:11:51 -751.236487 0.0085 BFGS: 141 16:11:51 -751.236531 0.0084 BFGS: 142 16:11:52 -751.236570 0.0082 BFGS: 143 16:11:52 -751.236618 0.0080 BFGS: 144 16:11:52 -751.236690 0.0088 BFGS: 145 16:11:53 -751.236805 0.0121 BFGS: 146 16:11:53 -751.236978 0.0132 BFGS: 147 16:11:53 -751.237200 0.0108 BFGS: 148 16:11:54 -751.237422 0.0111 BFGS: 149 16:11:54 -751.237584 0.0101 BFGS: 150 16:11:54 -751.237679 0.0068 BFGS: 151 16:11:55 -751.237735 0.0054 BFGS: 152 16:11:55 -751.237776 0.0051 BFGS: 153 16:11:56 -751.237814 0.0048 BFGS: 154 16:11:56 -751.237857 0.0051 BFGS: 155 16:11:56 -751.237913 0.0060 BFGS: 156 16:11:57 -751.237992 0.0068 BFGS: 157 16:11:57 -751.238098 0.0073 BFGS: 158 16:11:57 -751.238219 0.0080 BFGS: 159 16:11:58 -751.238326 0.0073 BFGS: 160 16:11:58 -751.238399 0.0054 BFGS: 161 16:11:58 -751.238438 0.0034 BFGS: 162 16:11:59 -751.238459 0.0032 BFGS: 163 16:11:59 -751.238470 0.0026 BFGS: 164 16:11:59 -751.238480 0.0024 BFGS: 165 16:12:00 -751.238494 0.0028 BFGS: 166 16:12:00 -751.238517 0.0041 BFGS: 167 16:12:00 -751.238552 0.0054 BFGS: 168 16:12:01 -751.238594 0.0054 BFGS: 169 16:12:01 -751.238630 0.0044 BFGS: 170 16:12:02 -751.238653 0.0029 BFGS: 171 16:12:02 -751.238666 0.0019 BFGS: 172 16:12:02 -751.238672 0.0021 BFGS: 173 16:12:02 -751.238675 0.0015 BFGS: 174 16:12:03 -751.238677 0.0009 BFGS: 175 16:12:03 -751.238679 0.0011 BFGS: 176 16:12:03 -751.238681 0.0016 BFGS: 177 16:12:04 -751.238684 0.0020 BFGS: 178 16:12:05 -751.238689 0.0021 BFGS: 179 16:12:05 -751.238697 0.0028 BFGS: 180 16:12:05 -751.238705 0.0026 BFGS: 181 16:12:06 -751.238711 0.0016 BFGS: 182 16:12:06 -751.238713 0.0007 BFGS: 183 16:12:07 -751.238713 0.0005 BFGS: 184 16:12:07 -751.238714 0.0004 BFGS: 185 16:12:07 -751.238714 0.0004 BFGS: 186 16:12:07 -751.238714 0.0004 BFGS: 187 16:12:08 -751.238715 0.0006 BFGS: 188 16:12:08 -751.238715 0.0008 BFGS: 189 16:12:08 -751.238716 0.0009 BFGS: 190 16:12:09 -751.238717 0.0008 BFGS: 191 16:12:09 -751.238718 0.0005 BFGS: 192 16:12:10 -751.238718 0.0003 BFGS: 193 16:12:10 -751.238718 0.0002 BFGS: 194 16:12:11 -751.238718 0.0001 BFGS: 195 16:12:11 -751.238718 0.0002 BFGS: 196 16:12:12 -751.238718 0.0002 BFGS: 197 16:12:12 -751.238718 0.0002 BFGS: 198 16:12:12 -751.238719 0.0003 BFGS: 199 16:12:13 -751.238719 0.0002 BFGS: 200 16:12:13 -751.238719 0.0002 BFGS: 201 16:12:13 -751.238719 0.0001 BFGS: 202 16:12:14 -751.238719 0.0001 BFGS: 203 16:12:14 -751.238719 0.0001 BFGS: 204 16:12:14 -751.238719 0.0001 BFGS: 205 16:12:15 -751.238719 0.0001 BFGS: 206 16:12:15 -751.238719 0.0001 BFGS: 207 16:12:15 -751.238719 0.0001 BFGS: 208 16:12:16 -751.238719 0.0001 BFGS: 209 16:12:16 -751.238719 0.0001 BFGS: 210 16:12:16 -751.238719 0.0001 BFGS: 211 16:12:17 -751.238719 0.0001 BFGS: 212 16:12:17 -751.238719 0.0001 BFGS: 213 16:12:17 -751.238719 0.0001 BFGS: 214 16:12:18 -751.238719 0.0001 BFGS: 215 16:12:18 -751.238719 0.0001 BFGS: 216 16:12:18 -751.238719 0.0001 BFGS: 217 16:12:19 -751.238719 0.0001 BFGS: 218 16:12:19 -751.238719 0.0001 BFGS: 219 16:12:19 -751.238719 0.0001 BFGS: 220 16:12:20 -751.238719 0.0001 BFGS: 221 16:12:20 -751.238719 0.0001 BFGS: 222 16:12:20 -751.238719 0.0001 BFGS: 223 16:12:21 -751.238719 0.0001 BFGS: 224 16:12:21 -751.238719 0.0001 BFGS: 225 16:12:21 -751.238719 0.0001 BFGS: 226 16:12:22 -751.238719 0.0002 BFGS: 227 16:12:22 -751.238719 0.0002 BFGS: 228 16:12:23 -751.238719 0.0001 BFGS: 229 16:12:23 -751.238719 0.0000 BFGS: 230 16:12:23 -751.238719 0.0000 BFGS: 231 16:12:24 -751.238719 0.0000 BFGS: 232 16:12:24 -751.238719 0.0000 BFGS: 233 16:12:24 -751.238719 0.0000 BFGS: 234 16:12:25 -751.238719 0.0000 BFGS: 235 16:12:25 -751.238719 0.0000 BFGS: 236 16:12:25 -751.238719 0.0000 BFGS: 237 16:12:26 -751.238719 0.0000 BFGS: 238 16:12:26 -751.238719 0.0000 BFGS: 239 16:12:26 -751.238719 0.0000 BFGS: 240 16:12:27 -751.238719 0.0000 BFGS: 241 16:12:27 -751.238719 0.0000 BFGS: 242 16:12:27 -751.238719 0.0000 BFGS: 243 16:12:27 -751.238719 0.0000 BFGS: 244 16:12:28 -751.238719 0.0000 BFGS: 245 16:12:28 -751.238719 0.0000 BFGS: 246 16:12:28 -751.238719 0.0000 BFGS: 247 16:12:29 -751.238719 0.0000 BFGS: 248 16:12:29 -751.238719 0.0000 BFGS: 249 16:12:29 -751.238719 0.0000 BFGS: 250 16:12:30 -751.238719 0.0000 BFGS: 251 16:12:30 -751.238719 0.0000 BFGS: 252 16:12:30 -751.238719 0.0000 BFGS: 253 16:12:31 -751.238719 0.0000 BFGS: 254 16:12:31 -751.238719 0.0000 BFGS: 255 16:12:32 -751.238719 0.0000 BFGS: 256 16:12:32 -751.238719 0.0000 BFGS: 257 16:12:33 -751.238719 0.0000 BFGS: 258 16:12:33 -751.238719 0.0000 BFGS: 259 16:12:33 -751.238719 0.0000 BFGS: 260 16:12:34 -751.238719 0.0000 BFGS: 261 16:12:34 -751.238719 0.0000 BFGS: 262 16:12:34 -751.238719 0.0000 BFGS: 263 16:12:35 -751.238719 0.0000 BFGS: 264 16:12:35 -751.238719 0.0000 BFGS: 265 16:12:36 -751.238719 0.0000 BFGS: 266 16:12:36 -751.238719 0.0000 BFGS: 267 16:12:36 -751.238719 0.0000 BFGS: 268 16:12:37 -751.238719 0.0000 BFGS: 269 16:12:37 -751.238719 0.0000 BFGS: 270 16:12:38 -751.238719 0.0000 BFGS: 271 16:12:38 -751.238719 0.0000 BFGS: 272 16:12:38 -751.238719 0.0000 BFGS: 273 16:12:39 -751.238719 0.0000 BFGS: 274 16:12:39 -751.238719 0.0000 BFGS: 275 16:12:39 -751.238719 0.0000 BFGS: 276 16:12:40 -751.238719 0.0000 BFGS: 277 16:12:40 -751.238719 0.0000 BFGS: 278 16:12:40 -751.238719 0.0000 BFGS: 279 16:12:41 -751.238719 0.0000 BFGS: 280 16:12:41 -751.238719 0.0000 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 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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 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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] 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-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