element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 18:56:35 -1105.043369 1.864731 BFGS: 1 18:56:37 -1105.960646 6.071462 BFGS: 2 18:56:38 -1104.335253 12.072592 BFGS: 3 18:56:39 -1105.157286 12.351249 BFGS: 4 18:56:40 -1105.978403 1.728028 BFGS: 5 18:56:43 -1106.964661 1.284751 BFGS: 6 18:56:44 -1105.463650 10.547810 BFGS: 7 18:56:45 -1107.842839 1.479028 BFGS: 8 18:56:47 -1107.973124 1.089063 BFGS: 9 18:56:49 -1107.923959 6.284291 BFGS: 10 18:56:52 -1108.233173 0.706856 BFGS: 11 18:56:54 -1108.349307 0.742209 BFGS: 12 18:56:55 -1108.566856 0.829780 BFGS: 13 18:56:56 -1108.671062 0.631826 BFGS: 14 18:56:58 -1108.727603 0.767429 BFGS: 15 18:56:59 -1108.818268 0.320650 BFGS: 16 18:57:01 -1108.937882 0.387152 BFGS: 17 18:57:02 -1108.991001 0.371741 BFGS: 18 18:57:04 -1109.046864 0.381346 BFGS: 19 18:57:06 -1109.091742 0.309112 BFGS: 20 18:57:08 -1109.143048 0.302910 BFGS: 21 18:57:10 -1109.202862 0.356506 BFGS: 22 18:57:12 -1109.266902 0.356928 BFGS: 23 18:57:16 -1109.326674 0.319206 BFGS: 24 18:57:17 -1109.383108 0.260846 BFGS: 25 18:57:21 -1109.433308 0.235367 BFGS: 26 18:57:23 -1109.478545 0.221197 BFGS: 27 18:57:26 -1109.519755 0.210710 BFGS: 28 18:57:29 -1109.557317 0.215277 BFGS: 29 18:57:32 -1109.591591 0.222326 BFGS: 30 18:57:34 -1109.622719 0.205426 BFGS: 31 18:57:35 -1109.651352 0.197459 BFGS: 32 18:57:37 -1109.678843 0.196070 BFGS: 33 18:57:38 -1109.705531 0.194126 BFGS: 34 18:57:40 -1109.731845 0.193238 BFGS: 35 18:57:42 -1109.759504 0.186989 BFGS: 36 18:57:43 -1109.787827 0.181549 BFGS: 37 18:57:44 -1109.816228 0.175485 BFGS: 38 18:57:46 -1109.844483 0.168782 BFGS: 39 18:57:49 -1109.872358 0.161811 BFGS: 40 18:57:51 -1109.899815 0.160694 BFGS: 41 18:57:52 -1109.926754 0.161667 BFGS: 42 18:57:55 -1109.953153 0.157479 BFGS: 43 18:57:56 -1109.979206 0.157955 BFGS: 44 18:57:59 -1110.003577 0.170834 BFGS: 45 18:58:01 -1110.026497 0.184910 BFGS: 46 18:58:03 -1110.049397 0.197486 BFGS: 47 18:58:05 -1110.071923 0.208516 BFGS: 48 18:58:07 -1110.094080 0.217671 BFGS: 49 18:58:09 -1110.115736 0.224948 BFGS: 50 18:58:12 -1110.136919 0.230277 BFGS: 51 18:58:17 -1110.157717 0.233814 BFGS: 52 18:58:20 -1110.177585 0.235925 BFGS: 53 18:58:22 -1110.197028 0.236592 BFGS: 54 18:58:24 -1110.216081 0.235876 BFGS: 55 18:58:26 -1110.234687 0.233843 BFGS: 56 18:58:32 -1110.252836 0.230579 BFGS: 57 18:58:37 -1110.270532 0.226238 BFGS: 58 18:58:39 -1110.287530 0.220659 BFGS: 59 18:58:41 -1110.304123 0.213933 BFGS: 60 18:58:46 -1110.320503 0.206576 BFGS: 61 18:58:49 -1110.337539 0.198774 BFGS: 62 18:58:50 -1110.353556 0.190211 BFGS: 63 18:58:52 -1110.368962 0.181540 BFGS: 64 18:58:52 -1110.382911 0.173417 BFGS: 65 18:58:54 -1110.396863 0.164207 BFGS: 66 18:58:54 -1110.410753 0.154275 BFGS: 67 18:58:55 -1110.424529 0.144067 BFGS: 68 18:58:56 -1110.438186 0.159030 BFGS: 69 18:58:57 -1110.452912 0.145766 BFGS: 70 18:58:57 -1110.467063 0.132409 BFGS: 71 18:58:58 -1110.480391 0.127023 BFGS: 72 18:58:58 -1110.493368 0.128346 BFGS: 73 18:58:59 -1110.506175 0.129876 BFGS: 74 18:59:00 -1110.518611 0.131187 BFGS: 75 18:59:01 -1110.531325 0.141260 BFGS: 76 18:59:02 -1110.542803 0.143346 BFGS: 77 18:59:03 -1110.554230 0.143705 BFGS: 78 18:59:04 -1110.566044 0.144390 BFGS: 79 18:59:05 -1110.577146 0.144152 BFGS: 80 18:59:09 -1110.588215 0.143851 BFGS: 81 18:59:12 -1110.598971 0.143227 BFGS: 82 18:59:15 -1110.609625 0.142847 BFGS: 83 18:59:16 -1110.619964 0.141709 BFGS: 84 18:59:17 -1110.630329 0.141055 BFGS: 85 18:59:17 -1110.638515 0.136035 BFGS: 86 18:59:19 -1110.648591 0.136324 BFGS: 87 18:59:21 -1110.658024 0.134550 BFGS: 88 18:59:23 -1110.667444 0.132321 BFGS: 89 18:59:25 -1110.676491 0.130007 BFGS: 90 18:59:28 -1110.685548 0.126126 BFGS: 91 18:59:29 -1110.694432 0.121169 BFGS: 92 18:59:31 -1110.703322 0.118169 BFGS: 93 18:59:32 -1110.711561 0.116532 BFGS: 94 18:59:33 -1110.719474 0.114698 BFGS: 95 18:59:35 -1110.727670 0.118277 BFGS: 96 18:59:36 -1110.736111 0.122503 BFGS: 97 18:59:37 -1110.744948 0.126287 BFGS: 98 18:59:38 -1110.754065 0.167738 BFGS: 99 18:59:39 -1110.765089 0.294013 BFGS: 100 18:59:41 -1109.525228 31.534353 BFGS: 101 18:59:42 -1110.710912 1.566519 BFGS: 102 18:59:43 -1110.752223 1.748653 BFGS: 103 18:59:44 -1110.811044 1.872799 BFGS: 104 18:59:45 -1110.854171 1.880381 BFGS: 105 18:59:47 -1110.875976 1.652206 BFGS: 106 18:59:49 -1110.903391 0.738702 BFGS: 107 18:59:50 -1110.933293 1.394682 BFGS: 108 18:59:51 -1110.966395 1.655598 BFGS: 109 18:59:53 -1111.002751 1.529967 BFGS: 110 18:59:54 -1111.029815 1.266183 BFGS: 111 18:59:55 -1111.053196 1.025364 BFGS: 112 18:59:57 -1111.074135 0.838845 BFGS: 113 18:59:58 -1111.095583 0.611883 BFGS: 114 19:00:05 -1111.113099 0.471764 BFGS: 115 19:00:06 -1111.131299 0.267930 BFGS: 116 19:00:08 -1111.146778 0.166696 BFGS: 117 19:00:10 -1111.161623 0.171744 BFGS: 118 19:00:13 -1111.174704 0.175120 BFGS: 119 19:00:15 -1111.187597 0.295227 BFGS: 120 19:00:18 -1111.198927 0.350689 BFGS: 121 19:00:21 -1111.210231 0.484275 BFGS: 122 19:00:25 -1111.220339 0.513986 BFGS: 123 19:00:27 -1111.230429 0.596404 BFGS: 124 19:00:30 -1111.240092 0.581813 BFGS: 125 19:00:32 -1111.256200 0.708130 BFGS: 126 19:00:36 -1111.260337 0.439574 BFGS: 127 19:00:38 -1111.266675 0.218772 BFGS: 128 19:00:39 -1111.272467 0.125102 BFGS: 129 19:00:40 -1111.284770 0.257024 BFGS: 130 19:00:44 -1111.291748 0.231479 BFGS: 131 19:00:45 -1111.296160 0.311635 BFGS: 132 19:00:47 -1111.303091 0.074845 BFGS: 133 19:00:49 -1111.309563 0.068556 BFGS: 134 19:00:50 -1111.312380 0.162680 BFGS: 135 19:00:51 -1111.314374 0.216406 BFGS: 136 19:00:53 -1111.315401 0.235868 BFGS: 137 19:00:53 -1111.317851 0.179946 BFGS: 138 19:00:55 -1111.321919 0.067759 BFGS: 139 19:00:58 -1111.335593 0.160613 BFGS: 140 19:01:00 -1111.338894 0.215741 BFGS: 141 19:01:02 -1111.346327 0.227463 BFGS: 142 19:01:03 -1111.351919 0.124642 BFGS: 143 19:01:04 -1111.359613 0.101466 BFGS: 144 19:01:05 -1111.365411 0.172333 BFGS: 145 19:01:08 -1111.371465 0.227561 BFGS: 146 19:01:10 -1111.378386 0.229911 BFGS: 147 19:01:11 -1111.383359 0.188649 BFGS: 148 19:01:13 -1111.389025 0.163629 BFGS: 149 19:01:15 -1111.392398 0.163144 BFGS: 150 19:01:16 -1111.396034 0.197831 BFGS: 151 19:01:18 -1111.399507 0.198234 BFGS: 152 19:01:19 -1111.401248 0.184503 BFGS: 153 19:01:20 -1111.401773 0.222504 BFGS: 154 19:01:22 -1111.450266 1.281572 BFGS: 155 19:01:23 -1103.047282 36.542580 BFGS: 156 19:01:24 -1111.452247 0.954265 BFGS: 157 19:01:26 -1111.469112 0.991000 BFGS: 158 19:01:27 -1111.482621 0.760075 BFGS: 159 19:01:28 -1111.482108 1.560076 BFGS: 160 19:01:29 -1111.504488 0.176007 BFGS: 161 19:01:31 -1111.509342 0.151333 BFGS: 162 19:01:32 -1111.519014 0.344605 BFGS: 163 19:01:33 -1111.524105 0.268484 BFGS: 164 19:01:34 -1111.534120 0.127339 BFGS: 165 19:01:35 -1111.540912 0.221101 BFGS: 166 19:01:36 -1111.544237 0.226365 BFGS: 167 19:01:40 -1111.548619 0.166332 BFGS: 168 19:01:42 -1111.551406 0.121186 BFGS: 169 19:01:45 -1111.556142 0.206192 BFGS: 170 19:01:47 -1111.561259 0.277529 BFGS: 171 19:01:48 -1111.570476 0.263354 BFGS: 172 19:01:51 -1111.575915 0.138337 BFGS: 173 19:01:53 -1111.578522 0.064812 BFGS: 174 19:01:56 -1111.578720 0.076426 BFGS: 175 19:01:58 -1111.578359 0.085440 BFGS: 176 19:02:00 -1111.578825 0.058537 BFGS: 177 19:02:02 -1111.580841 0.086661 BFGS: 178 19:02:04 -1111.583463 0.089336 BFGS: 179 19:02:06 -1111.586422 0.056140 BFGS: 180 19:02:07 -1111.588142 0.050490 BFGS: 181 19:02:13 -1111.590366 0.066663 BFGS: 182 19:02:15 -1111.591306 0.064642 BFGS: 183 19:02:17 -1111.592144 0.055168 BFGS: 184 19:02:19 -1111.592817 0.046398 BFGS: 185 19:02:23 -1111.594603 0.059770 BFGS: 186 19:02:25 -1111.596883 0.085429 BFGS: 187 19:02:28 -1111.600821 0.074965 BFGS: 188 19:02:30 -1111.605177 0.069434 BFGS: 189 19:02:33 -1111.608996 0.058148 BFGS: 190 19:02:35 -1111.615243 0.219210 BFGS: 191 19:02:39 -1111.615529 0.088726 BFGS: 192 19:02:46 -1111.617207 0.058853 BFGS: 193 19:02:50 -1111.618801 0.062161 BFGS: 194 19:02:53 -1111.621041 0.075399 BFGS: 195 19:02:53 -1111.622959 0.075822 BFGS: 196 19:02:55 -1111.625383 0.066452 BFGS: 197 19:02:57 -1111.627393 0.083293 BFGS: 198 19:02:59 -1111.628977 0.120591 BFGS: 199 19:03:01 -1111.630390 0.151198 BFGS: 200 19:03:03 -1111.630120 0.160851 BFGS: 201 19:03:04 -1111.630957 0.160360 BFGS: 202 19:03:05 -1111.631353 0.145628 BFGS: 203 19:03:07 -1111.631862 0.133830 BFGS: 204 19:03:09 -1111.632738 0.249626 BFGS: 205 19:03:10 -1111.634902 0.456902 BFGS: 206 19:03:12 -1111.639047 0.794157 BFGS: 207 19:03:15 -1111.645084 1.226651 BFGS: 208 19:03:20 -1111.648220 1.309404 BFGS: 209 19:03:22 -1111.647922 0.657976 BFGS: 210 19:03:23 -1111.653618 0.747322 BFGS: 211 19:03:25 -1111.662239 0.571682 BFGS: 212 19:03:28 -1111.671858 0.613687 BFGS: 213 19:03:30 -1111.681132 0.561221 BFGS: 214 19:03:33 -1111.689556 0.314158 BFGS: 215 19:03:34 -1111.700958 0.448296 BFGS: 216 19:03:35 -1111.701795 0.185698 BFGS: 217 19:03:37 -1111.703792 0.230774 BFGS: 218 19:03:38 -1111.706654 0.186292 BFGS: 219 19:03:40 -1111.706823 0.105698 BFGS: 220 19:03:42 -1111.709513 0.106261 BFGS: 221 19:03:44 -1111.711008 0.147931 BFGS: 222 19:03:45 -1111.713798 0.171878 BFGS: 223 19:03:49 -1111.715615 0.118093 BFGS: 224 19:03:52 -1111.717372 0.112304 BFGS: 225 19:03:55 -1111.718327 0.099815 BFGS: 226 19:03:56 -1111.719886 0.145682 BFGS: 227 19:03:58 -1111.721824 0.119562 BFGS: 228 19:04:00 -1111.724624 0.170717 BFGS: 229 19:04:00 -1111.727185 0.171601 BFGS: 230 19:04:01 -1111.728847 0.231168 BFGS: 231 19:04:03 -1111.729193 0.188335 BFGS: 232 19:04:04 -1111.728821 0.206572 BFGS: 233 19:04:06 -1111.728433 0.168865 BFGS: 234 19:04:07 -1111.728586 0.190342 BFGS: 235 19:04:10 -1111.729726 0.169023 BFGS: 236 19:04:12 -1111.732156 0.205053 BFGS: 237 19:04:13 -1111.735469 0.206545 BFGS: 238 19:04:13 -1111.739925 0.240910 BFGS: 239 19:04:14 -1111.744715 0.227639 BFGS: 240 19:04:15 -1111.750088 0.236818 BFGS: 241 19:04:16 -1111.754119 0.218678 BFGS: 242 19:04:17 -1111.756913 0.225836 BFGS: 243 19:04:19 -1111.759043 0.225725 BFGS: 244 19:04:22 -1111.760925 0.229928 BFGS: 245 19:04:24 -1111.762716 0.233278 BFGS: 246 19:04:26 -1111.764570 0.238807 BFGS: 247 19:04:27 -1111.765848 0.245974 BFGS: 248 19:04:28 -1111.767229 0.251317 BFGS: 249 19:04:29 -1111.768782 0.260359 BFGS: 250 19:04:31 -1111.770458 0.269139 BFGS: 251 19:04:32 -1111.772266 0.279113 BFGS: 252 19:04:33 -1111.773246 0.304896 BFGS: 253 19:04:36 -1111.774762 0.311769 BFGS: 254 19:04:37 -1111.776523 0.322471 BFGS: 255 19:04:39 -1111.778515 0.328530 BFGS: 256 19:04:40 -1111.780779 0.333526 BFGS: 257 19:04:41 -1111.783527 0.333896 BFGS: 258 19:04:42 -1111.785510 0.330710 BFGS: 259 19:04:45 -1111.789742 0.272299 BFGS: 260 19:04:47 -1111.789013 0.298347 BFGS: 261 19:04:49 -1111.787840 0.294614 BFGS: 262 19:04:52 -1111.786926 0.301662 BFGS: 263 19:04:57 -1111.786303 0.293448 BFGS: 264 19:05:00 -1111.786021 0.291730 BFGS: 265 19:05:02 -1111.786054 0.284728 BFGS: 266 19:05:04 -1111.786388 0.277769 BFGS: 267 19:05:06 -1111.787016 0.267111 BFGS: 268 19:05:09 -1111.787938 0.255758 BFGS: 269 19:05:11 -1111.789180 0.242959 BFGS: 270 19:05:13 -1111.790719 0.228606 BFGS: 271 19:05:14 -1111.792440 0.212156 BFGS: 272 19:05:15 -1111.794252 0.194625 BFGS: 273 19:05:17 -1111.795410 0.184555 BFGS: 274 19:05:18 -1111.796533 0.169942 BFGS: 275 19:05:20 -1111.797794 0.157373 BFGS: 276 19:05:21 -1111.799024 0.146657 BFGS: 277 19:05:24 -1111.800221 0.137642 BFGS: 278 19:05:26 -1111.801413 0.129829 BFGS: 279 19:05:28 -1111.802889 0.125181 BFGS: 280 19:05:29 -1111.804116 0.120078 BFGS: 281 19:05:31 -1111.805459 0.112766 BFGS: 282 19:05:32 -1111.807039 0.103704 BFGS: 283 19:05:33 -1111.808443 0.096012 BFGS: 284 19:05:33 -1111.810114 0.084607 BFGS: 285 19:05:34 -1111.811672 0.073578 BFGS: 286 19:05:35 -1111.813540 0.058151 BFGS: 287 19:05:36 -1111.814184 0.058894 BFGS: 288 19:05:37 -1111.815277 0.052575 BFGS: 289 19:05:38 -1111.814970 0.061057 BFGS: 290 19:05:39 -1111.815476 0.054687 BFGS: 291 19:05:39 -1111.815680 0.052106 BFGS: 292 19:05:40 -1111.816558 0.042014 BFGS: 293 19:05:41 -1111.817290 0.037446 BFGS: 294 19:05:42 -1111.818082 0.033674 BFGS: 295 19:05:43 -1111.818736 0.032425 BFGS: 296 19:05:44 -1111.819181 0.033119 BFGS: 297 19:05:46 -1111.819232 0.035400 BFGS: 298 19:05:48 -1111.818940 0.036124 BFGS: 299 19:05:49 -1111.818536 0.032452 BFGS: 300 19:05:50 -1111.818076 0.030726 BFGS: 301 19:05:52 -1111.817843 0.040547 BFGS: 302 19:05:52 -1111.817896 0.035846 BFGS: 303 19:05:53 -1111.818245 0.030076 BFGS: 304 19:05:54 -1111.818515 0.025948 BFGS: 305 19:05:54 -1111.818726 0.023823 BFGS: 306 19:05:55 -1111.818698 0.022386 BFGS: 307 19:05:56 -1111.818881 0.027789 BFGS: 308 19:05:58 -1111.819002 0.033587 BFGS: 309 19:06:00 -1111.819555 0.043176 BFGS: 310 19:06:02 -1111.819863 0.049692 BFGS: 311 19:06:03 -1111.820294 0.055592 BFGS: 312 19:06:04 -1111.820281 0.057266 BFGS: 313 19:06:05 -1111.820293 0.059629 BFGS: 314 19:06:06 -1111.820050 0.060273 BFGS: 315 19:06:07 -1111.819928 0.062073 BFGS: 316 19:06:08 -1111.819827 0.063897 BFGS: 317 19:06:09 -1111.819864 0.066416 BFGS: 318 19:06:11 -1111.819975 0.068226 BFGS: 319 19:06:13 -1111.820101 0.068838 BFGS: 320 19:06:14 -1111.820172 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21:10:51 -1111.822476 0.000002 BFGS: 9909 21:10:51 -1111.822476 0.000002 BFGS: 9910 21:10:52 -1111.822476 0.000002 BFGS: 9911 21:10:52 -1111.822476 0.000002 BFGS: 9912 21:10:52 -1111.822476 0.000002 BFGS: 9913 21:10:52 -1111.822476 0.000002 BFGS: 9914 21:10:52 -1111.822476 0.000002 BFGS: 9915 21:10:52 -1111.822476 0.000002 BFGS: 9916 21:10:52 -1111.822476 0.000002 BFGS: 9917 21:10:52 -1111.822476 0.000002 BFGS: 9918 21:10:53 -1111.822476 0.000002 BFGS: 9919 21:10:53 -1111.822476 0.000002 BFGS: 9920 21:10:53 -1111.822476 0.000002 BFGS: 9921 21:10:53 -1111.822476 0.000002 BFGS: 9922 21:10:53 -1111.822476 0.000002 BFGS: 9923 21:10:53 -1111.822476 0.000002 BFGS: 9924 21:10:53 -1111.822476 0.000002 BFGS: 9925 21:10:53 -1111.822476 0.000002 BFGS: 9926 21:10:54 -1111.822476 0.000002 BFGS: 9927 21:10:54 -1111.822476 0.000002 BFGS: 9928 21:10:54 -1111.822476 0.000002 BFGS: 9929 21:10:54 -1111.822476 0.000002 BFGS: 9930 21:10:54 -1111.822476 0.000002 BFGS: 9931 21:10:54 -1111.822476 0.000002 BFGS: 9932 21:10:54 -1111.822476 0.000002 BFGS: 9933 21:10:54 -1111.822476 0.000002 BFGS: 9934 21:10:55 -1111.822476 0.000002 BFGS: 9935 21:10:55 -1111.822476 0.000002 BFGS: 9936 21:10:55 -1111.822476 0.000002 BFGS: 9937 21:10:55 -1111.822476 0.000002 BFGS: 9938 21:10:55 -1111.822476 0.000002 BFGS: 9939 21:10:55 -1111.822476 0.000002 BFGS: 9940 21:10:55 -1111.822476 0.000002 BFGS: 9941 21:10:55 -1111.822476 0.000002 BFGS: 9942 21:10:56 -1111.822476 0.000002 BFGS: 9943 21:10:56 -1111.822476 0.000002 BFGS: 9944 21:10:56 -1111.822476 0.000002 BFGS: 9945 21:10:56 -1111.822476 0.000002 BFGS: 9946 21:10:56 -1111.822476 0.000002 BFGS: 9947 21:10:56 -1111.822476 0.000002 BFGS: 9948 21:10:56 -1111.822476 0.000002 BFGS: 9949 21:10:56 -1111.822476 0.000002 BFGS: 9950 21:10:57 -1111.822476 0.000002 BFGS: 9951 21:10:57 -1111.822476 0.000002 BFGS: 9952 21:10:57 -1111.822476 0.000002 BFGS: 9953 21:10:57 -1111.822476 0.000002 BFGS: 9954 21:10:57 -1111.822476 0.000002 BFGS: 9955 21:10:57 -1111.822476 0.000002 BFGS: 9956 21:10:57 -1111.822476 0.000002 BFGS: 9957 21:10:57 -1111.822476 0.000002 BFGS: 9958 21:10:58 -1111.822476 0.000002 BFGS: 9959 21:10:58 -1111.822476 0.000002 BFGS: 9960 21:10:58 -1111.822476 0.000002 BFGS: 9961 21:10:58 -1111.822476 0.000002 BFGS: 9962 21:10:58 -1111.822476 0.000002 BFGS: 9963 21:10:58 -1111.822476 0.000002 BFGS: 9964 21:10:58 -1111.822476 0.000002 BFGS: 9965 21:10:58 -1111.822476 0.000002 BFGS: 9966 21:10:59 -1111.822476 0.000002 BFGS: 9967 21:10:59 -1111.822476 0.000002 BFGS: 9968 21:10:59 -1111.822476 0.000002 BFGS: 9969 21:10:59 -1111.822476 0.000002 BFGS: 9970 21:10:59 -1111.822476 0.000002 BFGS: 9971 21:10:59 -1111.822476 0.000002 BFGS: 9972 21:10:59 -1111.822476 0.000002 BFGS: 9973 21:10:59 -1111.822476 0.000002 BFGS: 9974 21:10:59 -1111.822476 0.000002 BFGS: 9975 21:11:00 -1111.822476 0.000002 BFGS: 9976 21:11:00 -1111.822476 0.000002 BFGS: 9977 21:11:00 -1111.822476 0.000002 BFGS: 9978 21:11:00 -1111.822476 0.000002 BFGS: 9979 21:11:00 -1111.822476 0.000002 BFGS: 9980 21:11:00 -1111.822476 0.000002 BFGS: 9981 21:11:00 -1111.822476 0.000002 BFGS: 9982 21:11:00 -1111.822476 0.000002 BFGS: 9983 21:11:01 -1111.822476 0.000002 BFGS: 9984 21:11:01 -1111.822476 0.000002 BFGS: 9985 21:11:01 -1111.822476 0.000002 BFGS: 9986 21:11:01 -1111.822476 0.000002 BFGS: 9987 21:11:01 -1111.822476 0.000002 BFGS: 9988 21:11:01 -1111.822476 0.000002 BFGS: 9989 21:11:01 -1111.822476 0.000002 BFGS: 9990 21:11:01 -1111.822476 0.000002 BFGS: 9991 21:11:02 -1111.822476 0.000002 BFGS: 9992 21:11:02 -1111.822476 0.000002 BFGS: 9993 21:11:02 -1111.822476 0.000002 BFGS: 9994 21:11:02 -1111.822476 0.000002 BFGS: 9995 21:11:02 -1111.822476 0.000002 BFGS: 9996 21:11:02 -1111.822476 0.000002 BFGS: 9997 21:11:02 -1111.822476 0.000002 BFGS: 9998 21:11:02 -1111.822476 0.000002 BFGS: 9999 21:11:03 -1111.822476 0.000002 BFGS: 10000 21:11:03 -1111.822476 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.588435433502041e-06 eV/Angstrom Maximum stress component: 1.4831162363022341e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 2.50000000e-01 1.00000000e+00] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 1.00000000e+00] [8.98244568e-01 3.78774050e-32 6.11160532e-01] [1.01755432e-01 1.74459969e-32 3.88839468e-01] [3.98244568e-01 5.00000000e-01 6.11160532e-01] [6.01755432e-01 5.00000000e-01 3.88839468e-01] [2.90213015e-01 1.56734090e-32 4.15865662e-01] [7.09786985e-01 3.15334062e-32 5.84134338e-01] [7.90213015e-01 5.00000000e-01 4.15865662e-01] [2.09786985e-01 5.00000000e-01 5.84134338e-01] [6.29841481e-01 2.27637607e-32 6.88028138e-01] [3.70158519e-01 1.19416449e-32 3.11971862e-01] [1.29841481e-01 5.00000000e-01 6.88028138e-01] [8.70158519e-01 5.00000000e-01 3.11971862e-01] [2.00485827e-01 3.24663472e-32 8.50279609e-01] [7.99514173e-01 4.85129326e-33 1.49720391e-01] [7.00485827e-01 5.00000000e-01 8.50279609e-01] [2.99514173e-01 5.00000000e-01 1.49720391e-01] [4.20673168e-01 2.50028191e-32 7.27879902e-01] [5.79326832e-01 1.04955864e-32 2.72120098e-01] [9.20673168e-01 5.00000000e-01 7.27879902e-01] [7.93268324e-02 5.00000000e-01 2.72120098e-01] [8.49227560e-01 1.50436738e-33 5.72537931e-02] [1.50772440e-01 4.79531680e-32 9.42746207e-01] [3.49227560e-01 5.00000000e-01 5.72537931e-02] [6.50772440e-01 5.00000000e-01 9.42746207e-01] [8.97410602e-01 1.62331736e-32 4.35285455e-01] [1.02589398e-01 2.85479949e-32 5.64714545e-01] [3.97410602e-01 5.00000000e-01 4.35285455e-01] [6.02589398e-01 5.00000000e-01 5.64714545e-01] [1.33524415e-01 1.99590663e-01 3.01151591e-01] [8.66475585e-01 1.99590663e-01 6.98848409e-01] [6.33524415e-01 6.99590663e-01 3.01151591e-01] [3.66475585e-01 6.99590663e-01 6.98848409e-01] [8.66475585e-01 8.00409337e-01 6.98848409e-01] [1.33524415e-01 8.00409337e-01 3.01151591e-01] [3.66475585e-01 3.00409337e-01 6.98848409e-01] [6.33524415e-01 3.00409337e-01 3.01151591e-01] [5.75799410e-01 7.89230445e-01 8.92031125e-01] [4.24200590e-01 7.89230445e-01 1.07968875e-01] [7.57994096e-02 2.89230445e-01 8.92031125e-01] [9.24200590e-01 2.89230445e-01 1.07968875e-01] [4.24200590e-01 2.10769555e-01 1.07968875e-01] [5.75799410e-01 2.10769555e-01 8.92031125e-01] [9.24200590e-01 7.10769555e-01 1.07968875e-01] [7.57994096e-02 7.10769555e-01 8.92031125e-01] [3.33044286e-01 2.21295850e-01 5.18324541e-01] [6.66955714e-01 2.21295850e-01 4.81675459e-01] [8.33044286e-01 7.21295850e-01 5.18324541e-01] [1.66955714e-01 7.21295850e-01 4.81675459e-01] [6.66955714e-01 7.78704150e-01 4.81675459e-01] [3.33044286e-01 7.78704150e-01 5.18324541e-01] [1.66955714e-01 2.78704150e-01 4.81675459e-01] [8.33044286e-01 2.78704150e-01 5.18324541e-01] [7.33408675e-01 1.93495494e-01 8.96126911e-01] [2.66591325e-01 1.93495494e-01 1.03873089e-01] [2.33408675e-01 6.93495494e-01 8.96126911e-01] [7.66591325e-01 6.93495494e-01 1.03873089e-01] [2.66591325e-01 8.06504506e-01 1.03873089e-01] [7.33408675e-01 8.06504506e-01 8.96126911e-01] [7.66591325e-01 3.06504506e-01 1.03873089e-01] [2.33408675e-01 3.06504506e-01 8.96126911e-01] [4.92158034e-01 2.33534084e-01 5.48266409e-01] [5.07841966e-01 2.33534084e-01 4.51733591e-01] [9.92158034e-01 7.33534084e-01 5.48266409e-01] [7.84196644e-03 7.33534084e-01 4.51733591e-01] [5.07841966e-01 7.66465916e-01 4.51733591e-01] [4.92158034e-01 7.66465916e-01 5.48266409e-01] [7.84196644e-03 2.66465916e-01 4.51733591e-01] [9.92158034e-01 2.66465916e-01 5.48266409e-01] [3.33536333e-01 2.22140977e-01 3.42724572e-01] [6.66463667e-01 2.22140977e-01 6.57275428e-01] [8.33536333e-01 7.22140977e-01 3.42724572e-01] [1.66463667e-01 7.22140977e-01 6.57275428e-01] [6.66463667e-01 7.77859023e-01 6.57275428e-01] [3.33536333e-01 7.77859023e-01 3.42724572e-01] [1.66463667e-01 2.77859023e-01 6.57275428e-01] [8.33536333e-01 2.77859023e-01 3.42724572e-01] [6.80136939e-01 2.94912390e-01 7.61042715e-01] [3.19863061e-01 2.94912390e-01 2.38957285e-01] [1.80136939e-01 7.94912390e-01 7.61042715e-01] [8.19863061e-01 7.94912390e-01 2.38957285e-01] [3.19863061e-01 7.05087610e-01 2.38957285e-01] [6.80136939e-01 7.05087610e-01 7.61042715e-01] [8.19863061e-01 2.05087610e-01 2.38957285e-01] [1.80136939e-01 2.05087610e-01 7.61042715e-01] [2.93575835e-01 3.03835084e-01 3.95338488e-01] [7.06424165e-01 3.03835084e-01 6.04661512e-01] [7.93575835e-01 8.03835084e-01 3.95338488e-01] [2.06424165e-01 8.03835084e-01 6.04661512e-01] [7.06424165e-01 6.96164916e-01 6.04661512e-01] [2.93575835e-01 6.96164916e-01 3.95338488e-01] [2.06424165e-01 1.96164916e-01 6.04661512e-01] [7.93575835e-01 1.96164916e-01 3.95338488e-01] [4.69396673e-01 2.35167564e-01 7.16205787e-01] [5.30603327e-01 2.35167564e-01 2.83794213e-01] [9.69396673e-01 7.35167564e-01 7.16205787e-01] [3.06033274e-02 7.35167564e-01 2.83794213e-01] [5.30603327e-01 7.64832436e-01 2.83794213e-01] [4.69396673e-01 7.64832436e-01 7.16205787e-01] [3.06033274e-02 2.64832436e-01 2.83794213e-01] [9.69396673e-01 2.64832436e-01 7.16205787e-01] [5.35760359e-01 3.09042678e-01 6.94588053e-01] [4.64239641e-01 3.09042678e-01 3.05411947e-01] [3.57603587e-02 8.09042678e-01 6.94588053e-01] [9.64239641e-01 8.09042678e-01 3.05411947e-01] [4.64239641e-01 6.90957322e-01 3.05411947e-01] [5.35760359e-01 6.90957322e-01 6.94588053e-01] [9.64239641e-01 1.90957322e-01 3.05411947e-01] [3.57603587e-02 1.90957322e-01 6.94588053e-01] [3.76157241e-01 3.13402204e-01 4.28276814e-01] [6.23842759e-01 3.13402204e-01 5.71723186e-01] [8.76157241e-01 8.13402204e-01 4.28276814e-01] [1.23842759e-01 8.13402204e-01 5.71723186e-01] [6.23842759e-01 6.86597796e-01 5.71723186e-01] [3.76157241e-01 6.86597796e-01 4.28276814e-01] [1.23842759e-01 1.86597796e-01 5.71723186e-01] [8.76157241e-01 1.86597796e-01 4.28276814e-01] [4.33131600e-01 3.17891287e-01 6.34626578e-01] [5.66868400e-01 3.17891287e-01 3.65373422e-01] [9.33131600e-01 8.17891287e-01 6.34626578e-01] [6.68684003e-02 8.17891287e-01 3.65373422e-01] [5.66868400e-01 6.82108713e-01 3.65373422e-01] [4.33131600e-01 6.82108713e-01 6.34626578e-01] [6.68684003e-02 1.82108713e-01 3.65373422e-01] [9.33131600e-01 1.82108713e-01 6.34626578e-01] [2.61975129e-01 1.79570567e-01 4.06636417e-01] [7.38024871e-01 1.79570567e-01 5.93363583e-01] [7.61975129e-01 6.79570567e-01 4.06636417e-01] [2.38024871e-01 6.79570567e-01 5.93363583e-01] [7.38024871e-01 8.20429433e-01 5.93363583e-01] [2.61975129e-01 8.20429433e-01 4.06636417e-01] [2.38024871e-01 3.20429433e-01 5.93363583e-01] [7.61975129e-01 3.20429433e-01 4.06636417e-01] [6.20183933e-01 1.87997312e-01 6.66343159e-01] [3.79816067e-01 1.87997312e-01 3.33656841e-01] [1.20183933e-01 6.87997312e-01 6.66343159e-01] [8.79816067e-01 6.87997312e-01 3.33656841e-01] [3.79816067e-01 8.12002688e-01 3.33656841e-01] [6.20183933e-01 8.12002688e-01 6.66343159e-01] [8.79816067e-01 3.12002688e-01 3.33656841e-01] [1.20183933e-01 3.12002688e-01 6.66343159e-01] [6.64537729e-01 3.21162402e-01 8.01927602e-01] [3.35462271e-01 3.21162402e-01 1.98072398e-01] [1.64537729e-01 8.21162402e-01 8.01927602e-01] [8.35462271e-01 8.21162402e-01 1.98072398e-01] [3.35462271e-01 6.78837598e-01 1.98072398e-01] [6.64537729e-01 6.78837598e-01 8.01927602e-01] [8.35462271e-01 1.78837598e-01 1.98072398e-01] [1.64537729e-01 1.78837598e-01 8.01927602e-01] [4.57503651e-01 8.14081104e-01 7.59039450e-01] [5.42496349e-01 8.14081104e-01 2.40960550e-01] [9.57503651e-01 3.14081104e-01 7.59039450e-01] [4.24963493e-02 3.14081104e-01 2.40960550e-01] [5.42496349e-01 1.85918896e-01 2.40960550e-01] [4.57503651e-01 1.85918896e-01 7.59039450e-01] [4.24963493e-02 6.85918896e-01 2.40960550e-01] [9.57503651e-01 6.85918896e-01 7.59039450e-01] [8.15189616e-01 1.83775197e-01 1.56736690e-02] [1.84810384e-01 1.83775197e-01 9.84326331e-01] [3.15189616e-01 6.83775197e-01 1.56736690e-02] [6.84810384e-01 6.83775197e-01 9.84326331e-01] [1.84810384e-01 8.16224803e-01 9.84326331e-01] [8.15189616e-01 8.16224803e-01 1.56736690e-02] [6.84810384e-01 3.16224803e-01 9.84326331e-01] [3.15189616e-01 3.16224803e-01 1.56736690e-02]] cellpar = Cell([[28.97329449578878, -2.6163708586579563e-18, -0.38365585842435296], [4.0758000817975033e-19, 8.257456462003333, -8.861338067242321e-18], [-25.74981965762456, -1.007055487466403e-17, 12.257963058899694]]) forces = [[-1.58035444e-44 -3.20175370e-25 3.43590330e-43] [ 2.99576844e-24 8.53800987e-25 -3.96690860e-26] [ 8.98730531e-24 2.13450247e-25 -1.19007258e-25] [-1.19830737e-23 1.08210562e-42 1.58676344e-25] [-6.20221418e-07 3.59826099e-26 2.74643754e-08] [ 6.20221418e-07 -3.59826099e-26 -2.74643754e-08] [-6.20221418e-07 3.59826099e-26 2.74643754e-08] [ 6.20221418e-07 -3.59826099e-26 -2.74643754e-08] [ 9.45805903e-07 -1.09723520e-25 1.08512145e-08] [-9.45805903e-07 1.09723520e-25 -1.08512145e-08] [ 9.45805903e-07 -1.09723520e-25 1.08512145e-08] [-9.45805903e-07 1.09723520e-25 -1.08512145e-08] [ 1.39605471e-08 3.00350164e-26 -3.02716172e-08] [-1.39605471e-08 -3.00350164e-26 3.02716172e-08] [ 1.39605471e-08 3.00350164e-26 -3.02716172e-08] [-1.39605471e-08 -3.00350164e-26 3.02716172e-08] [-1.43239687e-07 -3.55998325e-25 3.56578297e-07] [ 1.43239687e-07 3.55998325e-25 -3.56578297e-07] [-1.43239687e-07 -3.55998325e-25 3.56578297e-07] [ 1.43239687e-07 3.55998325e-25 -3.56578297e-07] [ 5.24802879e-07 -6.92136373e-25 6.12889696e-07] [-5.24802879e-07 6.92136373e-25 -6.12889696e-07] [ 5.24802879e-07 -6.92136373e-25 6.12889696e-07] [-5.24802879e-07 6.92136373e-25 -6.12889696e-07] [ 1.25419521e-07 6.31036935e-25 -6.19209278e-07] [-1.25419521e-07 -6.31036935e-25 6.19209278e-07] [ 1.25419521e-07 6.31036935e-25 -6.19209278e-07] [-1.25419521e-07 -6.31036935e-25 6.19209278e-07] [ 7.10635478e-08 -1.94346159e-26 1.15735179e-08] [-7.10635478e-08 1.94346159e-26 -1.15735179e-08] [ 7.10635478e-08 -1.94346159e-26 1.15735179e-08] [-7.10635478e-08 1.94346159e-26 -1.15735179e-08] [-4.39506478e-07 -5.54416555e-08 -5.91510700e-07] [ 4.39506478e-07 -5.54416555e-08 5.91510700e-07] [-4.39506478e-07 -5.54416555e-08 -5.91510700e-07] [ 4.39506478e-07 -5.54416555e-08 5.91510700e-07] [ 4.39506478e-07 5.54416555e-08 5.91510700e-07] [-4.39506478e-07 5.54416555e-08 -5.91510700e-07] [ 4.39506478e-07 5.54416555e-08 5.91510700e-07] [-4.39506478e-07 5.54416555e-08 -5.91510700e-07] [ 4.69504714e-07 -3.48677734e-07 -1.90082495e-08] [-4.69504714e-07 -3.48677734e-07 1.90082495e-08] [ 4.69504714e-07 -3.48677734e-07 -1.90082495e-08] [-4.69504714e-07 -3.48677734e-07 1.90082495e-08] [-4.69504714e-07 3.48677734e-07 1.90082495e-08] [ 4.69504714e-07 3.48677734e-07 -1.90082495e-08] [-4.69504714e-07 3.48677734e-07 1.90082495e-08] [ 4.69504714e-07 3.48677734e-07 -1.90082495e-08] [-3.75540188e-07 -4.24921533e-08 2.99106521e-07] [ 3.75540188e-07 -4.24921533e-08 -2.99106521e-07] [-3.75540188e-07 -4.24921533e-08 2.99106521e-07] [ 3.75540188e-07 -4.24921533e-08 -2.99106521e-07] [ 3.75540188e-07 4.24921533e-08 -2.99106521e-07] [-3.75540188e-07 4.24921533e-08 2.99106521e-07] [ 3.75540188e-07 4.24921533e-08 -2.99106521e-07] [-3.75540188e-07 4.24921533e-08 2.99106521e-07] [-2.27425228e-07 2.05085809e-08 5.57336011e-07] [ 2.27425228e-07 2.05085809e-08 -5.57336011e-07] [-2.27425228e-07 2.05085809e-08 5.57336011e-07] [ 2.27425228e-07 2.05085809e-08 -5.57336011e-07] [ 2.27425228e-07 -2.05085809e-08 -5.57336011e-07] [-2.27425228e-07 -2.05085809e-08 5.57336011e-07] [ 2.27425228e-07 -2.05085809e-08 -5.57336011e-07] [-2.27425228e-07 -2.05085809e-08 5.57336011e-07] [-6.71200058e-08 -2.06775902e-07 1.45320020e-07] [ 6.71200058e-08 -2.06775902e-07 -1.45320020e-07] [-6.71200058e-08 -2.06775902e-07 1.45320020e-07] [ 6.71200058e-08 -2.06775902e-07 -1.45320020e-07] [ 6.71200058e-08 2.06775902e-07 -1.45320020e-07] [-6.71200058e-08 2.06775902e-07 1.45320020e-07] [ 6.71200058e-08 2.06775902e-07 -1.45320020e-07] [-6.71200058e-08 2.06775902e-07 1.45320020e-07] [-1.20205869e-07 -1.08578726e-07 -1.09109015e-07] [ 1.20205869e-07 -1.08578726e-07 1.09109015e-07] [-1.20205869e-07 -1.08578726e-07 -1.09109015e-07] [ 1.20205869e-07 -1.08578726e-07 1.09109015e-07] [ 1.20205869e-07 1.08578726e-07 1.09109015e-07] [-1.20205869e-07 1.08578726e-07 -1.09109015e-07] [ 1.20205869e-07 1.08578726e-07 1.09109015e-07] [-1.20205869e-07 1.08578726e-07 -1.09109015e-07] [-9.76180533e-08 -4.69440783e-08 1.25590607e-07] [ 9.76180533e-08 -4.69440783e-08 -1.25590607e-07] [-9.76180533e-08 -4.69440783e-08 1.25590607e-07] [ 9.76180533e-08 -4.69440783e-08 -1.25590607e-07] [ 9.76180533e-08 4.69440783e-08 -1.25590607e-07] [-9.76180533e-08 4.69440783e-08 1.25590607e-07] [ 9.76180533e-08 4.69440783e-08 -1.25590607e-07] [-9.76180533e-08 4.69440783e-08 1.25590607e-07] [-1.40830079e-07 6.73324087e-08 -2.07763041e-07] [ 1.40830079e-07 6.73324087e-08 2.07763041e-07] [-1.40830079e-07 6.73324087e-08 -2.07763041e-07] [ 1.40830079e-07 6.73324087e-08 2.07763041e-07] [ 1.40830079e-07 -6.73324087e-08 2.07763041e-07] [-1.40830079e-07 -6.73324087e-08 -2.07763041e-07] [ 1.40830079e-07 -6.73324087e-08 2.07763041e-07] [-1.40830079e-07 -6.73324087e-08 -2.07763041e-07] [-2.60305497e-08 1.21129223e-07 3.40301457e-07] [ 2.60305497e-08 1.21129223e-07 -3.40301457e-07] [-2.60305497e-08 1.21129223e-07 3.40301457e-07] [ 2.60305497e-08 1.21129223e-07 -3.40301457e-07] [ 2.60305497e-08 -1.21129223e-07 -3.40301457e-07] [-2.60305497e-08 -1.21129223e-07 3.40301457e-07] [ 2.60305497e-08 -1.21129223e-07 -3.40301457e-07] [-2.60305497e-08 -1.21129223e-07 3.40301457e-07] [-1.39355990e-07 7.86580255e-08 3.73512064e-07] [ 1.39355990e-07 7.86580255e-08 -3.73512064e-07] [-1.39355990e-07 7.86580255e-08 3.73512064e-07] [ 1.39355990e-07 7.86580255e-08 -3.73512064e-07] [ 1.39355990e-07 -7.86580255e-08 -3.73512064e-07] [-1.39355990e-07 -7.86580255e-08 3.73512064e-07] [ 1.39355990e-07 -7.86580255e-08 -3.73512064e-07] [-1.39355990e-07 -7.86580255e-08 3.73512064e-07] [ 4.11542224e-07 -6.79400446e-07 -1.08940849e-06] [-4.11542224e-07 -6.79400446e-07 1.08940849e-06] [ 4.11542224e-07 -6.79400446e-07 -1.08940849e-06] [-4.11542224e-07 -6.79400446e-07 1.08940849e-06] [-4.11542224e-07 6.79400446e-07 1.08940849e-06] [ 4.11542224e-07 6.79400446e-07 -1.08940849e-06] [-4.11542224e-07 6.79400446e-07 1.08940849e-06] [ 4.11542224e-07 6.79400446e-07 -1.08940849e-06] [ 2.43579275e-07 -1.47101607e-07 8.03666419e-08] [-2.43579275e-07 -1.47101607e-07 -8.03666419e-08] [ 2.43579275e-07 -1.47101607e-07 8.03666419e-08] [-2.43579275e-07 -1.47101607e-07 -8.03666419e-08] [-2.43579275e-07 1.47101607e-07 -8.03666419e-08] [ 2.43579275e-07 1.47101607e-07 8.03666419e-08] [-2.43579275e-07 1.47101607e-07 -8.03666419e-08] [ 2.43579275e-07 1.47101607e-07 8.03666419e-08] [ 9.77667353e-07 -9.60006201e-07 -6.01500694e-08] [-9.77667353e-07 -9.60006201e-07 6.01500694e-08] [ 9.77667353e-07 -9.60006201e-07 -6.01500694e-08] [-9.77667353e-07 -9.60006201e-07 6.01500694e-08] [-9.77667353e-07 9.60006201e-07 6.01500694e-08] [ 9.77667353e-07 9.60006201e-07 -6.01500694e-08] [-9.77667353e-07 9.60006201e-07 6.01500694e-08] [ 9.77667353e-07 9.60006201e-07 -6.01500694e-08] [ 1.15496525e-06 3.96506364e-07 1.21723976e-07] [-1.15496525e-06 3.96506364e-07 -1.21723976e-07] [ 1.15496525e-06 3.96506364e-07 1.21723976e-07] [-1.15496525e-06 3.96506364e-07 -1.21723976e-07] [-1.15496525e-06 -3.96506364e-07 -1.21723976e-07] [ 1.15496525e-06 -3.96506364e-07 1.21723976e-07] [-1.15496525e-06 -3.96506364e-07 -1.21723976e-07] [ 1.15496525e-06 -3.96506364e-07 1.21723976e-07] [ 3.79438790e-07 6.96291656e-08 -5.51927594e-07] [-3.79438790e-07 6.96291656e-08 5.51927594e-07] [ 3.79438790e-07 6.96291656e-08 -5.51927594e-07] [-3.79438790e-07 6.96291656e-08 5.51927594e-07] [-3.79438790e-07 -6.96291656e-08 5.51927594e-07] [ 3.79438790e-07 -6.96291656e-08 -5.51927594e-07] [-3.79438790e-07 -6.96291656e-08 5.51927594e-07] [ 3.79438790e-07 -6.96291656e-08 -5.51927594e-07] [-7.14777102e-07 1.58843543e-06 -1.25613324e-06] [ 7.14777102e-07 1.58843543e-06 1.25613324e-06] [-7.14777102e-07 1.58843543e-06 -1.25613324e-06] [ 7.14777102e-07 1.58843543e-06 1.25613324e-06] [ 7.14777102e-07 -1.58843543e-06 1.25613324e-06] [-7.14777102e-07 -1.58843543e-06 -1.25613324e-06] [ 7.14777102e-07 -1.58843543e-06 1.25613324e-06] [-7.14777102e-07 -1.58843543e-06 -1.25613324e-06] [-1.17844211e-06 -6.36231151e-07 -1.02673373e-06] [ 1.17844211e-06 -6.36231151e-07 1.02673373e-06] [-1.17844211e-06 -6.36231151e-07 -1.02673373e-06] [ 1.17844211e-06 -6.36231151e-07 1.02673373e-06] [ 1.17844211e-06 6.36231151e-07 1.02673373e-06] [-1.17844211e-06 6.36231151e-07 -1.02673373e-06] [ 1.17844211e-06 6.36231151e-07 1.02673373e-06] [-1.17844211e-06 6.36231151e-07 -1.02673373e-06]] stress = [ 1.16740322e-08 8.69132134e-09 -1.48311624e-08 3.33149761e-28 -8.02679612e-09 -6.01297565e-28] energy per atom = -6.521977827372077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0