element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 09:58:22 -472.146838 2.327286 BFGS: 1 09:58:23 -471.723917 10.950000 BFGS: 2 09:58:24 -473.097230 6.547011 BFGS: 3 09:58:24 -472.833784 8.862741 BFGS: 4 09:58:24 -472.660748 7.933773 BFGS: 5 09:58:25 -472.638018 2.010669 BFGS: 6 09:58:26 -473.249360 1.047091 BFGS: 7 09:58:27 -473.723132 0.785399 BFGS: 8 09:58:28 -473.658421 5.913284 BFGS: 9 09:58:28 -473.814611 0.589029 BFGS: 10 09:58:30 -473.879156 0.741519 BFGS: 11 09:58:31 -473.908518 2.413115 BFGS: 12 09:58:31 -473.914266 1.529043 BFGS: 13 09:58:32 -473.967539 0.966763 BFGS: 14 09:58:33 -474.061351 0.915503 BFGS: 15 09:58:33 -473.889799 8.882275 BFGS: 16 09:58:33 -474.049443 2.928853 BFGS: 17 09:58:34 -473.973908 1.123970 BFGS: 18 09:58:35 -474.098696 1.275176 BFGS: 19 09:58:36 -474.124434 3.058543 BFGS: 20 09:58:37 -474.180418 0.770338 BFGS: 21 09:58:38 -474.210295 0.442954 BFGS: 22 09:58:39 -474.280090 1.074909 BFGS: 23 09:58:40 -474.339007 1.865089 BFGS: 24 09:58:41 -474.402213 1.864264 BFGS: 25 09:58:42 -474.462805 1.649373 BFGS: 26 09:58:42 -474.518862 1.358625 BFGS: 27 09:58:43 -474.570691 1.066163 BFGS: 28 09:58:43 -474.619242 0.883186 BFGS: 29 09:58:44 -474.666320 0.701652 BFGS: 30 09:58:44 -474.711718 0.540772 BFGS: 31 09:58:45 -474.756278 0.404622 BFGS: 32 09:58:46 -474.797675 0.379346 BFGS: 33 09:58:47 -474.839187 0.416101 BFGS: 34 09:58:48 -474.879854 0.454916 BFGS: 35 09:58:48 -474.919209 0.487100 BFGS: 36 09:58:48 -474.957571 0.507404 BFGS: 37 09:58:49 -474.995587 0.543488 BFGS: 38 09:58:49 -475.032841 0.560072 BFGS: 39 09:58:50 -475.068798 0.566182 BFGS: 40 09:58:50 -475.104196 0.575090 BFGS: 41 09:58:51 -475.138948 0.576068 BFGS: 42 09:58:52 -475.173871 0.604894 BFGS: 43 09:58:52 -475.207409 0.570992 BFGS: 44 09:58:53 -475.240034 0.568996 BFGS: 45 09:58:54 -475.271571 0.543699 BFGS: 46 09:58:54 -475.302052 0.528541 BFGS: 47 09:58:55 -475.331492 0.504390 BFGS: 48 09:58:55 -475.360257 0.494405 BFGS: 49 09:58:55 -475.387780 0.465338 BFGS: 50 09:58:56 -475.414029 0.445716 BFGS: 51 09:58:56 -475.439545 0.421241 BFGS: 52 09:58:57 -475.464482 0.406381 BFGS: 53 09:58:57 -475.491020 0.476885 BFGS: 54 09:58:58 -474.957262 25.908466 BFGS: 55 09:58:58 -475.518533 0.596765 BFGS: 56 09:58:59 -475.534075 0.669105 BFGS: 57 09:58:59 -475.563885 0.873293 BFGS: 58 09:59:00 -475.586891 1.276015 BFGS: 59 09:59:00 -475.607097 1.224963 BFGS: 60 09:59:01 -475.620207 0.881485 BFGS: 61 09:59:01 -475.635327 0.541748 BFGS: 62 09:59:02 -475.655219 0.218057 BFGS: 63 09:59:02 -475.661700 0.605786 BFGS: 64 09:59:03 -475.677591 0.778018 BFGS: 65 09:59:04 -475.690637 0.875174 BFGS: 66 09:59:04 -475.704329 0.803650 BFGS: 67 09:59:05 -475.719464 0.913530 BFGS: 68 09:59:06 -475.738296 0.635979 BFGS: 69 09:59:07 -475.747863 0.711223 BFGS: 70 09:59:08 -475.761205 1.713159 BFGS: 71 09:59:09 -475.770280 0.595914 BFGS: 72 09:59:10 -475.773997 0.433818 BFGS: 73 09:59:11 -475.776484 0.266988 BFGS: 74 09:59:12 -475.778397 0.528550 BFGS: 75 09:59:12 -475.787496 1.161629 BFGS: 76 09:59:12 -469.263864 15.733583 BFGS: 77 09:59:13 -475.815236 0.655845 BFGS: 78 09:59:14 -475.820964 0.720826 BFGS: 79 09:59:14 -475.827944 0.359333 BFGS: 80 09:59:15 -475.833763 0.308323 BFGS: 81 09:59:15 -475.838599 0.151984 BFGS: 82 09:59:16 -475.842735 0.160994 BFGS: 83 09:59:17 -475.846198 0.249307 BFGS: 84 09:59:17 -475.850312 0.223931 BFGS: 85 09:59:18 -475.853349 0.110950 BFGS: 86 09:59:18 -475.856382 0.114035 BFGS: 87 09:59:18 -475.859032 0.249824 BFGS: 88 09:59:19 -475.861544 0.265285 BFGS: 89 09:59:19 -475.864677 0.159144 BFGS: 90 09:59:20 -475.865760 0.137681 BFGS: 91 09:59:20 -475.866221 0.157544 BFGS: 92 09:59:21 -475.866395 0.183737 BFGS: 93 09:59:21 -475.866822 0.100686 BFGS: 94 09:59:22 -475.867970 0.139922 BFGS: 95 09:59:22 -475.868176 0.249366 BFGS: 96 09:59:23 -475.870166 0.240688 BFGS: 97 09:59:23 -475.873455 0.150270 BFGS: 98 09:59:24 -475.874847 0.144846 BFGS: 99 09:59:24 -475.876452 0.188382 BFGS: 100 09:59:25 -475.877418 0.226878 BFGS: 101 09:59:25 -475.879029 0.170944 BFGS: 102 09:59:26 -475.880553 0.139793 BFGS: 103 09:59:27 -475.884795 0.186073 BFGS: 104 09:59:28 -475.888362 0.247197 BFGS: 105 09:59:28 -475.892247 0.214383 BFGS: 106 09:59:29 -475.895652 0.089254 BFGS: 107 09:59:29 -475.898467 0.155060 BFGS: 108 09:59:30 -475.899419 0.335364 BFGS: 109 09:59:30 -475.899815 0.269384 BFGS: 110 09:59:31 -475.899904 0.165177 BFGS: 111 09:59:31 -475.900179 0.148634 BFGS: 112 09:59:31 -475.901324 0.278468 BFGS: 113 09:59:32 -475.902036 0.230625 BFGS: 114 09:59:32 -475.903719 0.130974 BFGS: 115 09:59:33 -475.903540 0.109451 BFGS: 116 09:59:34 -475.903563 0.194067 BFGS: 117 09:59:34 -475.903482 0.269186 BFGS: 118 09:59:35 -475.903430 0.165309 BFGS: 119 09:59:35 -475.903946 0.113869 BFGS: 120 09:59:36 -475.905145 0.101039 BFGS: 121 09:59:36 -475.908491 0.158291 BFGS: 122 09:59:37 -475.909881 0.140545 BFGS: 123 09:59:39 -475.912286 0.058269 BFGS: 124 09:59:39 -475.913035 0.163310 BFGS: 125 09:59:40 -475.913795 0.259880 BFGS: 126 09:59:42 -475.914268 0.195140 BFGS: 127 09:59:43 -475.915018 0.060099 BFGS: 128 09:59:43 -475.916023 0.125473 BFGS: 129 09:59:44 -475.917293 0.199742 BFGS: 130 09:59:44 -475.918715 0.186803 BFGS: 131 09:59:44 -475.919809 0.082835 BFGS: 132 09:59:45 -475.920260 0.065394 BFGS: 133 09:59:46 -475.920148 0.157921 BFGS: 134 09:59:46 -475.919741 0.168325 BFGS: 135 09:59:47 -475.919191 0.094008 BFGS: 136 09:59:47 -475.918751 0.043721 BFGS: 137 09:59:49 -475.918513 0.089624 BFGS: 138 09:59:50 -475.918387 0.107679 BFGS: 139 09:59:50 -475.918194 0.079349 BFGS: 140 09:59:51 -475.917865 0.028363 BFGS: 141 09:59:51 -475.917448 0.080898 BFGS: 142 09:59:52 -475.917139 0.137499 BFGS: 143 09:59:52 -475.917128 0.131779 BFGS: 144 09:59:52 -475.917637 0.060649 BFGS: 145 09:59:53 -475.917759 0.085793 BFGS: 146 09:59:56 -475.918491 0.078588 BFGS: 147 09:59:57 -475.919406 0.097099 BFGS: 148 10:00:00 -475.919357 0.080480 BFGS: 149 10:00:04 -475.918711 0.050110 BFGS: 150 10:00:07 -475.918330 0.037379 BFGS: 151 10:00:09 -475.918258 0.063447 BFGS: 152 10:00:12 -475.918790 0.053913 BFGS: 153 10:00:15 -475.919812 0.037293 BFGS: 154 10:00:18 -475.920931 0.027168 BFGS: 155 10:00:19 -475.921568 0.029592 BFGS: 156 10:00:21 -475.921946 0.027089 BFGS: 157 10:00:26 -475.922029 0.012411 BFGS: 158 10:00:30 -475.922023 0.013588 BFGS: 159 10:00:32 -475.921894 0.022759 BFGS: 160 10:00:34 -475.921934 0.015476 BFGS: 161 10:00:35 -475.921985 0.011298 BFGS: 162 10:00:37 -475.922169 0.010980 BFGS: 163 10:00:40 -475.922273 0.013309 BFGS: 164 10:00:41 -475.922372 0.011573 BFGS: 165 10:00:43 -475.922358 0.008088 BFGS: 166 10:00:48 -475.922321 0.012358 BFGS: 167 10:00:53 -475.922221 0.013486 BFGS: 168 10:00:57 -475.922134 0.017133 BFGS: 169 10:01:08 -475.922077 0.013878 BFGS: 170 10:01:19 -475.922119 0.007001 BFGS: 171 10:01:23 -475.922211 0.009300 BFGS: 172 10:01:26 -475.922303 0.007819 BFGS: 173 10:01:28 -475.922349 0.007063 BFGS: 174 10:01:33 -475.922343 0.004484 BFGS: 175 10:01:36 -475.922286 0.006755 BFGS: 176 10:01:39 -475.922213 0.005750 BFGS: 177 10:01:44 -475.922158 0.003477 BFGS: 178 10:01:48 -475.922135 0.002460 BFGS: 179 10:01:48 -475.922130 0.002910 BFGS: 180 10:01:49 -475.922127 0.003223 BFGS: 181 10:01:57 -475.922114 0.002839 BFGS: 182 10:02:05 -475.922080 0.002888 BFGS: 183 10:02:11 -475.922012 0.004619 BFGS: 184 10:02:23 -475.921912 0.006514 BFGS: 185 10:02:27 -475.921821 0.005452 BFGS: 186 10:02:27 -475.921787 0.002838 BFGS: 187 10:02:33 -475.921798 0.001896 BFGS: 188 10:02:44 -475.921825 0.002931 BFGS: 189 10:02:49 -475.921859 0.003913 BFGS: 190 10:02:56 -475.921885 0.003120 BFGS: 191 10:02:59 -475.921896 0.002177 BFGS: 192 10:03:06 -475.921900 0.002559 BFGS: 193 10:03:10 -475.921912 0.005749 BFGS: 194 10:03:22 -475.921952 0.008310 BFGS: 195 10:03:25 -475.922029 0.007852 BFGS: 196 10:03:29 -475.922113 0.004170 BFGS: 197 10:03:34 -475.922169 0.002931 BFGS: 198 10:03:44 -475.922207 0.004450 BFGS: 199 10:04:00 -475.922237 0.007606 BFGS: 200 10:04:06 -475.922252 0.009699 BFGS: 201 10:04:11 -475.922248 0.008998 BFGS: 202 10:04:13 -475.922237 0.005759 BFGS: 203 10:04:17 -475.922239 0.003865 BFGS: 204 10:04:19 -475.922264 0.006307 BFGS: 205 10:04:23 -475.922306 0.006157 BFGS: 206 10:04:29 -475.922339 0.003583 BFGS: 207 10:04:38 -475.922349 0.001224 BFGS: 208 10:04:53 -475.922340 0.001726 BFGS: 209 10:04:56 -475.922316 0.002700 BFGS: 210 10:05:03 -475.922287 0.002406 BFGS: 211 10:05:13 -475.922264 0.001603 BFGS: 212 10:05:21 -475.922248 0.000915 BFGS: 213 10:05:31 -475.922242 0.001335 BFGS: 214 10:05:35 -475.922244 0.001186 BFGS: 215 10:05:37 -475.922247 0.000990 BFGS: 216 10:05:40 -475.922247 0.001079 BFGS: 217 10:05:52 -475.922242 0.000899 BFGS: 218 10:06:01 -475.922234 0.001099 BFGS: 219 10:06:04 -475.922226 0.000856 BFGS: 220 10:06:14 -475.922221 0.000508 BFGS: 221 10:06:18 -475.922220 0.000422 BFGS: 222 10:06:25 -475.922220 0.000231 BFGS: 223 10:06:29 -475.922222 0.000152 BFGS: 224 10:06:36 -475.922222 0.000080 BFGS: 225 10:06:41 -475.922222 0.000035 BFGS: 226 10:06:47 -475.922222 0.000060 BFGS: 227 10:06:53 -475.922222 0.000054 BFGS: 228 10:06:58 -475.922222 0.000035 BFGS: 229 10:06:59 -475.922222 0.000022 BFGS: 230 10:07:01 -475.922223 0.000023 BFGS: 231 10:07:03 -475.922223 0.000017 BFGS: 232 10:07:11 -475.922224 0.000005 BFGS: 233 10:07:17 -475.922224 0.000008 BFGS: 234 10:07:22 -475.922224 0.000009 BFGS: 235 10:07:26 -475.922224 0.000006 BFGS: 236 10:07:30 -475.922224 0.000003 BFGS: 237 10:07:33 -475.922224 0.000005 BFGS: 238 10:07:36 -475.922224 0.000006 BFGS: 239 10:07:39 -475.922224 0.000011 BFGS: 240 10:07:43 -475.922224 0.000009 BFGS: 241 10:07:45 -475.922224 0.000032 BFGS: 242 10:07:46 -475.922224 0.000012 BFGS: 243 10:07:46 -475.922224 0.000010 BFGS: 244 10:07:47 -475.922224 0.000008 BFGS: 245 10:07:50 -475.922224 0.000004 BFGS: 246 10:07:57 -475.922224 0.000052 BFGS: 247 10:08:03 -475.922224 0.000020 BFGS: 248 10:08:09 -475.922224 0.000012 BFGS: 249 10:08:14 -475.922224 0.000005 BFGS: 250 10:08:23 -475.922224 0.000004 BFGS: 251 10:08:26 -475.922224 0.000003 BFGS: 252 10:08:37 -475.922224 0.000003 BFGS: 253 10:08:41 -475.922224 0.000003 BFGS: 254 10:08:45 -475.922224 0.000003 BFGS: 255 10:08:53 -475.922224 0.000003 BFGS: 256 10:08:58 -475.922224 0.000005 BFGS: 257 10:09:05 -475.922224 0.000003 BFGS: 258 10:09:11 -475.922224 0.000005 BFGS: 259 10:09:21 -475.922224 0.000005 BFGS: 260 10:09:24 -475.922224 0.000004 BFGS: 261 10:09:26 -475.922224 0.000005 BFGS: 262 10:09:27 -475.922224 0.000004 BFGS: 263 10:09:29 -475.922224 0.000004 BFGS: 264 10:09:30 -475.922224 0.000002 BFGS: 265 10:09:34 -475.922224 0.000006 BFGS: 266 10:09:39 -475.922224 0.000004 BFGS: 267 10:09:40 -475.922224 0.000003 BFGS: 268 10:09:49 -475.922224 0.000005 BFGS: 269 10:09:51 -475.922224 0.000002 BFGS: 270 10:09:58 -475.922224 0.000004 BFGS: 271 10:10:05 -475.922224 0.000004 BFGS: 272 10:10:14 -475.922224 0.000004 BFGS: 273 10:10:23 -475.922224 0.000003 BFGS: 274 10:10:24 -475.922224 0.000002 BFGS: 275 10:10:28 -475.922224 0.000005 BFGS: 276 10:10:34 -475.922224 0.000003 BFGS: 277 10:10:38 -475.922224 0.000003 BFGS: 278 10:10:44 -475.922224 0.000003 BFGS: 279 10:10:50 -475.922224 0.000002 BFGS: 280 10:10:56 -475.922224 0.000004 BFGS: 281 10:11:00 -475.922224 0.000004 BFGS: 282 10:11:03 -475.922224 0.000004 BFGS: 283 10:11:07 -475.922224 0.000005 BFGS: 284 10:11:11 -475.922224 0.000004 BFGS: 285 10:11:13 -475.922224 0.000004 BFGS: 286 10:11:15 -475.922224 0.000003 BFGS: 287 10:11:18 -475.922224 0.000003 BFGS: 288 10:11:19 -475.922224 0.000004 BFGS: 289 10:11:19 -475.922224 0.000004 BFGS: 290 10:11:23 -475.922224 0.000003 BFGS: 291 10:11:24 -475.922224 0.000002 BFGS: 292 10:11:25 -475.922224 0.000003 BFGS: 293 10:11:27 -475.922224 0.000003 BFGS: 294 10:11:29 -475.922224 0.000005 BFGS: 295 10:11:31 -475.922224 0.000005 BFGS: 296 10:11:34 -475.922224 0.000002 BFGS: 297 10:11:38 -475.922224 0.000004 BFGS: 298 10:11:48 -475.922224 0.000002 BFGS: 299 10:11:50 -475.922224 0.000003 BFGS: 300 10:11:54 -475.922224 0.000003 BFGS: 301 10:11:57 -475.922224 0.000004 BFGS: 302 10:12:01 -475.922224 0.000004 BFGS: 303 10:12:02 -475.922224 0.000003 BFGS: 304 10:12:04 -475.922224 0.000003 BFGS: 305 10:12:05 -475.922224 0.000004 BFGS: 306 10:12:09 -475.922224 0.000003 BFGS: 307 10:12:13 -475.922224 0.000003 BFGS: 308 10:12:15 -475.922224 0.000004 BFGS: 309 10:12:16 -475.922224 0.000003 BFGS: 310 10:12:16 -475.922224 0.000003 BFGS: 311 10:12:17 -475.922224 0.000004 BFGS: 312 10:12:17 -475.922224 0.000003 BFGS: 313 10:12:18 -475.922224 0.000003 BFGS: 314 10:12:19 -475.922224 0.000004 BFGS: 315 10:12:19 -475.922224 0.000004 BFGS: 316 10:12:19 -475.922224 0.000003 BFGS: 317 10:12:20 -475.922224 0.000003 BFGS: 318 10:12:22 -475.922224 0.000003 BFGS: 319 10:12:23 -475.922224 0.000004 BFGS: 320 10:12:23 -475.922224 0.000004 BFGS: 321 10:12:28 -475.922224 0.000004 BFGS: 322 10:12:33 -475.922224 0.000004 BFGS: 323 10:12:33 -475.922224 0.000002 BFGS: 324 10:12:36 -475.922224 0.000004 BFGS: 325 10:12:38 -475.922224 0.000002 BFGS: 326 10:12:40 -475.922224 0.000003 BFGS: 327 10:12:41 -475.922224 0.000003 BFGS: 328 10:12:44 -475.922224 0.000003 BFGS: 329 10:12:46 -475.922224 0.000005 BFGS: 330 10:12:51 -475.922224 0.000004 BFGS: 331 10:12:53 -475.922224 0.000002 BFGS: 332 10:12:55 -475.922224 0.000005 BFGS: 333 10:12:56 -475.922224 0.000003 BFGS: 334 10:12:58 -475.922224 0.000003 BFGS: 335 10:12:59 -475.922224 0.000004 BFGS: 336 10:13:02 -475.922224 0.000004 BFGS: 337 10:13:05 -475.922224 0.000004 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0.000006 BFGS: 1767 10:39:37 -475.922224 0.000006 BFGS: 1768 10:39:38 -475.922224 0.000006 BFGS: 1769 10:39:38 -475.922224 0.000006 BFGS: 1770 10:39:39 -475.922224 0.000006 BFGS: 1771 10:39:39 -475.922224 0.000006 BFGS: 1772 10:39:40 -475.922224 0.000004 BFGS: 1773 10:39:42 -475.922224 0.000006 BFGS: 1774 10:39:42 -475.922224 0.000006 BFGS: 1775 10:39:43 -475.922224 0.000005 BFGS: 1776 10:39:43 -475.922224 0.000004 BFGS: 1777 10:39:46 -475.922224 0.000005 BFGS: 1778 10:39:46 -475.922224 0.000004 BFGS: 1779 10:39:47 -475.922224 0.000004 BFGS: 1780 10:39:48 -475.922224 0.000005 BFGS: 1781 10:39:49 -475.922224 0.000006 BFGS: 1782 10:39:50 -475.922224 0.000004 BFGS: 1783 10:39:51 -475.922224 0.000004 BFGS: 1784 10:39:52 -475.922224 0.000005 BFGS: 1785 10:39:53 -475.922224 0.000006 BFGS: 1786 10:39:53 -475.922224 0.000005 BFGS: 1787 10:39:53 -475.922224 0.000006 BFGS: 1788 10:39:55 -475.922224 0.000006 BFGS: 1789 10:39:55 -475.922224 0.000007 BFGS: 1790 10:39:55 -475.922224 0.000004 BFGS: 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0.000006 BFGS: 1840 10:40:38 -475.922224 0.000006 BFGS: 1841 10:40:39 -475.922224 0.000004 BFGS: 1842 10:40:40 -475.922224 0.000003 BFGS: 1843 10:40:41 -475.922224 0.000005 BFGS: 1844 10:40:42 -475.922224 0.000004 BFGS: 1845 10:40:44 -475.922224 0.000004 BFGS: 1846 10:40:45 -475.922224 0.000004 BFGS: 1847 10:40:45 -475.922224 0.000005 BFGS: 1848 10:40:48 -475.922224 0.000006 BFGS: 1849 10:40:50 -475.922224 0.000006 BFGS: 1850 10:40:50 -475.922224 0.000006 BFGS: 1851 10:40:52 -475.922224 0.000003 BFGS: 1852 10:40:52 -475.922224 0.000003 BFGS: 1853 10:40:53 -475.922224 0.000004 BFGS: 1854 10:40:53 -475.922224 0.000004 BFGS: 1855 10:40:53 -475.922224 0.000003 BFGS: 1856 10:40:53 -475.922224 0.000005 BFGS: 1857 10:40:54 -475.922224 0.000006 BFGS: 1858 10:40:54 -475.922224 0.000003 BFGS: 1859 10:40:54 -475.922224 0.000006 BFGS: 1860 10:40:54 -475.922224 0.000003 BFGS: 1861 10:40:54 -475.922224 0.000004 BFGS: 1862 10:40:54 -475.922224 0.000003 BFGS: 1863 10:40:54 -475.922224 0.000003 BFGS: 1864 10:40:55 -475.922224 0.000003 BFGS: 1865 10:40:55 -475.922224 0.000003 BFGS: 1866 10:40:55 -475.922224 0.000006 BFGS: 1867 10:40:55 -475.922224 0.000005 BFGS: 1868 10:40:55 -475.922224 0.000003 BFGS: 1869 10:40:55 -475.922224 0.000005 BFGS: 1870 10:40:56 -475.922224 0.000003 BFGS: 1871 10:40:56 -475.922224 0.000005 BFGS: 1872 10:40:58 -475.922224 0.000003 BFGS: 1873 10:41:00 -475.922224 0.000006 BFGS: 1874 10:41:02 -475.922224 0.000003 BFGS: 1875 10:41:02 -475.922224 0.000003 BFGS: 1876 10:41:03 -475.922224 0.000005 BFGS: 1877 10:41:06 -475.922224 0.000005 BFGS: 1878 10:41:08 -475.922224 0.000003 BFGS: 1879 10:41:09 -475.922224 0.000005 BFGS: 1880 10:41:10 -475.922224 0.000004 BFGS: 1881 10:41:11 -475.922224 0.000005 BFGS: 1882 10:41:12 -475.922224 0.000007 BFGS: 1883 10:41:15 -475.922224 0.000003 BFGS: 1884 10:41:15 -475.922224 0.000007 BFGS: 1885 10:41:16 -475.922224 0.000004 BFGS: 1886 10:41:17 -475.922224 0.000007 BFGS: 1887 10:41:20 -475.922224 0.000003 BFGS: 1888 10:41:21 -475.922224 0.000003 BFGS: 1889 10:41:23 -475.922224 0.000004 BFGS: 1890 10:41:23 -475.922224 0.000005 BFGS: 1891 10:41:25 -475.922224 0.000003 BFGS: 1892 10:41:26 -475.922224 0.000006 BFGS: 1893 10:41:27 -475.922224 0.000007 BFGS: 1894 10:41:28 -475.922224 0.000004 BFGS: 1895 10:41:28 -475.922224 0.000006 BFGS: 1896 10:41:29 -475.922224 0.000006 BFGS: 1897 10:41:29 -475.922224 0.000003 BFGS: 1898 10:41:30 -475.922224 0.000005 BFGS: 1899 10:41:32 -475.922224 0.000003 BFGS: 1900 10:41:35 -475.922224 0.000004 BFGS: 1901 10:41:36 -475.922224 0.000006 BFGS: 1902 10:41:37 -475.922224 0.000006 BFGS: 1903 10:41:38 -475.922224 0.000004 BFGS: 1904 10:41:40 -475.922224 0.000005 BFGS: 1905 10:41:42 -475.922224 0.000003 BFGS: 1906 10:41:44 -475.922224 0.000003 BFGS: 1907 10:41:45 -475.922224 0.000006 BFGS: 1908 10:41:46 -475.922224 0.000006 BFGS: 1909 10:41:47 -475.922224 0.000005 BFGS: 1910 10:41:48 -475.922224 0.000006 BFGS: 1911 10:41:48 -475.922224 0.000006 BFGS: 1912 10:41:49 -475.922224 0.000003 BFGS: 1913 10:41:50 -475.922224 0.000005 BFGS: 1914 10:41:50 -475.922224 0.000006 BFGS: 1915 10:41:51 -475.922224 0.000003 BFGS: 1916 10:41:53 -475.922224 0.000003 BFGS: 1917 10:41:53 -475.922224 0.000003 BFGS: 1918 10:41:54 -475.922224 0.000006 BFGS: 1919 10:41:55 -475.922224 0.000003 BFGS: 1920 10:41:56 -475.922224 0.000007 BFGS: 1921 10:41:57 -475.922224 0.000003 BFGS: 1922 10:41:59 -475.922224 0.000003 BFGS: 1923 10:42:00 -475.922224 0.000003 BFGS: 1924 10:42:01 -475.922224 0.000003 BFGS: 1925 10:42:01 -475.922224 0.000006 BFGS: 1926 10:42:01 -475.922224 0.000006 BFGS: 1927 10:42:01 -475.922224 0.000003 BFGS: 1928 10:42:02 -475.922224 0.000004 BFGS: 1929 10:42:02 -475.922224 0.000004 BFGS: 1930 10:42:03 -475.922224 0.000004 BFGS: 1931 10:42:04 -475.922224 0.000004 BFGS: 1932 10:42:04 -475.922224 0.000004 BFGS: 1933 10:42:04 -475.922224 0.000005 BFGS: 1934 10:42:05 -475.922224 0.000004 BFGS: 1935 10:42:05 -475.922224 0.000006 BFGS: 1936 10:42:05 -475.922224 0.000005 BFGS: 1937 10:42:05 -475.922224 0.000006 BFGS: 1938 10:42:05 -475.922224 0.000005 BFGS: 1939 10:42:05 -475.922224 0.000006 BFGS: 1940 10:42:05 -475.922224 0.000006 BFGS: 1941 10:42:05 -475.922224 0.000003 BFGS: 1942 10:42:05 -475.922224 0.000006 BFGS: 1943 10:42:05 -475.922224 0.000005 BFGS: 1944 10:42:05 -475.922224 0.000003 BFGS: 1945 10:42:06 -475.922224 0.000005 BFGS: 1946 10:42:06 -475.922224 0.000004 BFGS: 1947 10:42:06 -475.922224 0.000004 BFGS: 1948 10:42:06 -475.922224 0.000006 BFGS: 1949 10:42:06 -475.922224 0.000004 BFGS: 1950 10:42:06 -475.922224 0.000003 BFGS: 1951 10:42:06 -475.922224 0.000003 BFGS: 1952 10:42:06 -475.922224 0.000003 BFGS: 1953 10:42:07 -475.922224 0.000003 BFGS: 1954 10:42:07 -475.922224 0.000005 BFGS: 1955 10:42:08 -475.922224 0.000005 BFGS: 1956 10:42:09 -475.922224 0.000004 BFGS: 1957 10:42:10 -475.922224 0.000004 BFGS: 1958 10:42:10 -475.922224 0.000005 BFGS: 1959 10:42:11 -475.922224 0.000006 BFGS: 1960 10:42:12 -475.922224 0.000005 BFGS: 1961 10:42:13 -475.922224 0.000003 BFGS: 1962 10:42:13 -475.922224 0.000006 BFGS: 1963 10:42:14 -475.922224 0.000005 BFGS: 1964 10:42:15 -475.922224 0.000006 BFGS: 1965 10:42:16 -475.922224 0.000003 BFGS: 1966 10:42:17 -475.922224 0.000006 BFGS: 1967 10:42:18 -475.922224 0.000005 BFGS: 1968 10:42:19 -475.922224 0.000003 BFGS: 1969 10:42:19 -475.922224 0.000005 BFGS: 1970 10:42:20 -475.922224 0.000004 BFGS: 1971 10:42:20 -475.922224 0.000006 BFGS: 1972 10:42:21 -475.922224 0.000005 BFGS: 1973 10:42:22 -475.922224 0.000006 BFGS: 1974 10:42:23 -475.922224 0.000004 BFGS: 1975 10:42:24 -475.922224 0.000003 BFGS: 1976 10:42:25 -475.922224 0.000003 BFGS: 1977 10:42:26 -475.922224 0.000005 BFGS: 1978 10:42:27 -475.922224 0.000004 BFGS: 1979 10:42:28 -475.922224 0.000004 BFGS: 1980 10:42:29 -475.922224 0.000005 BFGS: 1981 10:42:30 -475.922224 0.000006 BFGS: 1982 10:42:32 -475.922224 0.000006 BFGS: 1983 10:42:35 -475.922224 0.000005 BFGS: 1984 10:42:36 -475.922224 0.000006 BFGS: 1985 10:42:37 -475.922224 0.000003 BFGS: 1986 10:42:38 -475.922224 0.000006 BFGS: 1987 10:42:38 -475.922224 0.000004 BFGS: 1988 10:42:39 -475.922224 0.000003 BFGS: 1989 10:42:40 -475.922224 0.000005 BFGS: 1990 10:42:41 -475.922224 0.000003 BFGS: 1991 10:42:42 -475.922224 0.000003 BFGS: 1992 10:42:44 -475.922224 0.000003 BFGS: 1993 10:42:45 -475.922224 0.000003 BFGS: 1994 10:42:45 -475.922224 0.000003 BFGS: 1995 10:42:46 -475.922224 0.000004 BFGS: 1996 10:42:48 -475.922224 0.000005 BFGS: 1997 10:42:50 -475.922224 0.000005 BFGS: 1998 10:42:50 -475.922224 0.000005 BFGS: 1999 10:42:52 -475.922224 0.000004 BFGS: 2000 10:42:53 -475.922224 0.000004 BFGS: 2001 10:42:54 -475.922224 0.000006 BFGS: 2002 10:42:55 -475.922224 0.000006 BFGS: 2003 10:42:55 -475.922224 0.000004 BFGS: 2004 10:42:55 -475.922224 0.000004 BFGS: 2005 10:42:55 -475.922224 0.000005 BFGS: 2006 10:42:56 -475.922224 0.000006 BFGS: 2007 10:42:56 -475.922224 0.000006 BFGS: 2008 10:42:56 -475.922224 0.000005 BFGS: 2009 10:42:57 -475.922224 0.000003 BFGS: 2010 10:42:57 -475.922224 0.000005 BFGS: 2011 10:42:57 -475.922224 0.000004 BFGS: 2012 10:42:57 -475.922224 0.000003 BFGS: 2013 10:42:57 -475.922224 0.000004 BFGS: 2014 10:42:57 -475.922224 0.000003 BFGS: 2015 10:42:57 -475.922224 0.000004 BFGS: 2016 10:42:58 -475.922224 0.000005 BFGS: 2017 10:42:58 -475.922224 0.000003 BFGS: 2018 10:42:58 -475.922224 0.000005 BFGS: 2019 10:42:58 -475.922224 0.000003 BFGS: 2020 10:42:58 -475.922224 0.000003 BFGS: 2021 10:42:58 -475.922224 0.000005 BFGS: 2022 10:42:58 -475.922224 0.000006 BFGS: 2023 10:42:58 -475.922224 0.000006 BFGS: 2024 10:42:59 -475.922224 0.000005 BFGS: 2025 10:42:59 -475.922224 0.000003 BFGS: 2026 10:42:59 -475.922224 0.000003 BFGS: 2027 10:42:59 -475.922224 0.000005 BFGS: 2028 10:43:00 -475.922224 0.000005 BFGS: 2029 10:43:00 -475.922224 0.000005 BFGS: 2030 10:43:01 -475.922224 0.000006 BFGS: 2031 10:43:02 -475.922224 0.000005 BFGS: 2032 10:43:03 -475.922224 0.000006 BFGS: 2033 10:43:05 -475.922224 0.000006 BFGS: 2034 10:43:06 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-475.922224 0.000003 BFGS: 9919 12:09:25 -475.922224 0.000003 BFGS: 9920 12:09:26 -475.922224 0.000003 BFGS: 9921 12:09:26 -475.922224 0.000003 BFGS: 9922 12:09:26 -475.922224 0.000003 BFGS: 9923 12:09:26 -475.922224 0.000003 BFGS: 9924 12:09:26 -475.922224 0.000003 BFGS: 9925 12:09:26 -475.922224 0.000003 BFGS: 9926 12:09:26 -475.922224 0.000003 BFGS: 9927 12:09:26 -475.922224 0.000003 BFGS: 9928 12:09:26 -475.922224 0.000003 BFGS: 9929 12:09:26 -475.922224 0.000003 BFGS: 9930 12:09:26 -475.922224 0.000003 BFGS: 9931 12:09:26 -475.922224 0.000003 BFGS: 9932 12:09:26 -475.922224 0.000003 BFGS: 9933 12:09:27 -475.922224 0.000003 BFGS: 9934 12:09:27 -475.922224 0.000003 BFGS: 9935 12:09:27 -475.922224 0.000003 BFGS: 9936 12:09:27 -475.922224 0.000003 BFGS: 9937 12:09:27 -475.922224 0.000003 BFGS: 9938 12:09:27 -475.922224 0.000003 BFGS: 9939 12:09:27 -475.922224 0.000003 BFGS: 9940 12:09:28 -475.922224 0.000003 BFGS: 9941 12:09:28 -475.922224 0.000003 BFGS: 9942 12:09:28 -475.922224 0.000003 BFGS: 9943 12:09:28 -475.922224 0.000003 BFGS: 9944 12:09:28 -475.922224 0.000003 BFGS: 9945 12:09:28 -475.922224 0.000003 BFGS: 9946 12:09:28 -475.922224 0.000003 BFGS: 9947 12:09:29 -475.922224 0.000003 BFGS: 9948 12:09:29 -475.922224 0.000003 BFGS: 9949 12:09:29 -475.922224 0.000003 BFGS: 9950 12:09:29 -475.922224 0.000003 BFGS: 9951 12:09:30 -475.922224 0.000003 BFGS: 9952 12:09:30 -475.922224 0.000003 BFGS: 9953 12:09:30 -475.922224 0.000003 BFGS: 9954 12:09:30 -475.922224 0.000003 BFGS: 9955 12:09:30 -475.922224 0.000003 BFGS: 9956 12:09:31 -475.922224 0.000003 BFGS: 9957 12:09:31 -475.922224 0.000003 BFGS: 9958 12:09:31 -475.922224 0.000003 BFGS: 9959 12:09:31 -475.922224 0.000003 BFGS: 9960 12:09:31 -475.922224 0.000003 BFGS: 9961 12:09:31 -475.922224 0.000003 BFGS: 9962 12:09:32 -475.922224 0.000003 BFGS: 9963 12:09:32 -475.922224 0.000003 BFGS: 9964 12:09:32 -475.922224 0.000003 BFGS: 9965 12:09:32 -475.922224 0.000003 BFGS: 9966 12:09:33 -475.922224 0.000003 BFGS: 9967 12:09:33 -475.922224 0.000003 BFGS: 9968 12:09:33 -475.922224 0.000003 BFGS: 9969 12:09:33 -475.922224 0.000003 BFGS: 9970 12:09:33 -475.922224 0.000003 BFGS: 9971 12:09:34 -475.922224 0.000003 BFGS: 9972 12:09:34 -475.922224 0.000003 BFGS: 9973 12:09:34 -475.922224 0.000003 BFGS: 9974 12:09:34 -475.922224 0.000003 BFGS: 9975 12:09:34 -475.922224 0.000003 BFGS: 9976 12:09:34 -475.922224 0.000003 BFGS: 9977 12:09:34 -475.922224 0.000003 BFGS: 9978 12:09:34 -475.922224 0.000003 BFGS: 9979 12:09:35 -475.922224 0.000003 BFGS: 9980 12:09:35 -475.922224 0.000003 BFGS: 9981 12:09:35 -475.922224 0.000003 BFGS: 9982 12:09:35 -475.922224 0.000003 BFGS: 9983 12:09:36 -475.922224 0.000003 BFGS: 9984 12:09:36 -475.922224 0.000003 BFGS: 9985 12:09:36 -475.922224 0.000003 BFGS: 9986 12:09:36 -475.922224 0.000003 BFGS: 9987 12:09:36 -475.922224 0.000003 BFGS: 9988 12:09:37 -475.922224 0.000003 BFGS: 9989 12:09:37 -475.922224 0.000003 BFGS: 9990 12:09:38 -475.922224 0.000003 BFGS: 9991 12:09:39 -475.922224 0.000003 BFGS: 9992 12:09:39 -475.922224 0.000003 BFGS: 9993 12:09:40 -475.922224 0.000003 BFGS: 9994 12:09:40 -475.922224 0.000003 BFGS: 9995 12:09:40 -475.922224 0.000003 BFGS: 9996 12:09:41 -475.922224 0.000003 BFGS: 9997 12:09:41 -475.922224 0.000003 BFGS: 9998 12:09:41 -475.922224 0.000003 BFGS: 9999 12:09:42 -475.922224 0.000003 BFGS: 10000 12:09:42 -475.922224 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.8645720349306995e-06 eV/Angstrom Maximum stress component: 1.1411324594144684e-07 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', '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 = [[7.66279518e-01 0.00000000e+00 7.45496585e-01] [2.66279518e-01 5.00000000e-01 7.45496585e-01] [1.95747792e-01 0.00000000e+00 3.17635521e-01] [6.95747792e-01 5.00000000e-01 3.17635521e-01] [9.10175458e-01 1.39659297e-33 2.34518290e-01] [4.10175458e-01 5.00000000e-01 2.34518290e-01] [9.06939957e-02 0.00000000e+00 6.96209793e-01] [5.90693996e-01 5.00000000e-01 6.96209793e-01] [4.37518586e-01 6.36296941e-01 6.92832475e-01] [4.37518586e-01 3.63703059e-01 6.92832475e-01] [9.37518586e-01 1.36296941e-01 6.92832475e-01] [9.37518586e-01 8.63703059e-01 6.92832475e-01] [8.07577917e-01 9.89141416e-02 4.87437086e-01] [8.07577917e-01 9.01085858e-01 4.87437086e-01] [3.07577917e-01 5.98914142e-01 4.87437086e-01] [3.07577917e-01 4.01085858e-01 4.87437086e-01] [5.44743329e-01 6.37005506e-01 3.04968683e-01] [5.44743329e-01 3.62994494e-01 3.04968683e-01] [4.47433294e-02 1.37005506e-01 3.04968683e-01] [4.47433294e-02 8.62994494e-01 3.04968683e-01] [3.25857463e-01 6.67935114e-01 2.04507676e-01] [3.25857463e-01 3.32064886e-01 2.04507676e-01] [8.25857463e-01 1.67935114e-01 2.04507676e-01] [8.25857463e-01 8.32064886e-01 2.04507676e-01] [6.75483134e-01 1.72751827e-01 7.59708928e-01] [6.75483134e-01 8.27248173e-01 7.59708928e-01] [1.75483134e-01 6.72751827e-01 7.59708928e-01] [1.75483134e-01 3.27248173e-01 7.59708928e-01] [3.11429055e-01 1.56160230e-01 2.09664270e-01] [3.11429055e-01 8.43839770e-01 2.09664270e-01] [8.11429055e-01 6.56160230e-01 2.09664270e-01] [8.11429055e-01 3.43839770e-01 2.09664270e-01] [5.27905071e-01 7.65961419e-01 3.29266548e-02] [5.27905071e-01 2.34038581e-01 3.29266548e-02] [2.79050706e-02 2.65961419e-01 3.29266548e-02] [2.79050706e-02 7.34038581e-01 3.29266548e-02] [2.94439912e-01 2.48817217e-01 9.60065262e-01] [2.94439912e-01 7.51182783e-01 9.60065262e-01] [7.94439912e-01 7.48817217e-01 9.60065262e-01] [7.94439912e-01 2.51182783e-01 9.60065262e-01] [1.84422393e-01 1.35919802e-01 5.11595932e-01] [1.84422393e-01 8.64080198e-01 5.11595932e-01] [6.84422393e-01 6.35919802e-01 5.11595932e-01] [6.84422393e-01 3.64080198e-01 5.11595932e-01] [6.46288945e-01 6.51944832e-01 8.22316505e-01] [6.46288945e-01 3.48055168e-01 8.22316505e-01] [1.46288945e-01 1.51944832e-01 8.22316505e-01] [1.46288945e-01 8.48055168e-01 8.22316505e-01] [6.61948286e-01 7.50312711e-01 8.92158052e-01] [6.61948286e-01 2.49687289e-01 8.92158052e-01] [1.61948286e-01 2.50312711e-01 8.92158052e-01] [1.61948286e-01 7.49687289e-01 8.92158052e-01] [1.88866481e-01 1.07617082e-01 3.33504218e-01] [1.88866481e-01 8.92382918e-01 3.33504218e-01] [6.88866481e-01 6.07617082e-01 3.33504218e-01] [6.88866481e-01 3.92382918e-01 3.33504218e-01] [5.92529143e-01 6.07989428e-01 6.83822407e-01] [5.92529143e-01 3.92010572e-01 6.83822407e-01] [9.25291427e-02 1.07989428e-01 6.83822407e-01] [9.25291427e-02 8.92010572e-01 6.83822407e-01] [3.65806675e-01 7.57794562e-01 1.01621660e-01] [3.65806675e-01 2.42205438e-01 1.01621660e-01] [8.65806675e-01 2.57794562e-01 1.01621660e-01] [8.65806675e-01 7.42205438e-01 1.01621660e-01] [7.91741154e-01 1.01390300e-01 6.73886425e-01] [7.91741154e-01 8.98609700e-01 6.73886425e-01] [2.91741154e-01 6.01390300e-01 6.73886425e-01] [2.91741154e-01 3.98609700e-01 6.73886425e-01] [8.94159077e-01 1.01306990e-01 3.06538657e-01] [8.94159077e-01 8.98693010e-01 3.06538657e-01] [3.94159077e-01 6.01306990e-01 3.06538657e-01] [3.94159077e-01 3.98693010e-01 3.06538657e-01]] cellpar = Cell([[10.055546924109928, 1.2815184935932316e-20, -0.0322158475420118], [9.878680225313142e-20, 14.617614361709805, -2.4330997574897115e-17], [2.279378743163024, -1.3665399059849324e-17, 8.465353252376753]]) forces = [[ 1.31240338e-07 -1.23403081e-24 7.64629502e-07] [ 1.31240338e-07 -1.23403081e-24 7.64629502e-07] [ 8.27155866e-07 1.20927404e-24 -7.51596740e-07] [ 8.27155866e-07 1.20927404e-24 -7.51596740e-07] [-4.21460043e-07 5.76819452e-26 -3.47383454e-08] [-4.21460043e-07 5.76819452e-26 -3.47383454e-08] [ 7.72388401e-07 -1.44769308e-25 8.78746573e-08] [ 7.72388401e-07 -1.44769308e-25 8.78746573e-08] [-8.89464414e-07 -1.45421356e-06 -3.31476004e-07] [-8.89464414e-07 1.45421356e-06 -3.31476004e-07] [-8.89464414e-07 -1.45421356e-06 -3.31476004e-07] [-8.89464414e-07 1.45421356e-06 -3.31476004e-07] [-1.67404409e-06 -1.66866794e-06 4.99458684e-07] [-1.67404409e-06 1.66866794e-06 4.99458684e-07] [-1.67404409e-06 -1.66866794e-06 4.99458684e-07] [-1.67404409e-06 1.66866794e-06 4.99458684e-07] [ 2.50279872e-08 6.64926864e-07 -5.09347186e-08] [ 2.50279872e-08 -6.64926864e-07 -5.09347186e-08] [ 2.50279872e-08 6.64926864e-07 -5.09347186e-08] [ 2.50279872e-08 -6.64926864e-07 -5.09347186e-08] [ 8.44100850e-07 -7.58660737e-09 -2.91646273e-07] [ 8.44100850e-07 7.58660737e-09 -2.91646273e-07] [ 8.44100850e-07 -7.58660737e-09 -2.91646273e-07] [ 8.44100850e-07 7.58660737e-09 -2.91646273e-07] [ 2.57787824e-06 -1.36689516e-08 9.63248995e-07] [ 2.57787824e-06 1.36689516e-08 9.63248995e-07] [ 2.57787824e-06 -1.36689516e-08 9.63248995e-07] [ 2.57787824e-06 1.36689516e-08 9.63248995e-07] [ 6.68768734e-07 -1.84237483e-06 -5.96917863e-07] [ 6.68768734e-07 1.84237483e-06 -5.96917863e-07] [ 6.68768734e-07 -1.84237483e-06 -5.96917863e-07] [ 6.68768734e-07 1.84237483e-06 -5.96917863e-07] [ 6.17058213e-07 1.09534500e-06 8.86567624e-08] [ 6.17058213e-07 -1.09534500e-06 8.86567624e-08] [ 6.17058213e-07 1.09534500e-06 8.86567624e-08] [ 6.17058213e-07 -1.09534500e-06 8.86567624e-08] [-8.79131345e-07 -1.49832097e-06 -1.14984875e-06] [-8.79131345e-07 1.49832097e-06 -1.14984875e-06] [-8.79131345e-07 -1.49832097e-06 -1.14984875e-06] [-8.79131345e-07 1.49832097e-06 -1.14984875e-06] [-6.97385730e-07 -8.57625382e-07 1.14908279e-06] [-6.97385730e-07 8.57625382e-07 1.14908279e-06] [-6.97385730e-07 -8.57625382e-07 1.14908279e-06] [-6.97385730e-07 8.57625382e-07 1.14908279e-06] [-6.34449078e-07 -2.95216979e-08 3.43546471e-08] [-6.34449078e-07 2.95216979e-08 3.43546471e-08] [-6.34449078e-07 -2.95216979e-08 3.43546471e-08] [-6.34449078e-07 2.95216979e-08 3.43546471e-08] [-4.63944675e-07 1.23146086e-06 -1.65118914e-07] [-4.63944675e-07 -1.23146086e-06 -1.65118914e-07] [-4.63944675e-07 1.23146086e-06 -1.65118914e-07] [-4.63944675e-07 -1.23146086e-06 -1.65118914e-07] [-6.04865072e-07 -2.85531120e-07 -1.06309206e-06] [-6.04865072e-07 2.85531120e-07 -1.06309206e-06] [-6.04865072e-07 -2.85531120e-07 -1.06309206e-06] [-6.04865072e-07 2.85531120e-07 -1.06309206e-06] [-1.22808675e-06 -2.86457203e-06 1.32886385e-06] [-1.22808675e-06 2.86457203e-06 1.32886385e-06] [-1.22808675e-06 -2.86457203e-06 1.32886385e-06] [-1.22808675e-06 2.86457203e-06 1.32886385e-06] [ 1.21323106e-07 -2.31980372e-06 -7.17698055e-08] [ 1.21323106e-07 2.31980372e-06 -7.17698055e-08] [ 1.21323106e-07 -2.31980372e-06 -7.17698055e-08] [ 1.21323106e-07 2.31980372e-06 -7.17698055e-08] [ 6.59392487e-07 -5.61213670e-07 1.21632918e-06] [ 6.59392487e-07 5.61213670e-07 1.21632918e-06] [ 6.59392487e-07 -5.61213670e-07 1.21632918e-06] [ 6.59392487e-07 5.61213670e-07 1.21632918e-06] [ 9.03159242e-07 1.22357443e-07 -1.59227506e-06] [ 9.03159242e-07 -1.22357443e-07 -1.59227506e-06] [ 9.03159242e-07 1.22357443e-07 -1.59227506e-06] [ 9.03159242e-07 -1.22357443e-07 -1.59227506e-06]] stress = [ 5.87599197e-08 -1.14113246e-07 6.15842387e-08 -1.30773817e-28 4.59152414e-08 -2.01330355e-27] energy per atom = -6.514017785040542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0