element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 17:44:52 -630.619130 1.154551 BFGS: 1 17:44:53 -631.307727 0.767516 BFGS: 2 17:44:53 -631.060725 7.401394 BFGS: 3 17:44:54 -631.925371 0.830644 BFGS: 4 17:44:55 -632.152290 0.628564 BFGS: 5 17:44:56 -632.544105 0.880553 BFGS: 6 17:44:56 -632.658662 0.361633 BFGS: 7 17:44:58 -632.700048 0.350857 BFGS: 8 17:44:59 -632.728330 0.369832 BFGS: 9 17:45:01 -632.762841 0.546174 BFGS: 10 17:45:04 -632.826198 0.344508 BFGS: 11 17:45:05 -632.893473 0.316854 BFGS: 12 17:45:06 -632.957758 0.308746 BFGS: 13 17:45:08 -633.014762 0.288569 BFGS: 14 17:45:09 -633.069788 0.303168 BFGS: 15 17:45:10 -633.118584 0.290294 BFGS: 16 17:45:11 -633.167209 0.282447 BFGS: 17 17:45:13 -633.215094 0.270258 BFGS: 18 17:45:14 -633.261491 0.259290 BFGS: 19 17:45:17 -633.304830 0.249315 BFGS: 20 17:45:19 -633.347899 0.239815 BFGS: 21 17:45:20 -633.386411 0.234245 BFGS: 22 17:45:21 -633.426292 0.230330 BFGS: 23 17:45:22 -633.463787 0.261633 BFGS: 24 17:45:24 -633.498908 0.220760 BFGS: 25 17:45:25 -633.534191 0.257150 BFGS: 26 17:45:26 -633.569125 0.199999 BFGS: 27 17:45:28 -633.603742 0.254302 BFGS: 28 17:45:29 -633.637480 0.215226 BFGS: 29 17:45:30 -633.673034 0.266214 BFGS: 30 17:45:31 -633.705937 0.296000 BFGS: 31 17:45:32 -633.738305 0.249100 BFGS: 32 17:45:33 -633.769565 0.255670 BFGS: 33 17:45:34 -633.800277 0.249028 BFGS: 34 17:45:35 -633.829540 0.255623 BFGS: 35 17:45:36 -633.858031 0.253640 BFGS: 36 17:45:37 -633.887489 0.248973 BFGS: 37 17:45:38 -633.915304 0.255961 BFGS: 38 17:45:40 -633.942636 0.240460 BFGS: 39 17:45:41 -633.968795 0.226893 BFGS: 40 17:45:42 -633.994481 0.211859 BFGS: 41 17:45:43 -634.018667 0.202196 BFGS: 42 17:45:44 -634.041961 0.179326 BFGS: 43 17:45:45 -634.063427 0.154240 BFGS: 44 17:45:46 -634.083237 0.156860 BFGS: 45 17:45:47 -634.101682 0.157873 BFGS: 46 17:45:50 -634.118954 0.171463 BFGS: 47 17:45:51 -634.134951 0.163026 BFGS: 48 17:45:53 -634.148919 0.258295 BFGS: 49 17:45:55 -634.163284 0.295572 BFGS: 50 17:45:57 -634.178120 0.286331 BFGS: 51 17:45:59 -634.196083 0.211458 BFGS: 52 17:46:01 -634.211029 0.123435 BFGS: 53 17:46:03 -634.222215 0.101908 BFGS: 54 17:46:04 -634.235248 0.106224 BFGS: 55 17:46:06 -634.242099 0.105011 BFGS: 56 17:46:08 -634.247829 0.100654 BFGS: 57 17:46:10 -634.252556 0.102955 BFGS: 58 17:46:11 -634.256695 0.105880 BFGS: 59 17:46:12 -634.260836 0.122906 BFGS: 60 17:46:14 -634.268224 0.164225 BFGS: 61 17:46:15 -634.276690 0.212290 BFGS: 62 17:46:15 -634.289064 0.223575 BFGS: 63 17:46:16 -634.312206 0.216152 BFGS: 64 17:46:17 -634.331567 0.298858 BFGS: 65 17:46:20 -634.350780 0.137644 BFGS: 66 17:46:21 -634.375466 0.121782 BFGS: 67 17:46:24 -634.390060 0.117557 BFGS: 68 17:46:25 -634.401619 0.117874 BFGS: 69 17:46:26 -634.411892 0.124266 BFGS: 70 17:46:27 -634.421425 0.128530 BFGS: 71 17:46:29 -634.430466 0.130517 BFGS: 72 17:46:32 -634.439100 0.130926 BFGS: 73 17:46:33 -634.447358 0.129675 BFGS: 74 17:46:35 -634.455228 0.127034 BFGS: 75 17:46:36 -634.462696 0.127206 BFGS: 76 17:46:38 -634.469742 0.128627 BFGS: 77 17:46:39 -634.476369 0.129392 BFGS: 78 17:46:41 -634.482574 0.129466 BFGS: 79 17:46:42 -634.488400 0.128832 BFGS: 80 17:46:43 -634.494239 0.127414 BFGS: 81 17:46:44 -634.498796 0.126370 BFGS: 82 17:46:45 -634.503441 0.124414 BFGS: 83 17:46:46 -634.508190 0.121435 BFGS: 84 17:46:47 -634.513560 0.117607 BFGS: 85 17:46:47 -634.524237 0.382454 BFGS: 86 17:46:48 -634.528832 0.374567 BFGS: 87 17:46:49 -634.534124 0.358653 BFGS: 88 17:46:50 -634.542577 0.430799 BFGS: 89 17:46:51 -634.564135 0.354877 BFGS: 90 17:46:52 -634.586380 0.326266 BFGS: 91 17:46:53 -634.606610 0.322262 BFGS: 92 17:46:54 -634.623822 0.316385 BFGS: 93 17:46:55 -634.629521 0.308572 BFGS: 94 17:46:56 -634.634139 0.299994 BFGS: 95 17:46:57 -634.638713 0.290044 BFGS: 96 17:46:58 -634.643341 0.278885 BFGS: 97 17:46:59 -634.649648 0.264781 BFGS: 98 17:47:00 -634.654366 0.251297 BFGS: 99 17:47:01 -634.659047 0.236760 BFGS: 100 17:47:01 -634.663864 0.221220 BFGS: 101 17:47:02 -634.668884 0.204662 BFGS: 102 17:47:03 -634.674237 0.187002 BFGS: 103 17:47:04 -634.680583 0.168123 BFGS: 104 17:47:05 -634.689127 0.147298 BFGS: 105 17:47:05 -634.694542 0.140186 BFGS: 106 17:47:06 -634.699981 0.138565 BFGS: 107 17:47:07 -634.703737 0.155056 BFGS: 108 17:47:08 -634.707193 0.180400 BFGS: 109 17:47:10 -634.711111 0.202912 BFGS: 110 17:47:11 -634.718141 0.250661 BFGS: 111 17:47:12 -634.718769 0.236328 BFGS: 112 17:47:13 -634.720192 0.227864 BFGS: 113 17:47:13 -634.721654 0.224280 BFGS: 114 17:47:14 -634.722786 0.223713 BFGS: 115 17:47:15 -634.723529 0.225175 BFGS: 116 17:47:15 -634.724216 0.227171 BFGS: 117 17:47:16 -634.721858 0.231795 BFGS: 118 17:47:16 -634.723688 0.229274 BFGS: 119 17:47:17 -634.725263 0.224350 BFGS: 120 17:47:18 -634.726130 0.214883 BFGS: 121 17:47:18 -634.726346 0.200218 BFGS: 122 17:47:19 -634.725685 0.180321 BFGS: 123 17:47:19 -634.724276 0.157512 BFGS: 124 17:47:20 -634.723849 0.144399 BFGS: 125 17:47:21 -634.724096 0.132804 BFGS: 126 17:47:21 -634.721744 0.117246 BFGS: 127 17:47:22 -634.723467 0.126546 BFGS: 128 17:47:23 -634.724647 0.136198 BFGS: 129 17:47:23 -634.725480 0.141843 BFGS: 130 17:47:24 -634.725868 0.142757 BFGS: 131 17:47:25 -634.726561 0.135868 BFGS: 132 17:47:25 -634.727621 0.122295 BFGS: 133 17:47:26 -634.730151 0.106671 BFGS: 134 17:47:26 -634.733644 0.095177 BFGS: 135 17:47:27 -634.737845 0.090851 BFGS: 136 17:47:28 -634.741507 0.092278 BFGS: 137 17:47:28 -634.744471 0.093762 BFGS: 138 17:47:29 -634.746236 0.090103 BFGS: 139 17:47:29 -634.747449 0.079356 BFGS: 140 17:47:30 -634.748482 0.062237 BFGS: 141 17:47:30 -634.747604 0.057054 BFGS: 142 17:47:31 -634.748666 0.036505 BFGS: 143 17:47:32 -634.750401 0.033605 BFGS: 144 17:47:32 -634.751136 0.026021 BFGS: 145 17:47:33 -634.751757 0.027828 BFGS: 146 17:47:33 -634.751619 0.034077 BFGS: 147 17:47:34 -634.751182 0.029650 BFGS: 148 17:47:34 -634.750855 0.026308 BFGS: 149 17:47:35 -634.750716 0.027250 BFGS: 150 17:47:36 -634.750948 0.035036 BFGS: 151 17:47:36 -634.751614 0.039532 BFGS: 152 17:47:37 -634.752627 0.045717 BFGS: 153 17:47:37 -634.754872 0.076422 BFGS: 154 17:47:38 -634.754594 0.049206 BFGS: 155 17:47:38 -634.754389 0.030235 BFGS: 156 17:47:39 -634.754085 0.028853 BFGS: 157 17:47:40 -634.754011 0.028947 BFGS: 158 17:47:40 -634.754235 0.029044 BFGS: 159 17:47:41 -634.754778 0.041439 BFGS: 160 17:47:41 -634.755493 0.027565 BFGS: 161 17:47:42 -634.756224 0.027133 BFGS: 162 17:47:43 -634.757552 0.026047 BFGS: 163 17:47:45 -634.758362 0.025419 BFGS: 164 17:47:46 -634.759049 0.025159 BFGS: 165 17:47:47 -634.759208 0.025567 BFGS: 166 17:47:49 -634.758840 0.026542 BFGS: 167 17:47:50 -634.758014 0.032351 BFGS: 168 17:47:51 -634.756821 0.038579 BFGS: 169 17:47:52 -634.753885 0.044141 BFGS: 170 17:47:53 -634.753922 0.048524 BFGS: 171 17:47:55 -634.753782 0.041317 BFGS: 172 17:47:56 -634.754610 0.034585 BFGS: 173 17:47:57 -634.755630 0.031961 BFGS: 174 17:47:58 -634.756582 0.030089 BFGS: 175 17:48:00 -634.757391 0.025495 BFGS: 176 17:48:01 -634.757899 0.023436 BFGS: 177 17:48:03 -634.757943 0.024755 BFGS: 178 17:48:03 -634.757791 0.026242 BFGS: 179 17:48:04 -634.757544 0.028047 BFGS: 180 17:48:06 -634.757457 0.028366 BFGS: 181 17:48:07 -634.757382 0.028529 BFGS: 182 17:48:08 -634.757357 0.028379 BFGS: 183 17:48:09 -634.757386 0.028173 BFGS: 184 17:48:10 -634.757398 0.028032 BFGS: 185 17:48:11 -634.757412 0.027951 BFGS: 186 17:48:12 -634.757400 0.027921 BFGS: 187 17:48:13 -634.757363 0.027941 BFGS: 188 17:48:14 -634.757308 0.027997 BFGS: 189 17:48:15 -634.757252 0.028072 BFGS: 190 17:48:15 -634.757209 0.028133 BFGS: 191 17:48:16 -634.757182 0.028180 BFGS: 192 17:48:17 -634.757171 0.028205 BFGS: 193 17:48:18 -634.757171 0.028213 BFGS: 194 17:48:19 -634.757174 0.028212 BFGS: 195 17:48:20 -634.757177 0.028207 BFGS: 196 17:48:20 -634.757178 0.028200 BFGS: 197 17:48:21 -634.757178 0.028191 BFGS: 198 17:48:22 -634.757177 0.028182 BFGS: 199 17:48:23 -634.757176 0.028173 BFGS: 200 17:48:24 -634.757175 0.028167 BFGS: 201 17:48:25 -634.757175 0.028138 BFGS: 202 17:48:26 -634.757098 0.027389 BFGS: 203 17:48:27 -634.757174 0.028156 BFGS: 204 17:48:28 -634.757175 0.028161 BFGS: 205 17:48:29 -634.757175 0.028162 BFGS: 206 17:48:29 -634.757176 0.028140 BFGS: 207 17:48:30 -634.757176 0.028162 BFGS: 208 17:48:32 -634.757177 0.028162 BFGS: 209 17:48:33 -634.757179 0.028160 BFGS: 210 17:48:34 -634.757181 0.028156 BFGS: 211 17:48:35 -634.757183 0.028147 BFGS: 212 17:48:35 -634.757184 0.028131 BFGS: 213 17:48:36 -634.757183 0.028103 BFGS: 214 17:48:38 -634.757177 0.028063 BFGS: 215 17:48:39 -634.757166 0.028015 BFGS: 216 17:48:40 -634.757147 0.027977 BFGS: 217 17:48:40 -634.757125 0.028012 BFGS: 218 17:48:41 -634.757118 0.028238 BFGS: 219 17:48:41 -634.757152 0.028709 BFGS: 220 17:48:41 -634.757222 0.029209 BFGS: 221 17:48:41 -634.757284 0.029475 BFGS: 222 17:48:42 -634.757334 0.029606 BFGS: 223 17:48:43 -634.757405 0.029719 BFGS: 224 17:48:44 -634.757518 0.029806 BFGS: 225 17:48:45 -634.757709 0.031675 BFGS: 226 17:48:46 -634.758036 0.041337 BFGS: 227 17:48:47 -634.758586 0.054439 BFGS: 228 17:48:48 -634.759420 0.067375 BFGS: 229 17:48:49 -634.760339 0.067837 BFGS: 230 17:48:50 -634.760702 0.042957 BFGS: 231 17:48:50 -634.760337 0.012057 BFGS: 232 17:48:51 -634.760014 0.000798 BFGS: 233 17:48:53 -634.759951 0.000127 BFGS: 234 17:48:55 -634.759950 0.000052 BFGS: 235 17:48:55 -634.759951 0.000025 BFGS: 236 17:48:56 -634.759951 0.000003 BFGS: 237 17:48:58 -634.759951 0.000001 BFGS: 238 17:48:59 -634.759951 0.000002 BFGS: 239 17:49:00 -634.759952 0.000058 BFGS: 240 17:49:00 -634.759951 0.000001 BFGS: 241 17:49:00 -634.759951 0.000000 BFGS: 242 17:49:02 -634.759951 0.000002 BFGS: 243 17:49:03 -634.759951 0.000002 BFGS: 244 17:49:05 -634.759951 0.000002 BFGS: 245 17:49:05 -634.759951 0.000001 BFGS: 246 17:49:06 -634.759952 0.000002 BFGS: 247 17:49:06 -634.759952 0.000004 BFGS: 248 17:49:06 -634.759951 0.000002 BFGS: 249 17:49:07 -634.759951 0.000002 BFGS: 250 17:49:08 -634.759951 0.000002 BFGS: 251 17:49:09 -634.759951 0.000002 BFGS: 252 17:49:09 -634.759951 0.000002 BFGS: 253 17:49:10 -634.759951 0.000002 BFGS: 254 17:49:11 -634.759951 0.000002 BFGS: 255 17:49:12 -634.759951 0.000001 BFGS: 256 17:49:13 -634.759951 0.000001 BFGS: 257 17:49:15 -634.759951 0.000001 BFGS: 258 17:49:16 -634.759951 0.000000 BFGS: 259 17:49:17 -634.759951 0.000000 BFGS: 260 17:49:19 -634.759951 0.000002 BFGS: 261 17:49:20 -634.759951 0.000001 BFGS: 262 17:49:21 -634.759951 0.000001 BFGS: 263 17:49:23 -634.759951 0.000001 BFGS: 264 17:49:25 -634.759951 0.000001 BFGS: 265 17:49:26 -634.759951 0.000001 BFGS: 266 17:49:27 -634.759952 0.000005 BFGS: 267 17:49:28 -634.759952 0.000001 BFGS: 268 17:49:29 -634.759952 0.000002 BFGS: 269 17:49:30 -634.759951 0.000002 BFGS: 270 17:49:31 -634.759951 0.000001 BFGS: 271 17:49:33 -634.759951 0.000001 BFGS: 272 17:49:34 -634.759951 0.000001 BFGS: 273 17:49:35 -634.759951 0.000001 BFGS: 274 17:49:36 -634.759951 0.000001 BFGS: 275 17:49:37 -634.759951 0.000001 BFGS: 276 17:49:38 -634.759951 0.000001 BFGS: 277 17:49:39 -634.759951 0.000001 BFGS: 278 17:49:40 -634.759951 0.000001 BFGS: 279 17:49:41 -634.759951 0.000001 BFGS: 280 17:49:42 -634.759951 0.000001 BFGS: 281 17:49:43 -634.759951 0.000002 BFGS: 282 17:49:44 -634.759951 0.000001 BFGS: 283 17:49:45 -634.759951 0.000001 BFGS: 284 17:49:46 -634.759951 0.000001 BFGS: 285 17:49:47 -634.759951 0.000001 BFGS: 286 17:49:49 -634.759951 0.000001 BFGS: 287 17:49:49 -634.759951 0.000001 BFGS: 288 17:49:50 -634.759951 0.000001 BFGS: 289 17:49:52 -634.759951 0.000001 BFGS: 290 17:49:53 -634.759951 0.000001 BFGS: 291 17:49:54 -634.759951 0.000000 BFGS: 292 17:49:55 -634.759951 0.000001 BFGS: 293 17:49:56 -634.759951 0.000000 BFGS: 294 17:49:57 -634.759951 0.000000 BFGS: 295 17:49:58 -634.759951 0.000000 BFGS: 296 17:49:59 -634.759951 0.000001 BFGS: 297 17:50:00 -634.759951 0.000000 BFGS: 298 17:50:01 -634.759951 0.000001 BFGS: 299 17:50:02 -634.759951 0.000000 BFGS: 300 17:50:03 -634.759951 0.000002 BFGS: 301 17:50:04 -634.759951 0.000002 BFGS: 302 17:50:05 -634.759951 0.000001 BFGS: 303 17:50:06 -634.759951 0.000001 BFGS: 304 17:50:07 -634.759951 0.000001 BFGS: 305 17:50:08 -634.759951 0.000001 BFGS: 306 17:50:08 -634.759951 0.000000 BFGS: 307 17:50:09 -634.759951 0.000001 BFGS: 308 17:50:10 -634.759951 0.000000 BFGS: 309 17:50:11 -634.759951 0.000001 BFGS: 310 17:50:12 -634.759951 0.000000 BFGS: 311 17:50:13 -634.759951 0.000000 BFGS: 312 17:50:14 -634.759951 0.000000 BFGS: 313 17:50:15 -634.759951 0.000000 BFGS: 314 17:50:16 -634.759951 0.000001 BFGS: 315 17:50:17 -634.759951 0.000000 BFGS: 316 17:50:18 -634.759951 0.000000 BFGS: 317 17:50:19 -634.759951 0.000000 BFGS: 318 17:50:20 -634.759952 0.000001 BFGS: 319 17:50:21 -634.759952 0.000000 BFGS: 320 17:50:22 -634.759952 0.000001 BFGS: 321 17:50:23 -634.759952 0.000002 BFGS: 322 17:50:24 -634.759951 0.000001 BFGS: 323 17:50:26 -634.759951 0.000001 BFGS: 324 17:50:27 -634.759951 0.000002 BFGS: 325 17:50:28 -634.759951 0.000001 BFGS: 326 17:50:29 -634.759952 0.000003 BFGS: 327 17:50:30 -634.759952 0.000002 BFGS: 328 17:50:31 -634.759952 0.000001 BFGS: 329 17:50:33 -634.759951 0.000001 BFGS: 330 17:50:34 -634.759951 0.000000 BFGS: 331 17:50:35 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-634.759951 0.000000 BFGS: 857 17:59:41 -634.759951 0.000000 BFGS: 858 17:59:42 -634.759951 0.000000 BFGS: 859 17:59:43 -634.759951 0.000000 BFGS: 860 17:59:44 -634.759951 0.000000 BFGS: 861 17:59:45 -634.759951 0.000000 BFGS: 862 17:59:46 -634.759951 0.000000 Minimization converged after 862 steps. Maximum force component: 7.099772129662689e-09 eV/Angstrom Maximum stress component: 5.8120280368544547e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[9.16826230e-02 2.33594515e-34 3.77057254e-31] [9.08317377e-01 0.00000000e+00 7.85729590e-31] [5.91682623e-01 5.00000000e-01 3.80543734e-31] [4.08317377e-01 5.00000000e-01 7.84839925e-31] [3.02683879e-01 0.00000000e+00 0.00000000e+00] [6.97316121e-01 7.51930250e-33 4.93006242e-32] [8.02683879e-01 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-1.16024706e-09] [-2.71150982e-09 -1.55569114e-09 1.16024706e-09] [ 2.71150982e-09 1.55569114e-09 1.16024706e-09] [ 2.71150982e-09 -1.55569114e-09 -1.16024706e-09] [-2.71150982e-09 1.55569114e-09 -1.16024706e-09] [-2.71150982e-09 -1.55569114e-09 1.16024706e-09] [ 2.71150982e-09 1.55569114e-09 1.16024706e-09] [-3.07980646e-10 4.49335261e-10 1.89030796e-09] [ 3.07980646e-10 -4.49335261e-10 1.89030796e-09] [ 3.07980646e-10 4.49335261e-10 -1.89030796e-09] [-3.07980646e-10 -4.49335261e-10 -1.89030796e-09] [-3.07980646e-10 4.49335261e-10 1.89030796e-09] [ 3.07980646e-10 -4.49335261e-10 1.89030796e-09] [ 3.07980646e-10 4.49335261e-10 -1.89030796e-09] [-3.07980646e-10 -4.49335261e-10 -1.89030796e-09] [ 2.24672618e-11 -8.88545024e-10 -3.16771262e-09] [-2.24672618e-11 8.88545024e-10 -3.16771262e-09] [-2.24672618e-11 -8.88545024e-10 3.16771262e-09] [ 2.24672618e-11 8.88545024e-10 3.16771262e-09] [ 2.24672618e-11 -8.88545024e-10 -3.16771262e-09] [-2.24672618e-11 8.88545024e-10 -3.16771262e-09] [-2.24672618e-11 -8.88545024e-10 3.16771262e-09] [ 2.24672618e-11 8.88545024e-10 3.16771262e-09] [-6.58234829e-10 -2.76588649e-10 1.70160298e-09] [ 6.58234829e-10 2.76588649e-10 1.70160298e-09] [ 6.58234829e-10 -2.76588649e-10 -1.70160298e-09] [-6.58234829e-10 2.76588649e-10 -1.70160298e-09] [-6.58234829e-10 -2.76588649e-10 1.70160298e-09] [ 6.58234829e-10 2.76588649e-10 1.70160298e-09] [ 6.58234829e-10 -2.76588649e-10 -1.70160298e-09] [-6.58234829e-10 2.76588649e-10 -1.70160298e-09] [-3.62380468e-09 1.85409357e-09 -1.81188799e-09] [ 3.62380468e-09 -1.85409357e-09 -1.81188799e-09] [ 3.62380468e-09 1.85409357e-09 1.81188799e-09] [-3.62380468e-09 -1.85409357e-09 1.81188799e-09] [-3.62380468e-09 1.85409357e-09 -1.81188799e-09] [ 3.62380468e-09 -1.85409357e-09 -1.81188799e-09] [ 3.62380468e-09 1.85409357e-09 1.81188799e-09] [-3.62380468e-09 -1.85409357e-09 1.81188799e-09] [-3.63526370e-09 6.28566004e-09 1.26963265e-09] [ 3.63526370e-09 -6.28566004e-09 1.26963265e-09] [ 3.63526370e-09 6.28566004e-09 -1.26963265e-09] [-3.63526370e-09 -6.28566004e-09 -1.26963265e-09] [-3.63526370e-09 6.28566004e-09 1.26963265e-09] [ 3.63526370e-09 -6.28566004e-09 1.26963265e-09] [ 3.63526370e-09 6.28566004e-09 -1.26963265e-09] [-3.63526370e-09 -6.28566004e-09 -1.26963265e-09] [-2.09916772e-09 2.89523640e-09 -5.39995263e-10] [ 2.09916772e-09 -2.89523640e-09 -5.39995263e-10] [ 2.09916772e-09 2.89523640e-09 5.39995263e-10] [-2.09916772e-09 -2.89523640e-09 5.39995263e-10] [-2.09916772e-09 2.89523640e-09 -5.39995263e-10] [ 2.09916772e-09 -2.89523640e-09 -5.39995263e-10] [ 2.09916772e-09 2.89523640e-09 5.39995263e-10] [-2.09916772e-09 -2.89523640e-09 5.39995263e-10] [ 7.09977213e-09 3.34693816e-09 6.35577403e-11] [-7.09977213e-09 -3.34693816e-09 6.35577403e-11] [-7.09977213e-09 3.34693816e-09 -6.35577403e-11] [ 7.09977213e-09 -3.34693816e-09 -6.35577403e-11] [ 7.09977213e-09 3.34693816e-09 6.35577403e-11] [-7.09977213e-09 -3.34693816e-09 6.35577403e-11] [-7.09977213e-09 3.34693816e-09 -6.35577403e-11] [ 7.09977213e-09 -3.34693816e-09 -6.35577403e-11]] stress = [-5.81202804e-11 -3.95005996e-11 -1.65586101e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.5160697257454006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0