element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 17:53:45 -1473.897227 1.381160 BFGS: 1 17:53:45 -1475.107683 0.791696 BFGS: 2 17:53:45 -1475.560784 0.539590 BFGS: 3 17:53:45 -1475.715112 0.428569 BFGS: 4 17:53:45 -1475.791939 0.259148 BFGS: 5 17:53:45 -1475.813116 0.254164 BFGS: 6 17:53:45 -1475.828058 0.255685 BFGS: 7 17:53:46 -1475.837503 0.256852 BFGS: 8 17:53:46 -1475.848864 0.253730 BFGS: 9 17:53:46 -1475.862414 0.240277 BFGS: 10 17:53:46 -1475.877311 0.214750 BFGS: 11 17:53:46 -1475.889029 0.184509 BFGS: 12 17:53:46 -1475.899453 0.154932 BFGS: 13 17:53:46 -1475.915120 0.138784 BFGS: 14 17:53:47 -1475.925217 0.153740 BFGS: 15 17:53:47 -1475.938067 0.142083 BFGS: 16 17:53:48 -1475.949439 0.196307 BFGS: 17 17:53:49 -1475.960420 0.217145 BFGS: 18 17:53:50 -1475.973299 0.207439 BFGS: 19 17:53:50 -1475.988282 0.177967 BFGS: 20 17:53:51 -1476.002687 0.166839 BFGS: 21 17:53:51 -1476.013847 0.137331 BFGS: 22 17:53:52 -1476.021358 0.079809 BFGS: 23 17:53:52 -1476.023837 0.038499 BFGS: 24 17:53:53 -1476.024606 0.033666 BFGS: 25 17:53:54 -1476.025889 0.030883 BFGS: 26 17:53:54 -1476.027887 0.032723 BFGS: 27 17:53:56 -1476.028870 0.031992 BFGS: 28 17:53:57 -1476.029907 0.033095 BFGS: 29 17:53:57 -1476.030171 0.029283 BFGS: 30 17:53:58 -1476.024177 0.039804 BFGS: 31 17:53:58 -1476.024947 0.036883 BFGS: 32 17:53:59 -1476.025574 0.018581 BFGS: 33 17:54:00 -1476.025934 0.011057 BFGS: 34 17:54:01 -1476.026030 0.010687 BFGS: 35 17:54:02 -1476.025745 0.010984 BFGS: 36 17:54:03 -1476.026141 0.011506 BFGS: 37 17:54:04 -1476.026154 0.011773 BFGS: 38 17:54:04 -1476.026167 0.011881 BFGS: 39 17:54:05 -1476.025830 0.011828 BFGS: 40 17:54:05 -1476.026201 0.011634 BFGS: 41 17:54:06 -1476.025862 0.011172 BFGS: 42 17:54:07 -1476.026261 0.010660 BFGS: 43 17:54:07 -1476.025928 0.009898 BFGS: 44 17:54:07 -1476.026064 0.011980 BFGS: 45 17:54:08 -1476.026249 0.011522 BFGS: 46 17:54:08 -1476.026722 0.008083 BFGS: 47 17:54:09 -1476.026771 0.006548 BFGS: 48 17:54:09 -1476.026575 0.006576 BFGS: 49 17:54:10 -1476.026584 0.006506 BFGS: 50 17:54:10 -1476.026603 0.006896 BFGS: 51 17:54:10 -1476.026643 0.007686 BFGS: 52 17:54:11 -1476.026684 0.008985 BFGS: 53 17:54:11 -1476.026735 0.009009 BFGS: 54 17:54:12 -1476.026795 0.008113 BFGS: 55 17:54:13 -1476.026887 0.008352 BFGS: 56 17:54:14 -1476.026956 0.012666 BFGS: 57 17:54:15 -1476.028467 0.012282 BFGS: 58 17:54:15 -1476.028511 0.006640 BFGS: 59 17:54:16 -1476.028527 0.001749 BFGS: 60 17:54:16 -1476.028170 0.000755 BFGS: 61 17:54:17 -1476.028530 0.000571 BFGS: 62 17:54:17 -1476.028517 0.000580 BFGS: 63 17:54:17 -1476.028519 0.000575 BFGS: 64 17:54:18 -1476.028173 0.000546 BFGS: 65 17:54:18 -1476.028511 0.000546 BFGS: 66 17:54:19 -1476.028515 0.000541 BFGS: 67 17:54:19 -1476.028523 0.000485 BFGS: 68 17:54:19 -1476.028505 0.000642 BFGS: 69 17:54:20 -1476.028161 0.001130 BFGS: 70 17:54:20 -1476.028522 0.000929 BFGS: 71 17:54:20 -1476.028503 0.000468 BFGS: 72 17:54:21 -1476.028495 0.000126 BFGS: 73 17:54:22 -1476.028520 0.000005 BFGS: 74 17:54:23 -1476.028509 0.000002 BFGS: 75 17:54:23 -1476.028163 0.000092 BFGS: 76 17:54:24 -1476.028493 0.000075 BFGS: 77 17:54:24 -1476.028514 0.000002 BFGS: 78 17:54:24 -1476.028525 0.000001 BFGS: 79 17:54:25 -1476.028526 0.000001 BFGS: 80 17:54:26 -1476.028179 0.000092 BFGS: 81 17:54:26 -1476.028148 0.000094 BFGS: 82 17:54:27 -1476.028527 0.000001 BFGS: 83 17:54:27 -1476.028521 0.000001 BFGS: 84 17:54:27 -1476.028180 0.000092 BFGS: 85 17:54:28 -1476.028172 0.000092 BFGS: 86 17:54:28 -1476.028517 0.000001 BFGS: 87 17:54:28 -1476.028528 0.000001 BFGS: 88 17:54:29 -1476.028179 0.000092 BFGS: 89 17:54:29 -1476.028176 0.000092 BFGS: 90 17:54:30 -1476.028520 0.000001 BFGS: 91 17:54:31 -1476.028514 0.000002 BFGS: 92 17:54:31 -1476.028523 0.000000 BFGS: 93 17:54:32 -1476.028526 0.000001 BFGS: 94 17:54:33 -1476.028174 0.000092 BFGS: 95 17:54:33 -1476.028524 0.000000 BFGS: 96 17:54:33 -1476.028518 0.000000 BFGS: 97 17:54:33 -1476.028520 0.000000 BFGS: 98 17:54:34 -1476.028520 0.000000 BFGS: 99 17:54:34 -1476.028523 0.000000 BFGS: 100 17:54:34 -1476.028520 0.000000 BFGS: 101 17:54:35 -1476.028173 0.000092 BFGS: 102 17:54:35 -1476.028519 0.000000 BFGS: 103 17:54:36 -1476.028524 0.000000 BFGS: 104 17:54:37 -1476.028517 0.000000 BFGS: 105 17:54:37 -1476.028521 0.000000 BFGS: 106 17:54:38 -1476.028519 0.000000 BFGS: 107 17:54:38 -1476.028176 0.000092 BFGS: 108 17:54:38 -1476.028521 0.000000 BFGS: 109 17:54:39 -1476.028521 0.000000 BFGS: 110 17:54:39 -1476.028519 0.000000 BFGS: 111 17:54:40 -1476.028520 0.000000 BFGS: 112 17:54:40 -1476.028520 0.000000 BFGS: 113 17:54:41 -1476.028520 0.000000 BFGS: 114 17:54:41 -1476.028521 0.000000 BFGS: 115 17:54:42 -1476.028175 0.000092 BFGS: 116 17:54:42 -1476.028174 0.000092 BFGS: 117 17:54:42 -1476.028519 0.000000 BFGS: 118 17:54:43 -1476.028176 0.000092 BFGS: 119 17:54:43 -1476.028522 0.000000 BFGS: 120 17:54:44 -1476.028518 0.000000 BFGS: 121 17:54:44 -1476.028522 0.000000 BFGS: 122 17:54:44 -1476.028520 0.000000 BFGS: 123 17:54:45 -1476.028520 0.000000 BFGS: 124 17:54:45 -1476.028521 0.000000 BFGS: 125 17:54:46 -1476.028520 0.000000 BFGS: 126 17:54:47 -1476.028520 0.000000 BFGS: 127 17:54:47 -1476.028521 0.000000 BFGS: 128 17:54:48 -1476.028520 0.000000 BFGS: 129 17:54:48 -1476.028520 0.000000 BFGS: 130 17:54:49 -1476.028175 0.000092 BFGS: 131 17:54:49 -1476.028521 0.000000 BFGS: 132 17:54:50 -1476.028175 0.000092 BFGS: 133 17:54:51 -1476.028520 0.000000 BFGS: 134 17:54:51 -1476.028177 0.000092 BFGS: 135 17:54:52 -1476.028523 0.000000 BFGS: 136 17:54:53 -1476.028174 0.000092 BFGS: 137 17:54:54 -1476.028522 0.000000 BFGS: 138 17:54:54 -1476.028521 0.000000 BFGS: 139 17:54:55 -1476.028521 0.000000 BFGS: 140 17:54:55 -1476.028175 0.000092 BFGS: 141 17:54:56 -1476.028521 0.000000 BFGS: 142 17:54:57 -1476.028175 0.000092 BFGS: 143 17:54:58 -1476.028178 0.000092 BFGS: 144 17:54:58 -1476.028521 0.000000 BFGS: 145 17:54:59 -1476.028521 0.000000 BFGS: 146 17:54:59 -1476.028520 0.000000 BFGS: 147 17:55:00 -1476.028521 0.000000 BFGS: 148 17:55:00 -1476.028520 0.000000 BFGS: 149 17:55:01 -1476.028523 0.000000 BFGS: 150 17:55:01 -1476.028520 0.000000 BFGS: 151 17:55:02 -1476.028522 0.000000 BFGS: 152 17:55:03 -1476.028520 0.000000 BFGS: 153 17:55:03 -1476.028521 0.000000 BFGS: 154 17:55:04 -1476.028520 0.000000 BFGS: 155 17:55:05 -1476.028524 0.000000 BFGS: 156 17:55:05 -1476.028521 0.000000 BFGS: 157 17:55:06 -1476.028521 0.000000 BFGS: 158 17:55:06 -1476.028175 0.000092 BFGS: 159 17:55:06 -1476.028523 0.000000 BFGS: 160 17:55:07 -1476.028176 0.000092 BFGS: 161 17:55:08 -1476.028521 0.000000 BFGS: 162 17:55:08 -1476.028520 0.000000 BFGS: 163 17:55:09 -1476.028524 0.000000 BFGS: 164 17:55:10 -1476.028520 0.000000 BFGS: 165 17:55:10 -1476.028521 0.000000 BFGS: 166 17:55:11 -1476.028522 0.000000 BFGS: 167 17:55:12 -1476.028523 0.000000 BFGS: 168 17:55:12 -1476.028521 0.000000 BFGS: 169 17:55:13 -1476.028522 0.000000 BFGS: 170 17:55:14 -1476.028520 0.000000 BFGS: 171 17:55:14 -1476.028523 0.000000 BFGS: 172 17:55:15 -1476.028523 0.000000 BFGS: 173 17:55:16 -1476.028522 0.000000 BFGS: 174 17:55:16 -1476.028520 0.000000 BFGS: 175 17:55:17 -1476.028524 0.000000 BFGS: 176 17:55:17 -1476.028523 0.000000 BFGS: 177 17:55:18 -1476.028522 0.000000 BFGS: 178 17:55:18 -1476.028521 0.000000 BFGS: 179 17:55:19 -1476.028524 0.000000 BFGS: 180 17:55:19 -1476.028524 0.000000 BFGS: 181 17:55:20 -1476.028178 0.000092 BFGS: 182 17:55:20 -1476.028520 0.000000 BFGS: 183 17:55:21 -1476.028521 0.000000 BFGS: 184 17:55:21 -1476.028523 0.000000 BFGS: 185 17:55:22 -1476.028178 0.000092 BFGS: 186 17:55:23 -1476.028176 0.000092 BFGS: 187 17:55:24 -1476.028178 0.000092 BFGS: 188 17:55:25 -1476.028524 0.000000 BFGS: 189 17:55:25 -1476.028523 0.000000 BFGS: 190 17:55:25 -1476.028520 0.000000 BFGS: 191 17:55:26 -1476.028524 0.000000 BFGS: 192 17:55:26 -1476.028521 0.000000 BFGS: 193 17:55:27 -1476.028523 0.000000 BFGS: 194 17:55:28 -1476.028523 0.000000 BFGS: 195 17:55:28 -1476.028523 0.000000 BFGS: 196 17:55:28 -1476.028520 0.000000 BFGS: 197 17:55:29 -1476.028526 0.000000 BFGS: 198 17:55:30 -1476.028522 0.000000 BFGS: 199 17:55:30 -1476.028523 0.000000 BFGS: 200 17:55:30 -1476.028524 0.000000 BFGS: 201 17:55:32 -1476.028524 0.000000 BFGS: 202 17:55:32 -1476.028520 0.000000 BFGS: 203 17:55:32 -1476.028524 0.000000 BFGS: 204 17:55:33 -1476.028520 0.000000 BFGS: 205 17:55:33 -1476.028523 0.000000 BFGS: 206 17:55:34 -1476.028525 0.000000 BFGS: 207 17:55:35 -1476.028177 0.000092 BFGS: 208 17:55:35 -1476.028177 0.000092 BFGS: 209 17:55:36 -1476.028524 0.000000 BFGS: 210 17:55:37 -1476.028523 0.000000 BFGS: 211 17:55:37 -1476.028521 0.000000 BFGS: 212 17:55:37 -1476.028526 0.000000 BFGS: 213 17:55:38 -1476.028522 0.000000 BFGS: 214 17:55:38 -1476.028179 0.000092 BFGS: 215 17:55:39 -1476.028523 0.000000 BFGS: 216 17:55:40 -1476.028523 0.000000 BFGS: 217 17:55:41 -1476.028524 0.000000 BFGS: 218 17:55:41 -1476.028524 0.000000 BFGS: 219 17:55:42 -1476.028521 0.000000 BFGS: 220 17:55:43 -1476.028180 0.000092 BFGS: 221 17:55:43 -1476.028521 0.000000 BFGS: 222 17:55:44 -1476.028178 0.000092 BFGS: 223 17:55:44 -1476.028524 0.000000 BFGS: 224 17:55:44 -1476.028523 0.000000 BFGS: 225 17:55:45 -1476.028523 0.000000 BFGS: 226 17:55:45 -1476.028180 0.000092 BFGS: 227 17:55:46 -1476.028522 0.000000 BFGS: 228 17:55:46 -1476.028525 0.000000 BFGS: 229 17:55:47 -1476.028522 0.000000 BFGS: 230 17:55:47 -1476.028523 0.000000 BFGS: 231 17:55:48 -1476.028524 0.000000 BFGS: 232 17:55:48 -1476.028178 0.000092 BFGS: 233 17:55:49 -1476.028523 0.000000 BFGS: 234 17:55:49 -1476.028178 0.000092 BFGS: 235 17:55:50 -1476.028524 0.000000 BFGS: 236 17:55:50 -1476.028523 0.000000 BFGS: 237 17:55:50 -1476.028179 0.000092 BFGS: 238 17:55:51 -1476.028523 0.000000 BFGS: 239 17:55:52 -1476.028523 0.000000 BFGS: 240 17:55:52 -1476.028525 0.000000 BFGS: 241 17:55:52 -1476.028522 0.000000 BFGS: 242 17:55:54 -1476.028525 0.000000 BFGS: 243 17:55:54 -1476.028521 0.000000 BFGS: 244 17:55:55 -1476.028181 0.000092 BFGS: 245 17:55:55 -1476.028522 0.000000 BFGS: 246 17:55:57 -1476.028525 0.000000 BFGS: 247 17:55:57 -1476.028522 0.000000 BFGS: 248 17:55:57 -1476.028525 0.000000 BFGS: 249 17:55:58 -1476.028177 0.000092 BFGS: 250 17:55:59 -1476.028525 0.000000 BFGS: 251 17:55:59 -1476.028522 0.000000 BFGS: 252 17:55:59 -1476.028526 0.000000 BFGS: 253 17:56:00 -1476.028521 0.000000 BFGS: 254 17:56:00 -1476.028181 0.000092 BFGS: 255 17:56:01 -1476.028177 0.000092 BFGS: 256 17:56:02 -1476.028523 0.000000 BFGS: 257 17:56:03 -1476.028525 0.000000 BFGS: 258 17:56:03 -1476.028523 0.000000 BFGS: 259 17:56:03 -1476.028525 0.000000 BFGS: 260 17:56:04 -1476.028522 0.000000 BFGS: 261 17:56:05 -1476.028180 0.000092 BFGS: 262 17:56:05 -1476.028522 0.000000 BFGS: 263 17:56:06 -1476.028525 0.000000 BFGS: 264 17:56:06 -1476.028521 0.000000 BFGS: 265 17:56:07 -1476.028525 0.000000 BFGS: 266 17:56:07 -1476.028522 0.000000 BFGS: 267 17:56:08 -1476.028180 0.000092 BFGS: 268 17:56:08 -1476.028522 0.000000 BFGS: 269 17:56:09 -1476.028525 0.000000 BFGS: 270 17:56:09 -1476.028521 0.000000 BFGS: 271 17:56:10 -1476.028526 0.000000 BFGS: 272 17:56:10 -1476.028522 0.000000 BFGS: 273 17:56:11 -1476.028525 0.000000 BFGS: 274 17:56:11 -1476.028522 0.000000 BFGS: 275 17:56:12 -1476.028525 0.000000 BFGS: 276 17:56:13 -1476.028521 0.000000 BFGS: 277 17:56:13 -1476.028526 0.000000 BFGS: 278 17:56:14 -1476.028176 0.000092 BFGS: 279 17:56:14 -1476.028525 0.000000 BFGS: 280 17:56:15 -1476.028177 0.000092 BFGS: 281 17:56:15 -1476.028525 0.000000 BFGS: 282 17:56:16 -1476.028523 0.000000 BFGS: 283 17:56:16 -1476.028524 0.000000 BFGS: 284 17:56:16 -1476.028523 0.000000 BFGS: 285 17:56:17 -1476.028525 0.000000 BFGS: 286 17:56:18 -1476.028522 0.000000 BFGS: 287 17:56:18 -1476.028180 0.000092 BFGS: 288 17:56:19 -1476.028523 0.000000 BFGS: 289 17:56:19 -1476.028524 0.000000 BFGS: 290 17:56:19 -1476.028178 0.000092 BFGS: 291 17:56:19 -1476.028525 0.000000 BFGS: 292 17:56:20 -1476.028522 0.000000 BFGS: 293 17:56:20 -1476.028525 0.000000 BFGS: 294 17:56:20 -1476.028177 0.000092 BFGS: 295 17:56:21 -1476.028525 0.000000 BFGS: 296 17:56:21 -1476.028522 0.000000 BFGS: 297 17:56:21 -1476.028525 0.000000 BFGS: 298 17:56:22 -1476.028523 0.000000 BFGS: 299 17:56:22 -1476.028180 0.000092 BFGS: 300 17:56:22 -1476.028522 0.000000 BFGS: 301 17:56:22 -1476.028525 0.000000 BFGS: 302 17:56:23 -1476.028177 0.000092 BFGS: 303 17:56:23 -1476.028526 0.000000 BFGS: 304 17:56:24 -1476.028522 0.000000 BFGS: 305 17:56:24 -1476.028525 0.000000 BFGS: 306 17:56:25 -1476.028522 0.000000 BFGS: 307 17:56:25 -1476.028525 0.000000 BFGS: 308 17:56:26 -1476.028176 0.000092 BFGS: 309 17:56:26 -1476.028526 0.000000 BFGS: 310 17:56:26 -1476.028177 0.000092 BFGS: 311 17:56:27 -1476.028525 0.000000 BFGS: 312 17:56:28 -1476.028522 0.000000 BFGS: 313 17:56:28 -1476.028525 0.000000 BFGS: 314 17:56:28 -1476.028177 0.000092 BFGS: 315 17:56:28 -1476.028525 0.000000 BFGS: 316 17:56:29 -1476.028523 0.000000 BFGS: 317 17:56:29 -1476.028525 0.000000 BFGS: 318 17:56:29 -1476.028523 0.000000 BFGS: 319 17:56:30 -1476.028525 0.000000 BFGS: 320 17:56:32 -1476.028176 0.000092 BFGS: 321 17:56:32 -1476.028526 0.000000 BFGS: 322 17:56:33 -1476.028522 0.000000 BFGS: 323 17:56:33 -1476.028525 0.000000 BFGS: 324 17:56:34 -1476.028523 0.000000 BFGS: 325 17:56:34 -1476.028525 0.000000 BFGS: 326 17:56:35 -1476.028522 0.000000 BFGS: 327 17:56:35 -1476.028525 0.000000 BFGS: 328 17:56:36 -1476.028521 0.000000 BFGS: 329 17:56:37 -1476.028526 0.000000 BFGS: 330 17:56:37 -1476.028176 0.000092 BFGS: 331 17:56:37 -1476.028525 0.000000 BFGS: 332 17:56:38 -1476.028523 0.000000 BFGS: 333 17:56:38 -1476.028524 0.000000 BFGS: 334 17:56:38 -1476.028523 0.000000 BFGS: 335 17:56:39 -1476.028525 0.000000 BFGS: 336 17:56:39 -1476.028522 0.000000 BFGS: 337 17:56:39 -1476.028525 0.000000 BFGS: 338 17:56:40 -1476.028523 0.000000 BFGS: 339 17:56:40 -1476.028524 0.000000 BFGS: 340 17:56:41 -1476.028523 0.000000 BFGS: 341 17:56:41 -1476.028525 0.000000 BFGS: 342 17:56:41 -1476.028522 0.000000 BFGS: 343 17:56:41 -1476.028525 0.000000 BFGS: 344 17:56:42 -1476.028523 0.000000 BFGS: 345 17:56:42 -1476.028524 0.000000 BFGS: 346 17:56:43 -1476.028523 0.000000 BFGS: 347 17:56:43 -1476.028525 0.000000 BFGS: 348 17:56:44 -1476.028522 0.000000 BFGS: 349 17:56:44 -1476.028525 0.000000 BFGS: 350 17:56:45 -1476.028523 0.000000 BFGS: 351 17:56:45 -1476.028524 0.000000 BFGS: 352 17:56:46 -1476.028178 0.000092 BFGS: 353 17:56:46 -1476.028525 0.000000 BFGS: 354 17:56:46 -1476.028523 0.000000 BFGS: 355 17:56:47 -1476.028525 0.000000 BFGS: 356 17:56:47 -1476.028522 0.000000 BFGS: 357 17:56:47 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18:56:21 -1476.028516 0.000001 BFGS: 9731 18:56:21 -1476.028513 0.000001 BFGS: 9732 18:56:22 -1476.028513 0.000001 BFGS: 9733 18:56:22 -1476.028519 0.000001 BFGS: 9734 18:56:22 -1476.028513 0.000001 BFGS: 9735 18:56:22 -1476.028168 0.000091 BFGS: 9736 18:56:22 -1476.028168 0.000091 BFGS: 9737 18:56:23 -1476.028516 0.000001 BFGS: 9738 18:56:23 -1476.028513 0.000001 BFGS: 9739 18:56:23 -1476.028514 0.000001 BFGS: 9740 18:56:23 -1476.028167 0.000091 BFGS: 9741 18:56:24 -1476.028516 0.000001 BFGS: 9742 18:56:24 -1476.028513 0.000001 BFGS: 9743 18:56:24 -1476.028514 0.000001 BFGS: 9744 18:56:24 -1476.028513 0.000001 BFGS: 9745 18:56:25 -1476.028516 0.000001 BFGS: 9746 18:56:25 -1476.028513 0.000001 BFGS: 9747 18:56:25 -1476.028514 0.000001 BFGS: 9748 18:56:25 -1476.028513 0.000001 BFGS: 9749 18:56:25 -1476.028516 0.000001 BFGS: 9750 18:56:26 -1476.028516 0.000001 BFGS: 9751 18:56:26 -1476.028514 0.000001 BFGS: 9752 18:56:26 -1476.028516 0.000001 BFGS: 9753 18:56:26 -1476.028167 0.000091 BFGS: 9754 18:56:26 -1476.028516 0.000001 BFGS: 9755 18:56:26 -1476.028167 0.000091 BFGS: 9756 18:56:27 -1476.028516 0.000001 BFGS: 9757 18:56:27 -1476.028513 0.000001 BFGS: 9758 18:56:27 -1476.028514 0.000001 BFGS: 9759 18:56:27 -1476.028513 0.000001 BFGS: 9760 18:56:27 -1476.028168 0.000091 BFGS: 9761 18:56:28 -1476.028515 0.000001 BFGS: 9762 18:56:28 -1476.028169 0.000091 BFGS: 9763 18:56:28 -1476.028169 0.000091 BFGS: 9764 18:56:28 -1476.028515 0.000001 BFGS: 9765 18:56:29 -1476.028168 0.000091 BFGS: 9766 18:56:29 -1476.028516 0.000001 BFGS: 9767 18:56:29 -1476.028513 0.000001 BFGS: 9768 18:56:30 -1476.028514 0.000001 BFGS: 9769 18:56:30 -1476.028513 0.000001 BFGS: 9770 18:56:30 -1476.028514 0.000001 BFGS: 9771 18:56:31 -1476.028513 0.000001 BFGS: 9772 18:56:31 -1476.028516 0.000001 BFGS: 9773 18:56:31 -1476.028167 0.000091 BFGS: 9774 18:56:31 -1476.028516 0.000001 BFGS: 9775 18:56:31 -1476.028513 0.000001 BFGS: 9776 18:56:31 -1476.028514 0.000001 BFGS: 9777 18:56:32 -1476.028513 0.000001 BFGS: 9778 18:56:32 -1476.028516 0.000001 BFGS: 9779 18:56:32 -1476.028513 0.000001 BFGS: 9780 18:56:33 -1476.028514 0.000001 BFGS: 9781 18:56:33 -1476.028515 0.000001 BFGS: 9782 18:56:33 -1476.028518 0.000001 BFGS: 9783 18:56:34 -1476.028513 0.000001 BFGS: 9784 18:56:34 -1476.028513 0.000001 BFGS: 9785 18:56:34 -1476.028171 0.000091 BFGS: 9786 18:56:34 -1476.028168 0.000091 BFGS: 9787 18:56:35 -1476.028516 0.000001 BFGS: 9788 18:56:35 -1476.028513 0.000001 BFGS: 9789 18:56:35 -1476.028514 0.000001 BFGS: 9790 18:56:35 -1476.028167 0.000091 BFGS: 9791 18:56:35 -1476.028170 0.000091 BFGS: 9792 18:56:36 -1476.028513 0.000001 BFGS: 9793 18:56:36 -1476.028514 0.000001 BFGS: 9794 18:56:36 -1476.028513 0.000001 BFGS: 9795 18:56:36 -1476.028516 0.000001 BFGS: 9796 18:56:36 -1476.028167 0.000091 BFGS: 9797 18:56:37 -1476.028516 0.000001 BFGS: 9798 18:56:37 -1476.028513 0.000001 BFGS: 9799 18:56:37 -1476.028169 0.000091 BFGS: 9800 18:56:37 -1476.028515 0.000001 BFGS: 9801 18:56:37 -1476.028514 0.000001 BFGS: 9802 18:56:37 -1476.028513 0.000001 BFGS: 9803 18:56:38 -1476.028514 0.000001 BFGS: 9804 18:56:38 -1476.028513 0.000001 BFGS: 9805 18:56:39 -1476.028516 0.000001 BFGS: 9806 18:56:39 -1476.028513 0.000001 BFGS: 9807 18:56:40 -1476.028514 0.000001 BFGS: 9808 18:56:40 -1476.028515 0.000001 BFGS: 9809 18:56:40 -1476.028516 0.000001 BFGS: 9810 18:56:41 -1476.028513 0.000001 BFGS: 9811 18:56:41 -1476.028513 0.000001 BFGS: 9812 18:56:41 -1476.028516 0.000001 BFGS: 9813 18:56:41 -1476.028514 0.000001 BFGS: 9814 18:56:42 -1476.028170 0.000091 BFGS: 9815 18:56:42 -1476.028515 0.000001 BFGS: 9816 18:56:42 -1476.028168 0.000091 BFGS: 9817 18:56:42 -1476.028516 0.000001 BFGS: 9818 18:56:42 -1476.028513 0.000001 BFGS: 9819 18:56:42 -1476.028514 0.000001 BFGS: 9820 18:56:43 -1476.028513 0.000001 BFGS: 9821 18:56:43 -1476.028170 0.000091 BFGS: 9822 18:56:43 -1476.028168 0.000091 BFGS: 9823 18:56:43 -1476.028516 0.000001 BFGS: 9824 18:56:43 -1476.028167 0.000091 BFGS: 9825 18:56:43 -1476.028516 0.000001 BFGS: 9826 18:56:44 -1476.028513 0.000001 BFGS: 9827 18:56:44 -1476.028514 0.000001 BFGS: 9828 18:56:44 -1476.028167 0.000091 BFGS: 9829 18:56:44 -1476.028516 0.000001 BFGS: 9830 18:56:44 -1476.028167 0.000091 BFGS: 9831 18:56:44 -1476.028170 0.000091 BFGS: 9832 18:56:45 -1476.028513 0.000001 BFGS: 9833 18:56:45 -1476.028514 0.000001 BFGS: 9834 18:56:45 -1476.028513 0.000001 BFGS: 9835 18:56:46 -1476.028169 0.000091 BFGS: 9836 18:56:46 -1476.028516 0.000001 BFGS: 9837 18:56:46 -1476.028513 0.000001 BFGS: 9838 18:56:46 -1476.028514 0.000001 BFGS: 9839 18:56:46 -1476.028513 0.000001 BFGS: 9840 18:56:46 -1476.028514 0.000001 BFGS: 9841 18:56:46 -1476.028513 0.000001 BFGS: 9842 18:56:47 -1476.028516 0.000001 BFGS: 9843 18:56:47 -1476.028513 0.000001 BFGS: 9844 18:56:47 -1476.028168 0.000091 BFGS: 9845 18:56:47 -1476.028515 0.000001 BFGS: 9846 18:56:47 -1476.028168 0.000091 BFGS: 9847 18:56:48 -1476.028515 0.000001 BFGS: 9848 18:56:48 -1476.028169 0.000091 BFGS: 9849 18:56:48 -1476.028168 0.000091 BFGS: 9850 18:56:48 -1476.028516 0.000001 BFGS: 9851 18:56:49 -1476.028513 0.000001 BFGS: 9852 18:56:49 -1476.028514 0.000001 BFGS: 9853 18:56:49 -1476.028167 0.000091 BFGS: 9854 18:56:49 -1476.028516 0.000001 BFGS: 9855 18:56:49 -1476.028513 0.000001 BFGS: 9856 18:56:49 -1476.028169 0.000091 BFGS: 9857 18:56:49 -1476.028515 0.000001 BFGS: 9858 18:56:50 -1476.028514 0.000001 BFGS: 9859 18:56:50 -1476.028167 0.000091 BFGS: 9860 18:56:50 -1476.028170 0.000091 BFGS: 9861 18:56:50 -1476.028513 0.000001 BFGS: 9862 18:56:50 -1476.028514 0.000001 BFGS: 9863 18:56:50 -1476.028513 0.000001 BFGS: 9864 18:56:51 -1476.028169 0.000091 BFGS: 9865 18:56:51 -1476.028516 0.000001 BFGS: 9866 18:56:51 -1476.028513 0.000001 BFGS: 9867 18:56:51 -1476.028514 0.000001 BFGS: 9868 18:56:51 -1476.028513 0.000001 BFGS: 9869 18:56:51 -1476.028514 0.000001 BFGS: 9870 18:56:51 -1476.028513 0.000001 BFGS: 9871 18:56:52 -1476.028516 0.000001 BFGS: 9872 18:56:52 -1476.028513 0.000001 BFGS: 9873 18:56:52 -1476.028513 0.000001 BFGS: 9874 18:56:52 -1476.028173 0.000091 BFGS: 9875 18:56:52 -1476.028513 0.000001 BFGS: 9876 18:56:52 -1476.028514 0.000001 BFGS: 9877 18:56:52 -1476.028513 0.000001 BFGS: 9878 18:56:53 -1476.028170 0.000091 BFGS: 9879 18:56:53 -1476.028513 0.000001 BFGS: 9880 18:56:53 -1476.028514 0.000001 BFGS: 9881 18:56:53 -1476.028513 0.000001 BFGS: 9882 18:56:53 -1476.028170 0.000091 BFGS: 9883 18:56:53 -1476.028513 0.000001 BFGS: 9884 18:56:54 -1476.028514 0.000001 BFGS: 9885 18:56:54 -1476.028513 0.000001 BFGS: 9886 18:56:55 -1476.028516 0.000001 BFGS: 9887 18:56:55 -1476.028513 0.000001 BFGS: 9888 18:56:56 -1476.028168 0.000091 BFGS: 9889 18:56:56 -1476.028170 0.000091 BFGS: 9890 18:56:56 -1476.028515 0.000001 BFGS: 9891 18:56:56 -1476.028513 0.000001 BFGS: 9892 18:56:56 -1476.028514 0.000001 BFGS: 9893 18:56:57 -1476.028513 0.000001 BFGS: 9894 18:56:57 -1476.028516 0.000001 BFGS: 9895 18:56:57 -1476.028513 0.000001 BFGS: 9896 18:56:57 -1476.028514 0.000001 BFGS: 9897 18:56:57 -1476.028513 0.000001 BFGS: 9898 18:56:57 -1476.028519 0.000001 BFGS: 9899 18:56:57 -1476.028512 0.000001 BFGS: 9900 18:56:57 -1476.028168 0.000091 BFGS: 9901 18:56:57 -1476.028516 0.000001 BFGS: 9902 18:56:57 -1476.028513 0.000001 BFGS: 9903 18:56:57 -1476.028514 0.000001 BFGS: 9904 18:56:57 -1476.028513 0.000001 BFGS: 9905 18:56:57 -1476.028516 0.000001 BFGS: 9906 18:56:58 -1476.028513 0.000001 BFGS: 9907 18:56:58 -1476.028514 0.000001 BFGS: 9908 18:56:58 -1476.028170 0.000091 BFGS: 9909 18:56:58 -1476.028516 0.000001 BFGS: 9910 18:56:58 -1476.028513 0.000001 BFGS: 9911 18:56:58 -1476.028168 0.000091 BFGS: 9912 18:56:58 -1476.028515 0.000001 BFGS: 9913 18:56:58 -1476.028514 0.000001 BFGS: 9914 18:56:58 -1476.028513 0.000001 BFGS: 9915 18:56:58 -1476.028514 0.000001 BFGS: 9916 18:56:58 -1476.028168 0.000091 BFGS: 9917 18:56:58 -1476.028171 0.000091 BFGS: 9918 18:56:58 -1476.028513 0.000001 BFGS: 9919 18:56:59 -1476.028514 0.000001 BFGS: 9920 18:56:59 -1476.028513 0.000001 BFGS: 9921 18:56:59 -1476.028170 0.000091 BFGS: 9922 18:56:59 -1476.028513 0.000001 BFGS: 9923 18:56:59 -1476.028169 0.000091 BFGS: 9924 18:56:59 -1476.028169 0.000091 BFGS: 9925 18:56:59 -1476.028515 0.000001 BFGS: 9926 18:56:59 -1476.028168 0.000091 BFGS: 9927 18:56:59 -1476.028516 0.000001 BFGS: 9928 18:56:59 -1476.028167 0.000091 BFGS: 9929 18:56:59 -1476.028514 0.000001 BFGS: 9930 18:57:00 -1476.028167 0.000091 BFGS: 9931 18:57:00 -1476.028517 0.000001 BFGS: 9932 18:57:00 -1476.028513 0.000001 BFGS: 9933 18:57:00 -1476.028514 0.000001 BFGS: 9934 18:57:00 -1476.028513 0.000001 BFGS: 9935 18:57:00 -1476.028168 0.000091 BFGS: 9936 18:57:00 -1476.028516 0.000001 BFGS: 9937 18:57:00 -1476.028513 0.000001 BFGS: 9938 18:57:00 -1476.028169 0.000091 BFGS: 9939 18:57:01 -1476.028515 0.000001 BFGS: 9940 18:57:01 -1476.028514 0.000001 BFGS: 9941 18:57:01 -1476.028513 0.000001 BFGS: 9942 18:57:01 -1476.028514 0.000001 BFGS: 9943 18:57:01 -1476.028168 0.000091 BFGS: 9944 18:57:01 -1476.028171 0.000091 BFGS: 9945 18:57:01 -1476.028513 0.000001 BFGS: 9946 18:57:01 -1476.028514 0.000001 BFGS: 9947 18:57:02 -1476.028513 0.000001 BFGS: 9948 18:57:02 -1476.028516 0.000001 BFGS: 9949 18:57:02 -1476.028167 0.000091 BFGS: 9950 18:57:02 -1476.028516 0.000001 BFGS: 9951 18:57:02 -1476.028167 0.000091 BFGS: 9952 18:57:02 -1476.028169 0.000091 BFGS: 9953 18:57:03 -1476.028516 0.000001 BFGS: 9954 18:57:03 -1476.028167 0.000091 BFGS: 9955 18:57:03 -1476.028514 0.000001 BFGS: 9956 18:57:03 -1476.028513 0.000001 BFGS: 9957 18:57:03 -1476.028169 0.000091 BFGS: 9958 18:57:03 -1476.028515 0.000001 BFGS: 9959 18:57:03 -1476.028514 0.000001 BFGS: 9960 18:57:04 -1476.028513 0.000001 BFGS: 9961 18:57:04 -1476.028168 0.000091 BFGS: 9962 18:57:04 -1476.028515 0.000001 BFGS: 9963 18:57:04 -1476.028169 0.000091 BFGS: 9964 18:57:04 -1476.028513 0.000001 BFGS: 9965 18:57:04 -1476.028516 0.000001 BFGS: 9966 18:57:04 -1476.028513 0.000001 BFGS: 9967 18:57:05 -1476.028514 0.000001 BFGS: 9968 18:57:05 -1476.028513 0.000001 BFGS: 9969 18:57:05 -1476.028514 0.000001 BFGS: 9970 18:57:05 -1476.028513 0.000001 BFGS: 9971 18:57:05 -1476.028171 0.000091 BFGS: 9972 18:57:06 -1476.028168 0.000091 BFGS: 9973 18:57:06 -1476.028516 0.000001 BFGS: 9974 18:57:06 -1476.028513 0.000001 BFGS: 9975 18:57:06 -1476.028514 0.000001 BFGS: 9976 18:57:06 -1476.028167 0.000091 BFGS: 9977 18:57:06 -1476.028516 0.000001 BFGS: 9978 18:57:06 -1476.028513 0.000001 BFGS: 9979 18:57:06 -1476.028514 0.000001 BFGS: 9980 18:57:06 -1476.028513 0.000001 BFGS: 9981 18:57:07 -1476.028514 0.000001 BFGS: 9982 18:57:07 -1476.028513 0.000001 BFGS: 9983 18:57:07 -1476.028516 0.000001 BFGS: 9984 18:57:07 -1476.028170 0.000091 BFGS: 9985 18:57:07 -1476.028170 0.000091 BFGS: 9986 18:57:07 -1476.028513 0.000001 BFGS: 9987 18:57:08 -1476.028514 0.000001 BFGS: 9988 18:57:08 -1476.028513 0.000001 BFGS: 9989 18:57:08 -1476.028514 0.000001 BFGS: 9990 18:57:08 -1476.028168 0.000091 BFGS: 9991 18:57:08 -1476.028171 0.000091 BFGS: 9992 18:57:08 -1476.028513 0.000001 BFGS: 9993 18:57:08 -1476.028169 0.000091 BFGS: 9994 18:57:09 -1476.028515 0.000001 BFGS: 9995 18:57:09 -1476.028514 0.000001 BFGS: 9996 18:57:09 -1476.028513 0.000001 BFGS: 9997 18:57:09 -1476.028169 0.000091 BFGS: 9998 18:57:09 -1476.028515 0.000001 BFGS: 9999 18:57:09 -1476.028514 0.000001 BFGS: 10000 18:57:09 -1476.028167 0.000091 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.040316487142417e-05 eV/Angstrom Maximum stress component: 8.133472717819069e-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', '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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.59276660e-01 2.50000000e-01] [1.83772471e-35 7.40723340e-01 7.50000000e-01] [5.00000000e-01 7.59276660e-01 2.50000000e-01] [5.00000000e-01 2.40723340e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 6.58762997e-01 4.61727307e-01] [5.86846705e-36 3.41237003e-01 9.61727307e-01] [1.24857992e-36 6.58762997e-01 3.82726934e-02] [5.86259153e-36 3.41237003e-01 5.38272693e-01] [5.00000000e-01 1.58762997e-01 4.61727307e-01] [5.00000000e-01 8.41237003e-01 9.61727307e-01] [5.00000000e-01 1.58762997e-01 3.82726934e-02] [5.00000000e-01 8.41237003e-01 5.38272693e-01] [2.08802887e-36 9.08190220e-01 3.45247987e-01] [0.00000000e+00 9.18097798e-02 8.45247987e-01] [6.74126296e-37 9.08190220e-01 1.54752013e-01] [0.00000000e+00 9.18097798e-02 6.54752013e-01] [5.00000000e-01 4.08190220e-01 3.45247987e-01] [5.00000000e-01 5.91809780e-01 8.45247987e-01] [5.00000000e-01 4.08190220e-01 1.54752013e-01] [5.00000000e-01 5.91809780e-01 6.54752013e-01] [6.68896877e-01 3.07113852e-01 2.50000000e-01] [3.31103123e-01 6.92886148e-01 7.50000000e-01] [3.31103123e-01 3.07113852e-01 2.50000000e-01] [6.68896877e-01 6.92886148e-01 7.50000000e-01] [1.68896877e-01 8.07113852e-01 2.50000000e-01] [8.31103123e-01 1.92886148e-01 7.50000000e-01] [8.31103123e-01 8.07113852e-01 2.50000000e-01] [1.68896877e-01 1.92886148e-01 7.50000000e-01] [7.52270630e-01 1.89508712e-01 3.40902876e-01] [2.47729370e-01 8.10491288e-01 8.40902876e-01] [2.47729370e-01 1.89508712e-01 1.59097124e-01] [7.52270630e-01 8.10491288e-01 6.59097124e-01] [2.52270630e-01 6.89508712e-01 3.40902876e-01] [7.47729370e-01 3.10491288e-01 8.40902876e-01] [7.47729370e-01 6.89508712e-01 1.59097124e-01] [2.52270630e-01 3.10491288e-01 6.59097124e-01] [2.47729370e-01 8.10491288e-01 6.59097124e-01] [7.52270630e-01 1.89508712e-01 1.59097124e-01] [7.52270630e-01 8.10491288e-01 8.40902876e-01] [2.47729370e-01 1.89508712e-01 3.40902876e-01] [7.47729370e-01 3.10491288e-01 6.59097124e-01] [2.52270630e-01 6.89508712e-01 1.59097124e-01] [2.52270630e-01 3.10491288e-01 8.40902876e-01] [7.47729370e-01 6.89508712e-01 3.40902876e-01] [8.27762376e-01 1.17434601e-01 4.98353080e-01] [1.72237624e-01 8.82565399e-01 9.98353080e-01] [1.72237624e-01 1.17434601e-01 1.64691968e-03] [8.27762376e-01 8.82565399e-01 5.01646920e-01] [3.27762376e-01 6.17434601e-01 4.98353080e-01] [6.72237624e-01 3.82565399e-01 9.98353080e-01] [6.72237624e-01 6.17434601e-01 1.64691968e-03] [3.27762376e-01 3.82565399e-01 5.01646920e-01] [1.72237624e-01 8.82565399e-01 5.01646920e-01] [8.27762376e-01 1.17434601e-01 1.64691968e-03] [8.27762376e-01 8.82565399e-01 9.98353080e-01] [1.72237624e-01 1.17434601e-01 4.98353080e-01] [6.72237624e-01 3.82565399e-01 5.01646920e-01] [3.27762376e-01 6.17434601e-01 1.64691968e-03] [3.27762376e-01 3.82565399e-01 9.98353080e-01] [6.72237624e-01 6.17434601e-01 4.98353080e-01] [2.38462945e-36 8.60263171e-01 2.50000000e-01] [0.00000000e+00 1.39736829e-01 7.50000000e-01] [5.00000000e-01 3.60263171e-01 2.50000000e-01] [5.00000000e-01 6.39736829e-01 7.50000000e-01] [1.04298947e-36 9.21046857e-01 4.59165230e-01] [0.00000000e+00 7.89531430e-02 9.59165230e-01] [0.00000000e+00 9.21046857e-01 4.08347702e-02] [0.00000000e+00 7.89531430e-02 5.40834770e-01] [5.00000000e-01 4.21046857e-01 4.59165230e-01] [5.00000000e-01 5.78953143e-01 9.59165230e-01] [5.00000000e-01 4.21046857e-01 4.08347702e-02] [5.00000000e-01 5.78953143e-01 5.40834770e-01] [7.93702877e-01 2.37713814e-01 2.50000000e-01] [2.06297123e-01 7.62286186e-01 7.50000000e-01] [2.06297123e-01 2.37713814e-01 2.50000000e-01] [7.93702877e-01 7.62286186e-01 7.50000000e-01] [2.93702877e-01 7.37713814e-01 2.50000000e-01] [7.06297123e-01 2.62286186e-01 7.50000000e-01] [7.06297123e-01 7.37713814e-01 2.50000000e-01] [2.93702877e-01 2.62286186e-01 7.50000000e-01] [7.06195380e-01 1.76099698e-01 4.50336926e-01] [2.93804620e-01 8.23900302e-01 9.50336926e-01] [2.93804620e-01 1.76099698e-01 4.96630738e-02] [7.06195380e-01 8.23900302e-01 5.49663074e-01] [2.06195380e-01 6.76099698e-01 4.50336926e-01] [7.93804620e-01 3.23900302e-01 9.50336926e-01] [7.93804620e-01 6.76099698e-01 4.96630738e-02] [2.06195380e-01 3.23900302e-01 5.49663074e-01] [2.93804620e-01 8.23900302e-01 5.49663074e-01] [7.06195380e-01 1.76099698e-01 4.96630738e-02] [7.06195380e-01 8.23900302e-01 9.50336926e-01] [2.93804620e-01 1.76099698e-01 4.50336926e-01] [7.93804620e-01 3.23900302e-01 5.49663074e-01] [2.06195380e-01 6.76099698e-01 4.96630738e-02] [2.06195380e-01 3.23900302e-01 9.50336926e-01] [7.93804620e-01 6.76099698e-01 4.50336926e-01]] cellpar = Cell([[7.624624881248149, 4.512773772121126e-37, 0.0], [-3.875640843178996e-36, 19.11690820325902, 0.0], [0.0, 0.0, 14.226833558338562]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.00738424e-30 -4.63103902e-07 0.00000000e+00] [-3.00738424e-30 4.63103902e-07 0.00000000e+00] [ 9.38867508e-44 -4.63103902e-07 -3.76581149e-22] [-9.38867508e-44 4.63103902e-07 3.76581149e-22] [-7.81919903e-29 -4.52417445e-29 0.00000000e+00] [ 4.81181479e-29 -3.01611630e-29 0.00000000e+00] [ 6.01476849e-30 3.01611630e-29 -2.24459856e-29] [-2.40590739e-29 3.95865265e-29 1.12229928e-29] [ 3.60886109e-29 -6.78626168e-29 0.00000000e+00] [-3.30812267e-29 -1.50805815e-29 -2.24459856e-29] [ 2.40590739e-29 3.01611630e-29 0.00000000e+00] [-9.32289115e-29 -1.50805815e-29 1.12229928e-29] [-1.48861525e-42 7.34271368e-06 3.69146598e-05] [ 1.48861525e-42 -7.34271368e-06 3.69146598e-05] [-1.48861525e-42 7.34271368e-06 -3.69146598e-05] [ 1.48861525e-42 -7.34271368e-06 -3.69146598e-05] [-1.48861525e-42 7.34271368e-06 3.69146598e-05] [ 1.48861525e-42 -7.34271368e-06 3.69146598e-05] [-1.48861525e-42 7.34271368e-06 -3.69146598e-05] [ 1.48861525e-42 -7.34271368e-06 -3.69146598e-05] [-5.50668502e-33 1.28414408e-06 7.35687447e-05] [ 2.60339234e-43 -1.28414408e-06 7.35687447e-05] [-2.60339234e-43 1.28414408e-06 -7.35687447e-05] [ 2.60339234e-43 -1.28414408e-06 -7.35687447e-05] [-2.60339234e-43 1.28414408e-06 7.35687447e-05] [ 2.60339234e-43 -1.28414408e-06 7.35687447e-05] [-2.60339234e-43 1.28414408e-06 -7.35687447e-05] [ 2.60339234e-43 -1.28414408e-06 -7.35687447e-05] [ 4.87686513e-06 -7.74659838e-06 0.00000000e+00] [-4.87686513e-06 7.74659838e-06 0.00000000e+00] [-4.87686513e-06 -7.74659838e-06 0.00000000e+00] [ 4.87686513e-06 7.74659838e-06 0.00000000e+00] [ 4.87686513e-06 -7.74659838e-06 0.00000000e+00] [-4.87686513e-06 7.74659838e-06 0.00000000e+00] [-4.87686513e-06 -7.74659838e-06 0.00000000e+00] [ 4.87686513e-06 7.74659838e-06 0.00000000e+00] [-6.29662194e-07 5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 -5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 -5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 -5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 -5.08372996e-07 -6.06873298e-05] [ 6.29662194e-07 -5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 -5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 -5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 5.08372996e-07 -6.06873298e-05] [-6.29662194e-07 -5.08372996e-07 6.06873298e-05] [ 6.29662194e-07 5.08372996e-07 6.06873298e-05] [ 2.59133509e-06 3.92142482e-08 1.00051245e-05] [-2.59133509e-06 -3.92142482e-08 1.00051245e-05] [-2.59133509e-06 3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 -3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 3.92142482e-08 1.00051245e-05] [-2.59133509e-06 -3.92142482e-08 1.00051245e-05] [-2.59133509e-06 3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 -3.92142482e-08 -1.00051245e-05] [-2.59133509e-06 -3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 -3.92142482e-08 1.00051245e-05] [-2.59133509e-06 3.92142482e-08 1.00051245e-05] [-2.59133509e-06 -3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 3.92142482e-08 -1.00051245e-05] [ 2.59133509e-06 -3.92142482e-08 1.00051245e-05] [-2.59133509e-06 3.92142482e-08 1.00051245e-05] [ 7.01359969e-43 -3.45951410e-06 -7.53162297e-22] [-7.01359969e-43 3.45951410e-06 7.53162297e-22] [ 7.01359969e-43 -3.45951410e-06 -3.76581149e-22] [-7.01359969e-43 3.45951410e-06 3.76581149e-22] [-8.80895067e-43 4.34508532e-06 -5.76545840e-05] [ 8.80895067e-43 -4.34508532e-06 -5.76545840e-05] [-8.80895067e-43 4.34508532e-06 5.76545840e-05] [ 8.80895067e-43 -4.34508532e-06 5.76545840e-05] [-8.80895067e-43 4.34508532e-06 -5.76545840e-05] [ 8.80895067e-43 -4.34508532e-06 -5.76545840e-05] [-8.80895067e-43 4.34508532e-06 5.76545840e-05] [ 8.80895067e-43 -4.34508532e-06 5.76545840e-05] [-1.28177904e-06 -1.29711330e-07 7.53162297e-22] [ 1.28177904e-06 1.29711330e-07 -7.53162297e-22] [ 1.28177904e-06 -1.29711330e-07 0.00000000e+00] [-1.28177904e-06 1.29711330e-07 0.00000000e+00] [-1.28177904e-06 -1.29711330e-07 7.53162297e-22] [ 1.28177904e-06 1.29711330e-07 -7.53162297e-22] [ 1.28177904e-06 -1.29711330e-07 7.53162297e-22] [-1.28177904e-06 1.29711330e-07 -7.53162297e-22] [-3.06605249e-06 -7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 -7.30659703e-06 9.04031649e-05] [-3.06605249e-06 7.30659703e-06 9.04031649e-05] [-3.06605249e-06 -7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 -7.30659703e-06 9.04031649e-05] [-3.06605249e-06 7.30659703e-06 9.04031649e-05] [ 3.06605249e-06 7.30659703e-06 9.04031649e-05] [-3.06605249e-06 -7.30659703e-06 9.04031649e-05] [-3.06605249e-06 7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 -7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 7.30659703e-06 9.04031649e-05] [-3.06605249e-06 -7.30659703e-06 9.04031649e-05] [-3.06605249e-06 7.30659703e-06 -9.04031649e-05] [ 3.06605249e-06 -7.30659703e-06 -9.04031649e-05]] stress = [-8.13347272e-07 -5.26960460e-07 5.97747140e-07 0.00000000e+00 0.00000000e+00 5.06694071e-43] energy per atom = -13.666927476415374 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0