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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 14:52:24 -981.036886 1.847495 BFGS: 1 14:52:24 -982.148423 0.869315 BFGS: 2 14:52:24 -982.499471 0.468651 BFGS: 3 14:52:25 -982.567923 0.294803 BFGS: 4 14:52:25 -982.597511 0.281757 BFGS: 5 14:52:25 -982.614184 0.284764 BFGS: 6 14:52:26 -982.630673 0.299892 BFGS: 7 14:52:26 -982.638808 0.310302 BFGS: 8 14:52:26 -982.652257 0.313693 BFGS: 9 14:52:26 -982.672796 0.298993 BFGS: 10 14:52:27 -982.690886 0.270839 BFGS: 11 14:52:27 -982.709425 0.235593 BFGS: 12 14:52:27 -982.727458 0.209828 BFGS: 13 14:52:28 -982.743231 0.204170 BFGS: 14 14:52:28 -982.756100 0.189058 BFGS: 15 14:52:28 -982.769157 0.166038 BFGS: 16 14:52:29 -982.782455 0.136353 BFGS: 17 14:52:29 -982.791251 0.126950 BFGS: 18 14:52:29 -982.799564 0.143880 BFGS: 19 14:52:30 -982.806512 0.160297 BFGS: 20 14:52:30 -982.814251 0.146239 BFGS: 21 14:52:30 -982.823571 0.109939 BFGS: 22 14:52:30 -982.830937 0.130762 BFGS: 23 14:52:31 -982.837285 0.122556 BFGS: 24 14:52:31 -982.842072 0.117491 BFGS: 25 14:52:31 -982.847146 0.091733 BFGS: 26 14:52:32 -982.848709 0.089849 BFGS: 27 14:52:32 -982.852947 0.099647 BFGS: 28 14:52:32 -982.859432 0.083245 BFGS: 29 14:52:32 -982.865544 0.078631 BFGS: 30 14:52:33 -982.869943 0.067471 BFGS: 31 14:52:33 -982.873075 0.064735 BFGS: 32 14:52:33 -982.875436 0.055847 BFGS: 33 14:52:33 -982.877092 0.056495 BFGS: 34 14:52:34 -982.877958 0.060457 BFGS: 35 14:52:34 -982.879009 0.066100 BFGS: 36 14:52:34 -982.880405 0.070767 BFGS: 37 14:52:35 -982.884173 0.072833 BFGS: 38 14:52:35 -982.885285 0.071280 BFGS: 39 14:52:35 -982.888548 0.066632 BFGS: 40 14:52:36 -982.891592 0.090049 BFGS: 41 14:52:36 -982.895177 0.094981 BFGS: 42 14:52:36 -982.898344 0.061119 BFGS: 43 14:52:37 -982.899955 0.036876 BFGS: 44 14:52:37 -982.900729 0.035897 BFGS: 45 14:52:37 -982.901332 0.038567 BFGS: 46 14:52:38 -982.902321 0.041391 BFGS: 47 14:52:38 -982.903329 0.041767 BFGS: 48 14:52:38 -982.904916 0.039417 BFGS: 49 14:52:39 -982.905381 0.036418 BFGS: 50 14:52:39 -982.905797 0.034044 BFGS: 51 14:52:39 -982.906572 0.032309 BFGS: 52 14:52:40 -982.907177 0.039206 BFGS: 53 14:52:40 -982.907984 0.043471 BFGS: 54 14:52:40 -982.909135 0.054331 BFGS: 55 14:52:40 -982.910560 0.059661 BFGS: 56 14:52:41 -982.912635 0.058250 BFGS: 57 14:52:41 -982.914045 0.062847 BFGS: 58 14:52:41 -982.918200 0.067151 BFGS: 59 14:52:42 -982.920068 0.058636 BFGS: 60 14:52:42 -982.922516 0.050681 BFGS: 61 14:52:42 -982.924506 0.048999 BFGS: 62 14:52:43 -982.926896 0.043333 BFGS: 63 14:52:43 -982.930849 0.034987 BFGS: 64 14:52:43 -982.931380 0.027504 BFGS: 65 14:52:44 -982.932080 0.027873 BFGS: 66 14:52:44 -982.932569 0.024996 BFGS: 67 14:52:44 -982.932976 0.019131 BFGS: 68 14:52:44 -982.933222 0.019450 BFGS: 69 14:52:45 -982.934894 0.020930 BFGS: 70 14:52:45 -982.935148 0.019504 BFGS: 71 14:52:45 -982.935300 0.016822 BFGS: 72 14:52:46 -982.935305 0.020476 BFGS: 73 14:52:46 -982.935391 0.021371 BFGS: 74 14:52:46 -982.934129 0.019749 BFGS: 75 14:52:47 -982.934267 0.016078 BFGS: 76 14:52:47 -982.935744 0.011978 BFGS: 77 14:52:47 -982.935867 0.010916 BFGS: 78 14:52:48 -982.935907 0.009042 BFGS: 79 14:52:48 -982.935957 0.009572 BFGS: 80 14:52:48 -982.936033 0.010644 BFGS: 81 14:52:49 -982.936098 0.011832 BFGS: 82 14:52:49 -982.936115 0.012950 BFGS: 83 14:52:49 -982.934904 0.013824 BFGS: 84 14:52:50 -982.934999 0.014185 BFGS: 85 14:52:50 -982.935067 0.013524 BFGS: 86 14:52:51 -982.935131 0.012673 BFGS: 87 14:52:51 -982.935160 0.012067 BFGS: 88 14:52:52 -982.936620 0.011761 BFGS: 89 14:52:52 -982.936665 0.011701 BFGS: 90 14:52:52 -982.935365 0.012093 BFGS: 91 14:52:53 -982.935370 0.012650 BFGS: 92 14:52:53 -982.934068 0.012540 BFGS: 93 14:52:53 -982.934107 0.011930 BFGS: 94 14:52:54 -982.934188 0.010647 BFGS: 95 14:52:54 -982.934297 0.014766 BFGS: 96 14:52:54 -982.935045 0.022202 BFGS: 97 14:52:55 -982.935600 0.028255 BFGS: 98 14:52:55 -982.937241 0.027952 BFGS: 99 14:52:56 -982.937836 0.023202 BFGS: 100 14:52:56 -982.937961 0.020891 BFGS: 101 14:52:56 -982.938879 0.020408 BFGS: 102 14:52:57 -982.938875 0.020207 BFGS: 103 14:52:58 -982.939243 0.022495 BFGS: 104 14:52:58 -982.939897 0.033302 BFGS: 105 14:52:58 -982.940585 0.038781 BFGS: 106 14:52:59 -982.943091 0.038758 BFGS: 107 14:52:59 -982.944308 0.035319 BFGS: 108 14:52:59 -982.945372 0.035878 BFGS: 109 14:53:00 -982.947172 0.036573 BFGS: 110 14:53:00 -982.947740 0.036201 BFGS: 111 14:53:01 -982.947929 0.038724 BFGS: 112 14:53:01 -982.949264 0.043239 BFGS: 113 14:53:02 -982.949946 0.045764 BFGS: 114 14:53:02 -982.950730 0.045763 BFGS: 115 14:53:03 -982.951748 0.049799 BFGS: 116 14:53:03 -982.952495 0.055177 BFGS: 117 14:53:03 -982.955281 0.059454 BFGS: 118 14:53:04 -982.957268 0.061429 BFGS: 119 14:53:04 -982.959915 0.060684 BFGS: 120 14:53:04 -982.962149 0.056858 BFGS: 121 14:53:05 -982.963056 0.048036 BFGS: 122 14:53:05 -982.966053 0.033728 BFGS: 123 14:53:06 -982.966686 0.043483 BFGS: 124 14:53:07 -982.967216 0.045461 BFGS: 125 14:53:07 -982.967821 0.036812 BFGS: 126 14:53:08 -982.968281 0.040542 BFGS: 127 14:53:08 -982.968722 0.041283 BFGS: 128 14:53:09 -982.969931 0.035547 BFGS: 129 14:53:09 -982.970760 0.033349 BFGS: 130 14:53:10 -982.973214 0.034240 BFGS: 131 14:53:10 -982.975730 0.035424 BFGS: 132 14:53:10 -982.977349 0.031877 BFGS: 133 14:53:11 -982.978680 0.027953 BFGS: 134 14:53:11 -982.981340 0.023602 BFGS: 135 14:53:12 -982.981121 0.019733 BFGS: 136 14:53:12 -982.981348 0.017737 BFGS: 137 14:53:13 -982.981470 0.015079 BFGS: 138 14:53:13 -982.981576 0.016076 BFGS: 139 14:53:14 -982.981724 0.015792 BFGS: 140 14:53:14 -982.983171 0.016016 BFGS: 141 14:53:15 -982.983275 0.014592 BFGS: 142 14:53:15 -982.983337 0.014796 BFGS: 143 14:53:16 -982.983485 0.013901 BFGS: 144 14:53:16 -982.983277 0.014647 BFGS: 145 14:53:17 -982.983445 0.016878 BFGS: 146 14:53:17 -982.983687 0.016280 BFGS: 147 14:53:17 -982.983795 0.020811 BFGS: 148 14:53:18 -982.984617 0.022179 BFGS: 149 14:53:18 -982.986441 0.021914 BFGS: 150 14:53:18 -982.987263 0.023080 BFGS: 151 14:53:19 -982.988281 0.021978 BFGS: 152 14:53:19 -982.989386 0.022842 BFGS: 153 14:53:20 -982.990101 0.021643 BFGS: 154 14:53:21 -982.990268 0.027628 BFGS: 155 14:53:21 -982.990678 0.029333 BFGS: 156 14:53:22 -982.990653 0.028293 BFGS: 157 14:53:22 -982.990878 0.026119 BFGS: 158 14:53:23 -982.991024 0.021923 BFGS: 159 14:53:23 -982.991323 0.020816 BFGS: 160 14:53:24 -982.991907 0.021792 BFGS: 161 14:53:24 -982.992086 0.021718 BFGS: 162 14:53:25 -982.992173 0.022059 BFGS: 163 14:53:25 -982.992333 0.021844 BFGS: 164 14:53:26 -982.992587 0.026095 BFGS: 165 14:53:26 -982.994477 0.036355 BFGS: 166 14:53:27 -982.995971 0.045088 BFGS: 167 14:53:27 -982.996409 0.047467 BFGS: 168 14:53:28 -982.998914 0.045951 BFGS: 169 14:53:28 -983.000041 0.042553 BFGS: 170 14:53:29 -983.002280 0.037313 BFGS: 171 14:53:29 -983.003065 0.031907 BFGS: 172 14:53:30 -983.004117 0.025121 BFGS: 173 14:53:30 -983.005310 0.016252 BFGS: 174 14:53:30 -983.005562 0.008031 BFGS: 175 14:53:31 -983.005582 0.008376 BFGS: 176 14:53:31 -983.005595 0.008139 BFGS: 177 14:53:32 -983.005597 0.008576 BFGS: 178 14:53:32 -983.005615 0.009399 BFGS: 179 14:53:33 -983.005664 0.010249 BFGS: 180 14:53:33 -983.005738 0.013256 BFGS: 181 14:53:34 -983.004588 0.022886 BFGS: 182 14:53:35 -983.004512 0.033824 BFGS: 183 14:53:35 -983.004923 0.038385 BFGS: 184 14:53:36 -983.005574 0.033953 BFGS: 185 14:53:36 -983.005958 0.021805 BFGS: 186 14:53:36 -983.006511 0.006506 BFGS: 187 14:53:37 -983.006538 0.002394 BFGS: 188 14:53:37 -983.006547 0.000779 BFGS: 189 14:53:38 -983.006544 0.000392 BFGS: 190 14:53:39 -983.006546 0.000174 BFGS: 191 14:53:39 -983.006546 0.000112 BFGS: 192 14:53:40 -983.006539 0.000073 BFGS: 193 14:53:40 -983.006546 0.000030 BFGS: 194 14:53:41 -983.006546 0.000009 BFGS: 195 14:53:42 -983.006554 0.000004 BFGS: 196 14:53:42 -983.006548 0.000002 BFGS: 197 14:53:42 -983.006549 0.000002 BFGS: 198 14:53:43 -983.006542 0.000000 BFGS: 199 14:53:43 -983.006538 0.000001 BFGS: 200 14:53:44 -983.006541 0.000001 BFGS: 201 14:53:44 -983.006544 0.000000 BFGS: 202 14:53:45 -983.006539 0.000001 BFGS: 203 14:53:45 -983.006538 0.000000 BFGS: 204 14:53:46 -983.006542 0.000001 BFGS: 205 14:53:47 -983.006546 0.000000 BFGS: 206 14:53:47 -983.006550 0.000001 BFGS: 207 14:53:48 -983.006542 0.000001 BFGS: 208 14:53:48 -983.006549 0.000001 BFGS: 209 14:53:48 -983.006542 0.000000 BFGS: 210 14:53:49 -983.006544 0.000001 BFGS: 211 14:53:49 -983.006544 0.000000 BFGS: 212 14:53:50 -983.006545 0.000001 BFGS: 213 14:53:50 -983.006543 0.000000 BFGS: 214 14:53:51 -983.006543 0.000000 BFGS: 215 14:53:51 -983.006545 0.000000 BFGS: 216 14:53:52 -983.006545 0.000001 BFGS: 217 14:53:52 -983.006546 0.000000 BFGS: 218 14:53:52 -983.006546 0.000000 BFGS: 219 14:53:53 -983.006543 0.000000 BFGS: 220 14:53:53 -983.006542 0.000000 BFGS: 221 14:53:54 -983.006544 0.000000 BFGS: 222 14:53:55 -983.006542 0.000001 BFGS: 223 14:53:55 -983.006543 0.000000 BFGS: 224 14:53:56 -983.006543 0.000001 BFGS: 225 14:53:56 -983.006539 0.000000 BFGS: 226 14:53:56 -983.006545 0.000000 BFGS: 227 14:53:57 -983.006541 0.000000 BFGS: 228 14:53:57 -983.006543 0.000001 BFGS: 229 14:53:57 -983.006540 0.000000 BFGS: 230 14:53:58 -983.006548 0.000001 BFGS: 231 14:53:58 -983.006544 0.000000 BFGS: 232 14:53:59 -983.006542 0.000000 BFGS: 233 14:53:59 -983.006542 0.000000 BFGS: 234 14:54:00 -983.006542 0.000000 BFGS: 235 14:54:01 -983.006542 0.000000 BFGS: 236 14:54:01 -983.006539 0.000000 BFGS: 237 14:54:01 -983.006542 0.000000 BFGS: 238 14:54:02 -983.006541 0.000000 BFGS: 239 14:54:03 -983.006542 0.000000 BFGS: 240 14:54:03 -983.006540 0.000000 BFGS: 241 14:54:04 -983.006542 0.000000 BFGS: 242 14:54:04 -983.006539 0.000000 BFGS: 243 14:54:05 -983.006542 0.000000 BFGS: 244 14:54:05 -983.006541 0.000001 BFGS: 245 14:54:06 -983.006537 0.000000 BFGS: 246 14:54:06 -983.006544 0.000000 BFGS: 247 14:54:07 -983.006542 0.000000 BFGS: 248 14:54:07 -983.006541 0.000000 BFGS: 249 14:54:08 -983.006538 0.000000 BFGS: 250 14:54:08 -983.006544 0.000000 BFGS: 251 14:54:09 -983.006542 0.000000 BFGS: 252 14:54:09 -983.006540 0.000000 BFGS: 253 14:54:10 -983.006540 0.000000 BFGS: 254 14:54:10 -983.006543 0.000001 BFGS: 255 14:54:10 -983.006539 0.000000 BFGS: 256 14:54:11 -983.006543 0.000000 BFGS: 257 14:54:11 -983.006543 0.000000 BFGS: 258 14:54:12 -983.006544 0.000001 BFGS: 259 14:54:13 -983.006540 0.000000 BFGS: 260 14:54:13 -983.006543 0.000000 BFGS: 261 14:54:14 -983.006541 0.000000 BFGS: 262 14:54:14 -983.006543 0.000001 BFGS: 263 14:54:15 -983.006539 0.000000 BFGS: 264 14:54:16 -983.006543 0.000000 BFGS: 265 14:54:16 -983.006541 0.000000 BFGS: 266 14:54:17 -983.006540 0.000000 BFGS: 267 14:54:17 -983.006541 0.000000 BFGS: 268 14:54:18 -983.006546 0.000001 BFGS: 269 14:54:18 -983.006542 0.000000 BFGS: 270 14:54:19 -983.006541 0.000001 BFGS: 271 14:54:19 -983.006538 0.000000 BFGS: 272 14:54:20 -983.006543 0.000000 BFGS: 273 14:54:20 -983.006542 0.000000 BFGS: 274 14:54:21 -983.006539 0.000000 BFGS: 275 14:54:22 -983.006543 0.000000 BFGS: 276 14:54:22 -983.006541 0.000000 BFGS: 277 14:54:22 -983.006540 0.000001 BFGS: 278 14:54:23 -983.006542 0.000000 BFGS: 279 14:54:23 -983.006540 0.000001 BFGS: 280 14:54:24 -983.006541 0.000000 BFGS: 281 14:54:25 -983.006540 0.000000 BFGS: 282 14:54:25 -983.006541 0.000000 BFGS: 283 14:54:25 -983.006539 0.000001 BFGS: 284 14:54:26 -983.006543 0.000000 BFGS: 285 14:54:27 -983.006541 0.000000 BFGS: 286 14:54:27 -983.006541 0.000000 BFGS: 287 14:54:28 -983.006539 0.000000 BFGS: 288 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Maximum force component: 1.3853141202239422e-07 eV/Angstrom Maximum stress component: 1.7109250985006097e-09 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 = [[7.33026754e-01 0.00000000e+00 7.05224725e-01] [2.33026754e-01 5.00000000e-01 7.05224725e-01] [2.42198638e-01 8.75617381e-35 2.95253776e-01] [7.42198638e-01 5.00000000e-01 2.95253776e-01] [8.69301607e-01 0.00000000e+00 2.52934666e-01] [3.69301607e-01 5.00000000e-01 2.52934666e-01] [1.20982191e-01 0.00000000e+00 7.40342092e-01] [6.20982191e-01 5.00000000e-01 7.40342092e-01] [4.34957448e-01 6.04727085e-01 6.95309260e-01] 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Cell([[10.19505097807772, -2.6581815754311853e-19, -0.07557249339656419], [-4.0908645741750317e-19, 15.67151491874702, 1.206044935865289e-19], [2.2747087016988905, 1.412445277572656e-19, 8.598081611894132]]) forces = [[ 5.24997877e-09 7.91651464e-28 3.98470850e-08] [ 5.24997877e-09 7.91651464e-28 3.98470850e-08] [-3.51700415e-09 -1.48842474e-27 -6.78494686e-08] [-3.51700415e-09 -1.48842474e-27 -6.78494686e-08] [ 1.53780849e-08 2.03398455e-28 2.58465780e-08] [ 1.53780849e-08 2.03398455e-28 2.58465780e-08] [ 2.88308848e-08 -6.18160748e-29 2.94214584e-08] [ 2.88308848e-08 -6.18160748e-29 2.94214584e-08] [ 7.84198798e-10 7.60264238e-09 -1.99700822e-08] [ 7.84198798e-10 -7.60264238e-09 -1.99700822e-08] [ 7.84198798e-10 7.60264238e-09 -1.99700822e-08] [ 7.84198798e-10 -7.60264238e-09 -1.99700822e-08] [-1.14045035e-09 1.16552000e-08 8.73601218e-09] [-1.14045035e-09 -1.16552000e-08 8.73601218e-09] [-1.14045035e-09 1.16552000e-08 8.73601218e-09] [-1.14045035e-09 -1.16552000e-08 8.73601218e-09] [-2.80486185e-08 1.30213348e-08 -6.73477126e-09] [-2.80486185e-08 -1.30213348e-08 -6.73477126e-09] [-2.80486185e-08 1.30213348e-08 -6.73477126e-09] [-2.80486185e-08 -1.30213348e-08 -6.73477126e-09] [-1.54300242e-08 2.29363859e-08 7.16410060e-09] [-1.54300242e-08 -2.29363859e-08 7.16410060e-09] [-1.54300242e-08 2.29363859e-08 7.16410060e-09] [-1.54300242e-08 -2.29363859e-08 7.16410060e-09] [ 4.06271112e-09 2.40409457e-08 2.43966412e-08] [ 4.06271112e-09 -2.40409457e-08 2.43966412e-08] [ 4.06271112e-09 2.40409457e-08 2.43966412e-08] [ 4.06271112e-09 -2.40409457e-08 2.43966412e-08] [ 1.48047638e-08 2.20992460e-08 -4.21055136e-09] [ 1.48047638e-08 -2.20992460e-08 -4.21055136e-09] [ 1.48047638e-08 2.20992460e-08 -4.21055136e-09] [ 1.48047638e-08 -2.20992460e-08 -4.21055136e-09] [-3.69490211e-08 -7.59659953e-09 2.94103220e-08] [-3.69490211e-08 7.59659953e-09 2.94103220e-08] [-3.69490211e-08 -7.59659953e-09 2.94103220e-08] [-3.69490211e-08 7.59659953e-09 2.94103220e-08] [-1.83737735e-08 1.83617013e-08 -5.39896723e-09] [-1.83737735e-08 -1.83617013e-08 -5.39896723e-09] [-1.83737735e-08 1.83617013e-08 -5.39896723e-09] [-1.83737735e-08 -1.83617013e-08 -5.39896723e-09] [-3.98697357e-09 4.02535431e-08 4.71012056e-08] [-3.98697357e-09 -4.02535431e-08 4.71012056e-08] [-3.98697357e-09 4.02535431e-08 4.71012056e-08] [-3.98697357e-09 -4.02535431e-08 4.71012056e-08] [-1.25083520e-08 -1.09693662e-07 -3.68752781e-08] [-1.25083520e-08 1.09693662e-07 -3.68752781e-08] [-1.25083520e-08 -1.09693662e-07 -3.68752781e-08] [-1.25083520e-08 1.09693662e-07 -3.68752781e-08] [-8.60710826e-09 1.22914759e-07 -1.06257268e-08] [-8.60710826e-09 -1.22914759e-07 -1.06257268e-08] [-8.60710826e-09 1.22914759e-07 -1.06257268e-08] [-8.60710826e-09 -1.22914759e-07 -1.06257268e-08] [-6.57876040e-08 -1.56076340e-08 5.45579688e-08] [-6.57876040e-08 1.56076340e-08 5.45579688e-08] [-6.57876040e-08 -1.56076340e-08 5.45579688e-08] [-6.57876040e-08 1.56076340e-08 5.45579688e-08] [ 4.96739072e-08 1.22658772e-07 1.41661944e-08] [ 4.96739072e-08 -1.22658772e-07 1.41661944e-08] [ 4.96739072e-08 1.22658772e-07 1.41661944e-08] [ 4.96739072e-08 -1.22658772e-07 1.41661944e-08] [ 5.80050344e-09 2.43811935e-08 1.25057252e-08] [ 5.80050344e-09 -2.43811935e-08 1.25057252e-08] [ 5.80050344e-09 2.43811935e-08 1.25057252e-08] [ 5.80050344e-09 -2.43811935e-08 1.25057252e-08] [ 7.79079574e-08 1.38531412e-07 -7.62634610e-08] [ 7.79079574e-08 -1.38531412e-07 -7.62634610e-08] [ 7.79079574e-08 1.38531412e-07 -7.62634610e-08] [ 7.79079574e-08 -1.38531412e-07 -7.62634610e-08] [ 1.48269100e-08 -1.40917032e-08 -5.15921665e-08] [ 1.48269100e-08 1.40917032e-08 -5.15921665e-08] [ 1.48269100e-08 -1.40917032e-08 -5.15921665e-08] [ 1.48269100e-08 1.40917032e-08 -5.15921665e-08]] stress = [ 1.51348338e-09 8.83837128e-10 1.71092510e-09 1.96221829e-25 -1.54289243e-09 -1.70087953e-29] energy per atom = -13.65286863717303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0