element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 14:52:51 -31.337858 9.379366 BFGS: 1 14:52:51 -34.405931 2.950712 BFGS: 2 14:52:52 -35.161857 2.170346 BFGS: 3 14:52:52 -33.615287 7.998313 BFGS: 4 14:52:53 -35.568308 0.783693 BFGS: 5 14:52:53 -35.686925 0.922832 BFGS: 6 14:52:54 -35.981387 1.249215 BFGS: 7 14:52:54 -36.245480 1.456649 BFGS: 8 14:52:55 -36.490322 1.402160 BFGS: 9 14:52:55 -36.712408 1.217485 BFGS: 10 14:52:55 -36.909324 1.029786 BFGS: 11 14:52:56 -37.081586 0.944068 BFGS: 12 14:52:56 -37.231534 0.861269 BFGS: 13 14:52:57 -37.362265 0.785145 BFGS: 14 14:52:57 -37.477016 0.717701 BFGS: 15 14:52:58 -37.578813 0.665646 BFGS: 16 14:52:58 -37.670256 0.625098 BFGS: 17 14:52:59 -37.753440 0.591924 BFGS: 18 14:52:59 -37.830050 0.565228 BFGS: 19 14:53:00 -37.901340 0.543982 BFGS: 20 14:53:00 -37.968226 0.527132 BFGS: 21 14:53:01 -38.031372 0.513672 BFGS: 22 14:53:01 -38.091270 0.502698 BFGS: 23 14:53:01 -38.148300 0.493447 BFGS: 24 14:53:02 -38.202772 0.485317 BFGS: 25 14:53:02 -38.254947 0.477865 BFGS: 26 14:53:02 -38.305054 0.470786 BFGS: 27 14:53:03 -38.353294 0.463889 BFGS: 28 14:53:03 -38.399844 0.457064 BFGS: 29 14:53:03 -38.444859 0.450254 BFGS: 30 14:53:04 -38.488474 0.443433 BFGS: 31 14:53:04 -38.530805 0.436597 BFGS: 32 14:53:05 -38.571941 0.429749 BFGS: 33 14:53:05 -38.611959 0.422900 BFGS: 34 14:53:06 -38.650934 0.416061 BFGS: 35 14:53:06 -38.688931 0.409273 BFGS: 36 14:53:06 -38.726007 0.404578 BFGS: 37 14:53:07 -38.762212 0.399903 BFGS: 38 14:53:07 -38.797588 0.395259 BFGS: 39 14:53:07 -38.832173 0.390657 BFGS: 40 14:53:08 -38.865999 0.386109 BFGS: 41 14:53:08 -38.899097 0.381624 BFGS: 42 14:53:09 -38.931491 0.377211 BFGS: 43 14:53:09 -38.963205 0.372876 BFGS: 44 14:53:09 -38.994259 0.368626 BFGS: 45 14:53:10 -39.024671 0.364467 BFGS: 46 14:53:10 -39.054458 0.360404 BFGS: 47 14:53:11 -39.083635 0.356440 BFGS: 48 14:53:11 -39.112217 0.352578 BFGS: 49 14:53:11 -39.140216 0.348821 BFGS: 50 14:53:12 -39.167645 0.345169 BFGS: 51 14:53:12 -39.194514 0.341625 BFGS: 52 14:53:12 -39.220836 0.338187 BFGS: 53 14:53:13 -39.246620 0.334856 BFGS: 54 14:53:13 -39.271876 0.331631 BFGS: 55 14:53:13 -39.296615 0.328510 BFGS: 56 14:53:14 -39.320846 0.325492 BFGS: 57 14:53:14 -39.344578 0.322574 BFGS: 58 14:53:15 -39.367822 0.319755 BFGS: 59 14:53:15 -39.390585 0.317030 BFGS: 60 14:53:15 -39.412878 0.314398 BFGS: 61 14:53:16 -39.434711 0.311855 BFGS: 62 14:53:16 -39.456091 0.309397 BFGS: 63 14:53:16 -39.477030 0.307020 BFGS: 64 14:53:17 -39.497535 0.304722 BFGS: 65 14:53:17 -39.517617 0.302497 BFGS: 66 14:53:18 -39.537285 0.300341 BFGS: 67 14:53:18 -39.556548 0.298252 BFGS: 68 14:53:19 -39.575417 0.296223 BFGS: 69 14:53:19 -39.593899 0.294252 BFGS: 70 14:53:19 -39.612006 0.292334 BFGS: 71 14:53:20 -39.629745 0.290466 BFGS: 72 14:53:20 -39.647127 0.288642 BFGS: 73 14:53:20 -39.664161 0.286859 BFGS: 74 14:53:21 -39.680856 0.285113 BFGS: 75 14:53:21 -39.697222 0.283400 BFGS: 76 14:53:21 -39.713266 0.281717 BFGS: 77 14:53:22 -39.728999 0.280057 BFGS: 78 14:53:22 -39.744429 0.278428 BFGS: 79 14:53:22 -39.759564 0.276798 BFGS: 80 14:53:23 -39.774414 0.275232 BFGS: 81 14:53:23 -39.788984 0.273553 BFGS: 82 14:53:23 -39.803291 0.272218 BFGS: 83 14:53:24 -39.817316 0.269979 BFGS: 84 14:53:24 -39.831144 0.270284 BFGS: 85 14:53:25 -39.844563 0.263438 BFGS: 86 14:53:25 -39.858120 0.274951 BFGS: 87 14:53:25 -39.870800 0.256480 BFGS: 88 14:53:26 -39.883743 0.261557 BFGS: 89 14:53:26 -39.896246 0.256665 BFGS: 90 14:53:26 -39.908615 0.255502 BFGS: 91 14:53:27 -39.920752 0.252937 BFGS: 92 14:53:27 -39.932703 0.251024 BFGS: 93 14:53:27 -39.944457 0.248841 BFGS: 94 14:53:28 -39.956027 0.246848 BFGS: 95 14:53:28 -39.967416 0.244776 BFGS: 96 14:53:28 -39.978629 0.242793 BFGS: 97 14:53:29 -39.989671 0.240774 BFGS: 98 14:53:29 -40.000546 0.238809 BFGS: 99 14:53:29 -40.011260 0.236822 BFGS: 100 14:53:30 -40.021817 0.234871 BFGS: 101 14:53:30 -40.032220 0.232901 BFGS: 102 14:53:31 -40.042473 0.230958 BFGS: 103 14:53:31 -40.052580 0.228996 BFGS: 104 14:53:31 -40.062544 0.227054 BFGS: 105 14:53:32 -40.072369 0.225092 BFGS: 106 14:53:32 -40.082058 0.223147 BFGS: 107 14:53:32 -40.091613 0.221178 BFGS: 108 14:53:33 -40.101038 0.219226 BFGS: 109 14:53:33 -40.110335 0.217245 BFGS: 110 14:53:33 -40.119506 0.215284 BFGS: 111 14:53:34 -40.128554 0.213286 BFGS: 112 14:53:34 -40.137482 0.211316 BFGS: 113 14:53:34 -40.146290 0.209294 BFGS: 114 14:53:35 -40.154982 0.207319 BFGS: 115 14:53:35 -40.163558 0.205265 BFGS: 116 14:53:35 -40.172022 0.203295 BFGS: 117 14:53:36 -40.180373 0.201190 BFGS: 118 14:53:36 -40.188617 0.199252 BFGS: 119 14:53:36 -40.196748 0.197054 BFGS: 120 14:53:37 -40.204778 0.195216 BFGS: 121 14:53:37 -40.212694 0.192811 BFGS: 122 14:53:37 -40.220518 0.191262 BFGS: 123 14:53:38 -40.228221 0.188331 BFGS: 124 14:53:38 -40.235850 0.187613 BFGS: 125 14:53:38 -40.243330 0.183228 BFGS: 126 14:53:38 -40.250787 0.184747 BFGS: 127 14:53:39 -40.258022 0.177137 BFGS: 128 14:53:39 -40.265309 0.181203 BFGS: 129 14:53:40 -40.272337 0.173137 BFGS: 130 14:53:40 -40.279393 0.174565 BFGS: 131 14:53:40 -40.286267 0.169658 BFGS: 132 14:53:41 -40.293102 0.168702 BFGS: 133 14:53:41 -40.299810 0.165302 BFGS: 134 14:53:41 -40.306449 0.163478 BFGS: 135 14:53:42 -40.312982 0.160630 BFGS: 136 14:53:42 -40.319436 0.158510 BFGS: 137 14:53:42 -40.325793 0.155886 BFGS: 138 14:53:42 -40.332068 0.153663 BFGS: 139 14:53:43 -40.338250 0.151148 BFGS: 140 14:53:43 -40.344351 0.148895 BFGS: 141 14:53:43 -40.350360 0.146442 BFGS: 142 14:53:44 -40.356289 0.144190 BFGS: 143 14:53:44 -40.362129 0.141778 BFGS: 144 14:53:44 -40.367889 0.139544 BFGS: 145 14:53:45 -40.373562 0.137160 BFGS: 146 14:53:45 -40.379155 0.134953 BFGS: 147 14:53:45 -40.384663 0.132589 BFGS: 148 14:53:46 -40.390093 0.130421 BFGS: 149 14:53:46 -40.395438 0.128064 BFGS: 150 14:53:46 -40.400708 0.125948 BFGS: 151 14:53:47 -40.405892 0.123582 BFGS: 152 14:53:47 -40.411004 0.121543 BFGS: 153 14:53:47 -40.416029 0.119136 BFGS: 154 14:53:47 -40.420985 0.117219 BFGS: 155 14:53:48 -40.425854 0.114708 BFGS: 156 14:53:48 -40.430658 0.113003 BFGS: 157 14:53:48 -40.435369 0.110254 BFGS: 158 14:53:49 -40.440027 0.108961 BFGS: 159 14:53:49 -40.444578 0.105673 BFGS: 160 14:53:50 -40.449097 0.105213 BFGS: 161 14:53:50 -40.453482 0.100801 BFGS: 162 14:53:50 -40.457871 0.101765 BFGS: 163 14:53:50 -40.462086 0.095835 BFGS: 164 14:53:51 -40.466336 0.097617 BFGS: 165 14:53:51 -40.470407 0.091793 BFGS: 166 14:53:51 -40.474493 0.092371 BFGS: 167 14:53:51 -40.478441 0.088032 BFGS: 168 14:53:52 -40.482366 0.087326 BFGS: 169 14:53:52 -40.486189 0.084010 BFGS: 170 14:53:53 -40.489965 0.082674 BFGS: 171 14:53:53 -40.493658 0.079875 BFGS: 172 14:53:53 -40.497293 0.078288 BFGS: 173 14:53:54 -40.500856 0.075753 BFGS: 174 14:53:54 -40.504354 0.074087 BFGS: 175 14:53:54 -40.507786 0.071701 BFGS: 176 14:53:55 -40.511151 0.070035 BFGS: 177 14:53:55 -40.514454 0.067741 BFGS: 178 14:53:55 -40.517689 0.066110 BFGS: 179 14:53:56 -40.520864 0.063887 BFGS: 180 14:53:56 -40.523972 0.062307 BFGS: 181 14:53:56 -40.527020 0.060236 BFGS: 182 14:53:56 -40.530004 0.059184 BFGS: 183 14:53:57 -40.532927 0.058052 BFGS: 184 14:53:57 -40.535791 0.056945 BFGS: 185 14:53:57 -40.538590 0.055864 BFGS: 186 14:53:57 -40.541336 0.054690 BFGS: 187 14:53:58 -40.544014 0.053680 BFGS: 188 14:53:58 -40.546646 0.052431 BFGS: 189 14:53:58 -40.549202 0.051525 BFGS: 190 14:53:58 -40.551725 0.050199 BFGS: 191 14:53:59 -40.554157 0.049450 BFGS: 192 14:53:59 -40.556579 0.048083 BFGS: 193 14:53:59 -40.558884 0.047515 BFGS: 194 14:53:59 -40.561206 0.046111 BFGS: 195 14:53:59 -40.563392 0.045477 BFGS: 196 14:54:00 -40.565601 0.043909 BFGS: 197 14:54:00 -40.567689 0.043162 BFGS: 198 14:54:00 -40.569779 0.041703 BFGS: 199 14:54:00 -40.571777 0.041749 BFGS: 200 14:54:00 -40.573757 0.039636 BFGS: 201 14:54:01 -40.575665 0.040832 BFGS: 202 14:54:01 -40.577545 0.039087 BFGS: 203 14:54:01 -40.579363 0.039864 BFGS: 204 14:54:01 -40.581150 0.038213 BFGS: 205 14:54:01 -40.582881 0.038760 BFGS: 206 14:54:02 -40.584583 0.036977 BFGS: 207 14:54:02 -40.586231 0.037562 BFGS: 208 14:54:02 -40.587853 0.035493 BFGS: 209 14:54:02 -40.589422 0.036785 BFGS: 210 14:54:02 -40.590975 0.033898 BFGS: 211 14:54:03 -40.592469 0.036976 BFGS: 212 14:54:03 -40.593963 0.032468 BFGS: 213 14:54:03 -40.595384 0.038073 BFGS: 214 14:54:03 -40.596834 0.031951 BFGS: 215 14:54:03 -40.598184 0.040179 BFGS: 216 14:54:03 -40.599595 0.032816 BFGS: 217 14:54:04 -40.600897 0.040537 BFGS: 218 14:54:04 -40.602269 0.033466 BFGS: 219 14:54:04 -40.603563 0.039936 BFGS: 220 14:54:04 -40.604923 0.033694 BFGS: 221 14:54:04 -40.606243 0.039898 BFGS: 222 14:54:05 -40.607642 0.034855 BFGS: 223 14:54:05 -40.609034 0.040244 BFGS: 224 14:54:05 -40.610551 0.034871 BFGS: 225 14:54:05 -40.612097 0.041881 BFGS: 226 14:54:05 -40.613891 0.034955 BFGS: 227 14:54:06 -40.615753 0.049897 BFGS: 228 14:54:06 -40.618300 0.039605 BFGS: 229 14:54:06 -40.620959 0.100708 BFGS: 230 14:54:06 -40.624469 0.104048 BFGS: 231 14:54:06 -40.627862 0.108042 BFGS: 232 14:54:07 -40.630308 0.089649 BFGS: 233 14:54:07 -40.632393 0.110213 BFGS: 234 14:54:07 -40.634227 0.102628 BFGS: 235 14:54:07 -40.635914 0.084001 BFGS: 236 14:54:07 -40.637461 0.069742 BFGS: 237 14:54:08 -40.638891 0.057334 BFGS: 238 14:54:08 -40.640239 0.047433 BFGS: 239 14:54:08 -40.641529 0.038331 BFGS: 240 14:54:08 -40.642770 0.031575 BFGS: 241 14:54:08 -40.643979 0.025811 BFGS: 242 14:54:08 -40.645151 0.024897 BFGS: 243 14:54:09 -40.646310 0.024144 BFGS: 244 14:54:09 -40.647422 0.023049 BFGS: 245 14:54:09 -40.648553 0.031711 BFGS: 246 14:54:09 -40.649624 0.026007 BFGS: 247 14:54:09 -40.650706 0.030051 BFGS: 248 14:54:10 -40.651763 0.029716 BFGS: 249 14:54:10 -40.652812 0.031044 BFGS: 250 14:54:10 -40.653848 0.031324 BFGS: 251 14:54:10 -40.654874 0.031809 BFGS: 252 14:54:10 -40.655888 0.031896 BFGS: 253 14:54:10 -40.656893 0.031918 BFGS: 254 14:54:11 -40.657887 0.031724 BFGS: 255 14:54:11 -40.658871 0.031434 BFGS: 256 14:54:11 -40.659844 0.031024 BFGS: 257 14:54:11 -40.660806 0.030562 BFGS: 258 14:54:11 -40.661757 0.030073 BFGS: 259 14:54:11 -40.662696 0.029619 BFGS: 260 14:54:12 -40.663622 0.029252 BFGS: 261 14:54:12 -40.664535 0.029042 BFGS: 262 14:54:12 -40.665434 0.029053 BFGS: 263 14:54:12 -40.666318 0.030962 BFGS: 264 14:54:12 -40.667185 0.033977 BFGS: 265 14:54:12 -40.668036 0.037056 BFGS: 266 14:54:13 -40.668868 0.040170 BFGS: 267 14:54:13 -40.669681 0.043287 BFGS: 268 14:54:13 -40.670472 0.046374 BFGS: 269 14:54:13 -40.671242 0.049394 BFGS: 270 14:54:13 -40.671987 0.052309 BFGS: 271 14:54:14 -40.672707 0.055074 BFGS: 272 14:54:14 -40.673400 0.057641 BFGS: 273 14:54:14 -40.674065 0.059954 BFGS: 274 14:54:14 -40.674701 0.061954 BFGS: 275 14:54:15 -40.675305 0.063570 BFGS: 276 14:54:15 -40.675877 0.064727 BFGS: 277 14:54:15 -40.676416 0.065341 BFGS: 278 14:54:15 -40.676922 0.065320 BFGS: 279 14:54:15 -40.677394 0.065752 BFGS: 280 14:54:15 -40.677835 0.066467 BFGS: 281 14:54:16 -40.678245 0.066295 BFGS: 282 14:54:16 -40.678629 0.065086 BFGS: 283 14:54:16 -40.678992 0.062719 BFGS: 284 14:54:16 -40.679341 0.059131 BFGS: 285 14:54:16 -40.679686 0.054921 BFGS: 286 14:54:17 -40.680038 0.054818 BFGS: 287 14:54:17 -40.680406 0.053866 BFGS: 288 14:54:17 -40.680802 0.052124 BFGS: 289 14:54:17 -40.681232 0.049690 BFGS: 290 14:54:17 -40.681704 0.046688 BFGS: 291 14:54:17 -40.682221 0.043273 BFGS: 292 14:54:18 -40.682785 0.039643 BFGS: 293 14:54:18 -40.683398 0.038428 BFGS: 294 14:54:18 -40.684061 0.045637 BFGS: 295 14:54:18 -40.684775 0.053087 BFGS: 296 14:54:18 -40.685538 0.060706 BFGS: 297 14:54:19 -40.686350 0.068478 BFGS: 298 14:54:19 -40.687212 0.076417 BFGS: 299 14:54:19 -40.688123 0.084554 BFGS: 300 14:54:19 -40.689082 0.095287 BFGS: 301 14:54:19 -40.690090 0.106995 BFGS: 302 14:54:20 -40.691147 0.119203 BFGS: 303 14:54:20 -40.692252 0.131972 BFGS: 304 14:54:20 -40.693409 0.145379 BFGS: 305 14:54:20 -40.694619 0.159526 BFGS: 306 14:54:21 -40.695886 0.174540 BFGS: 307 14:54:21 -40.697216 0.190595 BFGS: 308 14:54:21 -40.698622 0.207936 BFGS: 309 14:54:21 -40.700123 0.226933 BFGS: 310 14:54:21 -40.701757 0.248199 BFGS: 311 14:54:22 -40.703582 0.272697 BFGS: 312 14:54:22 -40.705737 0.301916 BFGS: 313 14:54:22 -40.708613 0.341919 BFGS: 314 14:54:22 -40.711905 0.379241 BFGS: 315 14:54:22 -40.714793 0.387255 BFGS: 316 14:54:23 -40.717097 0.393910 BFGS: 317 14:54:23 -40.719938 0.362121 BFGS: 318 14:54:23 -40.721885 0.368500 BFGS: 319 14:54:23 -40.724175 0.350732 BFGS: 320 14:54:23 -40.726253 0.337468 BFGS: 321 14:54:24 -40.728284 0.322203 BFGS: 322 14:54:24 -40.730229 0.304146 BFGS: 323 14:54:24 -40.732087 0.285332 BFGS: 324 14:54:24 -40.733846 0.264128 BFGS: 325 14:54:24 -40.735505 0.241866 BFGS: 326 14:54:25 -40.737051 0.217842 BFGS: 327 14:54:25 -40.738484 0.192752 BFGS: 328 14:54:25 -40.739795 0.166480 BFGS: 329 14:54:25 -40.740985 0.139401 BFGS: 330 14:54:25 -40.742048 0.111756 BFGS: 331 14:54:26 -40.742986 0.083793 BFGS: 332 14:54:26 -40.743795 0.059927 BFGS: 333 14:54:26 -40.744479 0.049021 BFGS: 334 14:54:26 -40.745037 0.044074 BFGS: 335 14:54:26 -40.745477 0.047962 BFGS: 336 14:54:27 -40.745805 0.058374 BFGS: 337 14:54:27 -40.746041 0.074375 BFGS: 338 14:54:27 -40.746226 0.086356 BFGS: 339 14:54:27 -40.746429 0.092616 BFGS: 340 14:54:27 -40.746863 0.075077 BFGS: 341 14:54:28 -40.747761 0.094571 BFGS: 342 14:54:28 -40.749465 0.051516 BFGS: 343 14:54:28 -40.750763 0.038875 BFGS: 344 14:54:28 -40.751661 0.017929 BFGS: 345 14:54:28 -40.752395 0.039591 BFGS: 346 14:54:28 -40.752913 0.015925 BFGS: 347 14:54:29 -40.753340 0.032880 BFGS: 348 14:54:29 -40.753672 0.017609 BFGS: 349 14:54:29 -40.753941 0.016322 BFGS: 350 14:54:29 -40.754175 0.053118 BFGS: 351 14:54:29 -40.754304 0.025482 BFGS: 352 14:54:30 -40.754543 0.076029 BFGS: 353 14:54:30 -40.754817 0.068343 BFGS: 354 14:54:30 -40.755594 0.082628 BFGS: 355 14:54:30 -40.756344 0.018217 BFGS: 356 14:54:30 -40.756962 0.027765 BFGS: 357 14:54:30 -40.757664 0.065853 BFGS: 358 14:54:31 -40.757964 0.088457 BFGS: 359 14:54:31 -40.758470 0.089681 BFGS: 360 14:54:31 -40.759050 0.094962 BFGS: 361 14:54:31 -40.759904 0.052122 BFGS: 362 14:54:31 -40.760693 0.049827 BFGS: 363 14:54:32 -40.761422 0.080216 BFGS: 364 14:54:32 -40.762245 0.105554 BFGS: 365 14:54:32 -40.763050 0.120634 BFGS: 366 14:54:32 -40.763708 0.078687 BFGS: 367 14:54:32 -40.764022 0.102605 BFGS: 368 14:54:32 -40.764317 0.044768 BFGS: 369 14:54:33 -40.764464 0.045696 BFGS: 370 14:54:33 -40.764549 0.021893 BFGS: 371 14:54:33 -40.764614 0.020894 BFGS: 372 14:54:33 -40.764663 0.011632 BFGS: 373 14:54:33 -40.764700 0.018287 BFGS: 374 14:54:34 -40.764772 0.025012 BFGS: 375 14:54:34 -40.764920 0.045079 BFGS: 376 14:54:34 -40.765254 0.071824 BFGS: 377 14:54:34 -40.765767 0.096359 BFGS: 378 14:54:34 -40.766556 0.099713 BFGS: 379 14:54:35 -40.767763 0.088921 BFGS: 380 14:54:35 -40.769575 0.026978 BFGS: 381 14:54:35 -40.770007 0.131936 BFGS: 382 14:54:35 -40.770806 0.047629 BFGS: 383 14:54:35 -40.771128 0.016579 BFGS: 384 14:54:36 -40.771219 0.011388 BFGS: 385 14:54:36 -40.771247 0.059526 BFGS: 386 14:54:36 -40.771268 0.037108 BFGS: 387 14:54:36 -40.771287 0.026355 BFGS: 388 14:54:36 -40.771354 0.009387 BFGS: 389 14:54:37 -40.771490 0.034745 BFGS: 390 14:54:37 -40.771776 0.070450 BFGS: 391 14:54:37 -40.772205 0.109655 BFGS: 392 14:54:37 -40.772841 0.130441 BFGS: 393 14:54:37 -40.773644 0.101176 BFGS: 394 14:54:37 -40.774109 0.047622 BFGS: 395 14:54:38 -40.774177 0.075813 BFGS: 396 14:54:38 -40.774210 0.023009 BFGS: 397 14:54:38 -40.774271 0.024903 BFGS: 398 14:54:38 -40.774312 0.035678 BFGS: 399 14:54:38 -40.774343 0.029816 BFGS: 400 14:54:39 -40.774364 0.015240 BFGS: 401 14:54:39 -40.774375 0.011394 BFGS: 402 14:54:39 -40.774383 0.009736 BFGS: 403 14:54:39 -40.774398 0.010862 BFGS: 404 14:54:39 -40.774437 0.017361 BFGS: 405 14:54:40 -40.774532 0.014066 BFGS: 406 14:54:40 -40.774806 0.015065 BFGS: 407 14:54:40 -40.775224 0.109546 BFGS: 408 14:54:40 -40.775872 0.079347 BFGS: 409 14:54:40 -40.776720 0.017229 BFGS: 410 14:54:41 -40.777442 0.064485 BFGS: 411 14:54:41 -40.778297 0.108720 BFGS: 412 14:54:41 -40.779304 0.126501 BFGS: 413 14:54:41 -40.780479 0.114582 BFGS: 414 14:54:41 -40.781665 0.105851 BFGS: 415 14:54:42 -40.782624 0.090981 BFGS: 416 14:54:42 -40.783545 0.110637 BFGS: 417 14:54:42 -40.784296 0.071235 BFGS: 418 14:54:42 -40.784825 0.138267 BFGS: 419 14:54:42 -40.785408 0.116207 BFGS: 420 14:54:43 -40.785901 0.093368 BFGS: 421 14:54:43 -40.786392 0.083046 BFGS: 422 14:54:43 -40.786623 0.023222 BFGS: 423 14:54:43 -40.785921 0.234522 BFGS: 424 14:54:43 -40.786765 0.030160 BFGS: 425 14:54:44 -40.786836 0.033480 BFGS: 426 14:54:44 -40.787134 0.074946 BFGS: 427 14:54:44 -40.787375 0.089819 BFGS: 428 14:54:44 -40.788077 0.091137 BFGS: 429 14:54:44 -40.788908 0.070768 BFGS: 430 14:54:45 -40.789633 0.098442 BFGS: 431 14:54:45 -40.790312 0.028750 BFGS: 432 14:54:45 -40.790430 0.170725 BFGS: 433 14:54:45 -40.790908 0.044985 BFGS: 434 14:54:45 -40.791373 0.025544 BFGS: 435 14:54:46 -40.791732 0.057735 BFGS: 436 14:54:46 -40.791966 0.078074 BFGS: 437 14:54:46 -40.792208 0.070677 BFGS: 438 14:54:46 -40.792439 0.067431 BFGS: 439 14:54:47 -40.792712 0.043891 BFGS: 440 14:54:47 -40.792919 0.082327 BFGS: 441 14:54:47 -40.793240 0.057421 BFGS: 442 14:54:47 -40.793575 0.042133 BFGS: 443 14:54:47 -40.793835 0.006732 BFGS: 444 14:54:48 -40.793750 0.117647 BFGS: 445 14:54:48 -40.794008 0.005522 BFGS: 446 14:54:48 -40.794092 0.012997 BFGS: 447 14:54:48 -40.794151 0.037872 BFGS: 448 14:54:48 -40.794200 0.017142 BFGS: 449 14:54:49 -40.794250 0.013849 BFGS: 450 14:54:49 -40.794276 0.018161 BFGS: 451 14:54:49 -40.794265 0.037963 BFGS: 452 14:54:49 -40.794297 0.013592 BFGS: 453 14:54:49 -40.794304 0.010716 BFGS: 454 14:54:50 -40.794311 0.014980 BFGS: 455 14:54:50 -40.794323 0.008335 BFGS: 456 14:54:50 -40.794331 0.012952 BFGS: 457 14:54:50 -40.794388 0.017360 BFGS: 458 14:54:50 -40.794433 0.021228 BFGS: 459 14:54:50 -40.794562 0.031296 BFGS: 460 14:54:51 -40.794634 0.048346 BFGS: 461 14:54:51 -40.794832 0.045731 BFGS: 462 14:54:51 -40.795188 0.022547 BFGS: 463 14:54:51 -40.794548 0.244635 BFGS: 464 14:54:52 -40.795435 0.030627 BFGS: 465 14:54:52 -40.795631 0.021589 BFGS: 466 14:54:52 -40.795956 0.218678 BFGS: 467 14:54:52 -40.796493 0.022049 BFGS: 468 14:54:52 -40.797052 0.033572 BFGS: 469 14:54:53 -40.797958 0.239958 BFGS: 470 14:54:53 -40.798950 0.091195 BFGS: 471 14:54:53 -40.800746 0.109203 BFGS: 472 14:54:53 -40.802100 0.227246 BFGS: 473 14:54:53 -40.803907 0.242641 BFGS: 474 14:54:54 -40.806436 0.183159 BFGS: 475 14:54:54 -40.808668 0.241025 BFGS: 476 14:54:54 -40.811306 0.231674 BFGS: 477 14:54:54 -40.814045 0.210134 BFGS: 478 14:54:54 -40.816514 0.174760 BFGS: 479 14:54:55 -40.818524 0.189626 BFGS: 480 14:54:55 -40.820523 0.111389 BFGS: 481 14:54:55 -40.821821 0.138918 BFGS: 482 14:54:55 -40.822983 0.107822 BFGS: 483 14:54:55 -40.823804 0.106006 BFGS: 484 14:54:56 -40.824469 0.078550 BFGS: 485 14:54:56 -40.824980 0.097051 BFGS: 486 14:54:56 -40.825461 0.069422 BFGS: 487 14:54:56 -40.825815 0.092393 BFGS: 488 14:54:56 -40.826206 0.084851 BFGS: 489 14:54:57 -40.826578 0.078724 BFGS: 490 14:54:57 -40.826963 0.060355 BFGS: 491 14:54:57 -40.827315 0.064725 BFGS: 492 14:54:57 -40.827745 0.026864 BFGS: 493 14:54:58 -40.827903 0.103139 BFGS: 494 14:54:58 -40.828426 0.069413 BFGS: 495 14:54:58 -40.828939 0.049223 BFGS: 496 14:54:58 -40.829298 0.076362 BFGS: 497 14:54:58 -40.829576 0.045146 BFGS: 498 14:54:59 -40.829731 0.090004 BFGS: 499 14:54:59 -40.829802 0.053357 BFGS: 500 14:54:59 -40.829892 0.029939 BFGS: 501 14:54:59 -40.829954 0.032839 BFGS: 502 14:54:59 -40.830000 0.021560 BFGS: 503 14:55:00 -40.830017 0.029958 BFGS: 504 14:55:00 -40.830047 0.018673 BFGS: 505 14:55:00 -40.830098 0.018014 BFGS: 506 14:55:00 -40.830235 0.017987 BFGS: 507 14:55:00 -40.830402 0.036443 BFGS: 508 14:55:01 -40.830538 0.070475 BFGS: 509 14:55:01 -40.830629 0.062933 BFGS: 510 14:55:01 -40.830711 0.056682 BFGS: 511 14:55:01 -40.830796 0.054800 BFGS: 512 14:55:01 -40.831076 0.049374 BFGS: 513 14:55:02 -40.831444 0.050062 BFGS: 514 14:55:02 -40.831855 0.056374 BFGS: 515 14:55:02 -40.832304 0.066076 BFGS: 516 14:55:02 -40.832789 0.073385 BFGS: 517 14:55:02 -40.833319 0.075167 BFGS: 518 14:55:02 -40.833845 0.068084 BFGS: 519 14:55:03 -40.834248 0.055825 BFGS: 520 14:55:03 -40.834537 0.043725 BFGS: 521 14:55:03 -40.834745 0.026843 BFGS: 522 14:55:03 -40.834872 0.025169 BFGS: 523 14:55:03 -40.834905 0.063077 BFGS: 524 14:55:03 -40.834977 0.013350 BFGS: 525 14:55:04 -40.834997 0.014730 BFGS: 526 14:55:04 -40.835011 0.007711 BFGS: 527 14:55:04 -40.835019 0.010139 BFGS: 528 14:55:04 -40.835030 0.016117 BFGS: 529 14:55:04 -40.835046 0.016881 BFGS: 530 14:55:05 -40.835062 0.018994 BFGS: 531 14:55:05 -40.835073 0.012488 BFGS: 532 14:55:05 -40.835095 0.022775 BFGS: 533 14:55:05 -40.835140 0.018393 BFGS: 534 14:55:05 -40.835362 0.029453 BFGS: 535 14:55:06 -40.835767 0.024149 BFGS: 536 14:55:06 -40.836039 0.079711 BFGS: 537 14:55:06 -40.836429 0.052743 BFGS: 538 14:55:06 -40.836714 0.034204 BFGS: 539 14:55:06 -40.836984 0.035369 BFGS: 540 14:55:07 -40.837287 0.040026 BFGS: 541 14:55:07 -40.837566 0.041692 BFGS: 542 14:55:07 -40.837884 0.044046 BFGS: 543 14:55:07 -40.838226 0.047115 BFGS: 544 14:55:07 -40.838580 0.047285 BFGS: 545 14:55:08 -40.838991 0.054487 BFGS: 546 14:55:08 -40.839359 0.050392 BFGS: 547 14:55:08 -40.839800 0.060618 BFGS: 548 14:55:08 -40.840206 0.056717 BFGS: 549 14:55:08 -40.840667 0.061388 BFGS: 550 14:55:09 -40.841112 0.052450 BFGS: 551 14:55:09 -40.841622 0.075952 BFGS: 552 14:55:09 -40.842039 0.060594 BFGS: 553 14:55:09 -40.842480 0.082732 BFGS: 554 14:55:09 -40.842846 0.061500 BFGS: 555 14:55:10 -40.843190 0.097040 BFGS: 556 14:55:10 -40.843465 0.065937 BFGS: 557 14:55:10 -40.843682 0.105212 BFGS: 558 14:55:10 -40.843897 0.020127 BFGS: 559 14:55:10 -40.844014 0.060723 BFGS: 560 14:55:10 -40.844079 0.037287 BFGS: 561 14:55:11 -40.844096 0.034590 BFGS: 562 14:55:11 -40.844109 0.026762 BFGS: 563 14:55:11 -40.844138 0.015568 BFGS: 564 14:55:11 -40.844168 0.009635 BFGS: 565 14:55:11 -40.844211 0.029373 BFGS: 566 14:55:12 -40.844308 0.013732 BFGS: 567 14:55:12 -40.844361 0.050015 BFGS: 568 14:55:12 -40.844531 0.017695 BFGS: 569 14:55:12 -40.844655 0.062032 BFGS: 570 14:55:12 -40.844849 0.026760 BFGS: 571 14:55:13 -40.845002 0.036097 BFGS: 572 14:55:13 -40.845114 0.025315 BFGS: 573 14:55:13 -40.845199 0.033639 BFGS: 574 14:55:13 -40.845270 0.023162 BFGS: 575 14:55:13 -40.845320 0.030777 BFGS: 576 14:55:14 -40.845360 0.018493 BFGS: 577 14:55:14 -40.845385 0.029570 BFGS: 578 14:55:14 -40.845421 0.019234 BFGS: 579 14:55:14 -40.845463 0.022294 BFGS: 580 14:55:14 -40.845489 0.013212 BFGS: 581 14:55:15 -40.845501 0.018812 BFGS: 582 14:55:15 -40.845516 0.009581 BFGS: 583 14:55:15 -40.845547 0.033184 BFGS: 584 14:55:15 -40.845577 0.007098 BFGS: 585 14:55:15 -40.845590 0.005899 BFGS: 586 14:55:15 -40.845599 0.012357 BFGS: 587 14:55:16 -40.845605 0.007097 BFGS: 588 14:55:16 -40.845609 0.004410 BFGS: 589 14:55:16 -40.845611 0.005188 BFGS: 590 14:55:16 -40.845614 0.005233 BFGS: 591 14:55:16 -40.845619 0.004880 BFGS: 592 14:55:17 -40.845624 0.005274 BFGS: 593 14:55:17 -40.845627 0.005430 BFGS: 594 14:55:17 -40.845633 0.009236 BFGS: 595 14:55:17 -40.845631 0.016622 BFGS: 596 14:55:17 -40.845653 0.015937 BFGS: 597 14:55:18 -40.845671 0.017025 BFGS: 598 14:55:18 -40.845697 0.027873 BFGS: 599 14:55:18 -40.845608 0.081773 BFGS: 600 14:55:18 -40.845834 0.050343 BFGS: 601 14:55:18 -40.845921 0.023357 BFGS: 602 14:55:19 -40.846024 0.012764 BFGS: 603 14:55:19 -40.846120 0.010814 BFGS: 604 14:55:19 -40.846233 0.015932 BFGS: 605 14:55:19 -40.846356 0.024942 BFGS: 606 14:55:19 -40.846491 0.031624 BFGS: 607 14:55:20 -40.846640 0.035637 BFGS: 608 14:55:20 -40.846806 0.037455 BFGS: 609 14:55:20 -40.846988 0.037698 BFGS: 610 14:55:20 -40.847184 0.037132 BFGS: 611 14:55:20 -40.847390 0.035920 BFGS: 612 14:55:21 -40.847602 0.035236 BFGS: 613 14:55:21 -40.847816 0.031849 BFGS: 614 14:55:21 -40.848025 0.042674 BFGS: 615 14:55:21 -40.848236 0.025834 BFGS: 616 14:55:21 -40.848431 0.040841 BFGS: 617 14:55:22 -40.848632 0.045874 BFGS: 618 14:55:22 -40.848831 0.048617 BFGS: 619 14:55:22 -40.849032 0.048994 BFGS: 620 14:55:22 -40.849217 0.049176 BFGS: 621 14:55:22 -40.849404 0.045605 BFGS: 622 14:55:23 -40.849572 0.049539 BFGS: 623 14:55:23 -40.849744 0.035690 BFGS: 624 14:55:23 -40.849890 0.054607 BFGS: 625 14:55:23 -40.850035 0.049291 BFGS: 626 14:55:23 -40.850199 0.051198 BFGS: 627 14:55:24 -40.850353 0.042575 BFGS: 628 14:55:24 -40.850528 0.050653 BFGS: 629 14:55:24 -40.850713 0.037665 BFGS: 630 14:55:24 -40.850887 0.059827 BFGS: 631 14:55:24 -40.851132 0.052539 BFGS: 632 14:55:24 -40.851445 0.043985 BFGS: 633 14:55:25 -40.851776 0.063992 BFGS: 634 14:55:25 -40.851946 0.065945 BFGS: 635 14:55:25 -40.851989 0.143147 BFGS: 636 14:55:25 -40.852314 0.010232 BFGS: 637 14:55:25 -40.852418 0.025925 BFGS: 638 14:55:26 -40.852366 0.132147 BFGS: 639 14:55:26 -40.852562 0.025011 BFGS: 640 14:55:26 -40.852620 0.022601 BFGS: 641 14:55:26 -40.852741 0.051187 BFGS: 642 14:55:26 -40.852814 0.034575 BFGS: 643 14:55:27 -40.852894 0.018135 BFGS: 644 14:55:27 -40.852936 0.036208 BFGS: 645 14:55:27 -40.853003 0.009540 BFGS: 646 14:55:27 -40.853014 0.041816 BFGS: 647 14:55:27 -40.853051 0.008601 BFGS: 648 14:55:28 -40.853083 0.005087 BFGS: 649 14:55:28 -40.853137 0.028005 BFGS: 650 14:55:28 -40.853152 0.003763 BFGS: 651 14:55:28 -40.853168 0.009390 BFGS: 652 14:55:28 -40.853181 0.019882 BFGS: 653 14:55:29 -40.853189 0.011241 BFGS: 654 14:55:29 -40.853194 0.005915 BFGS: 655 14:55:29 -40.853196 0.004536 BFGS: 656 14:55:29 -40.853198 0.004512 BFGS: 657 14:55:29 -40.853199 0.004829 BFGS: 658 14:55:29 -40.853201 0.005254 BFGS: 659 14:55:30 -40.853202 0.006725 BFGS: 660 14:55:30 -40.853211 0.008175 BFGS: 661 14:55:30 -40.853226 0.010510 BFGS: 662 14:55:30 -40.853259 0.011636 BFGS: 663 14:55:30 -40.853306 0.012837 BFGS: 664 14:55:31 -40.853357 0.014910 BFGS: 665 14:55:31 -40.853359 0.039324 BFGS: 666 14:55:31 -40.853411 0.015604 BFGS: 667 14:55:31 -40.853439 0.008228 BFGS: 668 14:55:31 -40.853453 0.016504 BFGS: 669 14:55:32 -40.853463 0.004143 BFGS: 670 14:55:32 -40.853466 0.004846 BFGS: 671 14:55:32 -40.853467 0.004499 BFGS: 672 14:55:32 -40.853468 0.003495 BFGS: 673 14:55:32 -40.853468 0.003683 BFGS: 674 14:55:33 -40.853468 0.003680 BFGS: 675 14:55:33 -40.853468 0.003647 BFGS: 676 14:55:33 -40.853469 0.003571 BFGS: 677 14:55:33 -40.853469 0.003521 BFGS: 678 14:55:33 -40.853469 0.003505 BFGS: 679 14:55:33 -40.853469 0.003505 BFGS: 680 14:55:34 -40.853469 0.003509 BFGS: 681 14:55:34 -40.853469 0.003510 BFGS: 682 14:55:34 -40.853469 0.003507 BFGS: 683 14:55:34 -40.853469 0.003502 BFGS: 684 14:55:34 -40.853469 0.003498 BFGS: 685 14:55:35 -40.853469 0.003493 BFGS: 686 14:55:35 -40.853469 0.003492 BFGS: 687 14:55:35 -40.853469 0.003489 BFGS: 688 14:55:35 -40.853469 0.003487 BFGS: 689 14:55:35 -40.853469 0.003483 BFGS: 690 14:55:36 -40.853469 0.003478 BFGS: 691 14:55:36 -40.853469 0.003469 BFGS: 692 14:55:36 -40.853469 0.003454 BFGS: 693 14:55:36 -40.853469 0.003431 BFGS: 694 14:55:36 -40.853469 0.003393 BFGS: 695 14:55:37 -40.853469 0.003333 BFGS: 696 14:55:37 -40.853469 0.003947 BFGS: 697 14:55:37 -40.853470 0.005393 BFGS: 698 14:55:37 -40.853472 0.007500 BFGS: 699 14:55:37 -40.853478 0.009756 BFGS: 700 14:55:37 -40.853493 0.008691 BFGS: 701 14:55:38 -40.853520 0.013415 BFGS: 702 14:55:38 -40.853540 0.008357 BFGS: 703 14:55:38 -40.853584 0.011329 BFGS: 704 14:55:38 -40.853667 0.006739 BFGS: 705 14:55:38 -40.853728 0.012265 BFGS: 706 14:55:39 -40.853822 0.014181 BFGS: 707 14:55:39 -40.853942 0.010931 BFGS: 708 14:55:39 -40.854056 0.016948 BFGS: 709 14:55:39 -40.854191 0.006924 BFGS: 710 14:55:39 -40.854295 0.022053 BFGS: 711 14:55:39 -40.854427 0.027632 BFGS: 712 14:55:40 -40.854516 0.035699 BFGS: 713 14:55:40 -40.854655 0.031405 BFGS: 714 14:55:40 -40.854767 0.030229 BFGS: 715 14:55:40 -40.854894 0.026670 BFGS: 716 14:55:40 -40.855016 0.029825 BFGS: 717 14:55:41 -40.855167 0.023715 BFGS: 718 14:55:41 -40.855269 0.044779 BFGS: 719 14:55:41 -40.855405 0.059234 BFGS: 720 14:55:41 -40.855631 0.059046 BFGS: 721 14:55:41 -40.855992 0.045640 BFGS: 722 14:55:41 -40.856241 0.063753 BFGS: 723 14:55:42 -40.856221 0.088569 BFGS: 724 14:55:42 -40.856368 0.117913 BFGS: 725 14:55:42 -40.856443 0.062694 BFGS: 726 14:55:42 -40.856572 0.005635 BFGS: 727 14:55:42 -40.856660 0.031991 BFGS: 728 14:55:43 -40.856702 0.080755 BFGS: 729 14:55:43 -40.856786 0.034677 BFGS: 730 14:55:43 -40.856846 0.018192 BFGS: 731 14:55:43 -40.856900 0.036100 BFGS: 732 14:55:43 -40.856921 0.017086 BFGS: 733 14:55:43 -40.856932 0.017448 BFGS: 734 14:55:44 -40.856938 0.004834 BFGS: 735 14:55:44 -40.856941 0.008735 BFGS: 736 14:55:44 -40.856944 0.008089 BFGS: 737 14:55:44 -40.856952 0.008026 BFGS: 738 14:55:44 -40.856963 0.009601 BFGS: 739 14:55:45 -40.856986 0.012248 BFGS: 740 14:55:45 -40.857023 0.020285 BFGS: 741 14:55:45 -40.857075 0.025857 BFGS: 742 14:55:45 -40.857116 0.024986 BFGS: 743 14:55:45 -40.857153 0.018960 BFGS: 744 14:55:45 -40.857181 0.031526 BFGS: 745 14:55:46 -40.857214 0.014324 BFGS: 746 14:55:46 -40.857237 0.027801 BFGS: 747 14:55:46 -40.857270 0.018071 BFGS: 748 14:55:46 -40.857298 0.015941 BFGS: 749 14:55:46 -40.857317 0.013802 BFGS: 750 14:55:47 -40.856922 0.146129 BFGS: 751 14:55:47 -40.857321 0.008274 BFGS: 752 14:55:47 -40.857323 0.005091 BFGS: 753 14:55:47 -40.857328 0.002535 BFGS: 754 14:55:47 -40.857333 0.003760 BFGS: 755 14:55:48 -40.857336 0.012305 BFGS: 756 14:55:48 -40.857339 0.005631 BFGS: 757 14:55:48 -40.857340 0.003890 BFGS: 758 14:55:48 -40.857341 0.000826 BFGS: 759 14:55:48 -40.857341 0.001383 BFGS: 760 14:55:48 -40.857342 0.001313 BFGS: 761 14:55:49 -40.857342 0.000404 BFGS: 762 14:55:49 -40.857342 0.000078 BFGS: 763 14:55:49 -40.857342 0.000041 BFGS: 764 14:55:49 -40.857342 0.000049 BFGS: 765 14:55:49 -40.857342 0.000064 BFGS: 766 14:55:49 -40.857342 0.000062 BFGS: 767 14:55:49 -40.857342 0.000031 BFGS: 768 14:55:50 -40.857342 0.000008 BFGS: 769 14:55:50 -40.857342 0.000001 BFGS: 770 14:55:50 -40.857342 0.000000 BFGS: 771 14:55:50 -40.857342 0.000000 BFGS: 772 14:55:50 -40.857342 0.000000 BFGS: 773 14:55:50 -40.857342 0.000000 Minimization converged after 773 steps. Maximum force component: 2.5102292974840786e-09 eV/Angstrom Maximum stress component: 3.631020025934982e-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'] basis = [[0.65248352 0.54142066 0.78303905] [0.84751648 0.45857934 0.28303905] [0.34751648 0.04142066 0.71696095] [0.15248352 0.95857934 0.21696095] [0.34751648 0.45857934 0.21696095] [0.15248352 0.54142066 0.71696095] [0.65248352 0.95857934 0.28303905] [0.84751648 0.04142066 0.78303905] [0.68010057 0.63303617 0.88443074] [0.81989943 0.36696383 0.38443074] [0.31989943 0.13303617 0.61556926] [0.18010057 0.86696383 0.11556926] [0.31989943 0.36696383 0.11556926] [0.18010057 0.63303617 0.61556926] [0.68010057 0.86696383 0.38443074] [0.81989943 0.13303617 0.88443074] [0.57429934 0.72324374 0.89689935] [0.92570066 0.27675626 0.39689935] [0.42570066 0.22324374 0.60310065] [0.07429934 0.77675626 0.10310065] [0.42570066 0.27675626 0.10310065] [0.07429934 0.72324374 0.60310065] [0.57429934 0.77675626 0.39689935] [0.92570066 0.22324374 0.89689935]] cellpar = Cell([[8.835760398255323, 3.9239387054834846e-35, 0.0], [3.103791941065514e-35, 10.442334727207534, 0.0], [0.0, 0.0, 8.81403224518149]]) forces = [[-8.33908877e-10 -2.43543309e-09 -2.38898288e-09] [ 8.33908877e-10 2.43543309e-09 -2.38898288e-09] [ 8.33908877e-10 -2.43543309e-09 2.38898288e-09] [-8.33908877e-10 2.43543309e-09 2.38898288e-09] [ 8.33908877e-10 2.43543309e-09 2.38898288e-09] [-8.33908877e-10 -2.43543309e-09 2.38898288e-09] [-8.33908877e-10 2.43543309e-09 -2.38898288e-09] [ 8.33908877e-10 -2.43543309e-09 -2.38898288e-09] [ 2.51022930e-09 1.10278580e-09 2.43961955e-09] [-2.51022930e-09 -1.10278580e-09 2.43961955e-09] [-2.51022930e-09 1.10278580e-09 -2.43961955e-09] [ 2.51022930e-09 -1.10278580e-09 -2.43961955e-09] [-2.51022930e-09 -1.10278580e-09 -2.43961955e-09] [ 2.51022930e-09 1.10278580e-09 -2.43961955e-09] [ 2.51022930e-09 -1.10278580e-09 2.43961955e-09] [-2.51022930e-09 1.10278580e-09 2.43961955e-09] [-1.67994021e-09 1.30664491e-09 -5.72296272e-11] [ 1.67994021e-09 -1.30664491e-09 -5.72296272e-11] [ 1.67994021e-09 1.30664491e-09 5.72296272e-11] [-1.67994021e-09 -1.30664491e-09 5.72296272e-11] [ 1.67994021e-09 -1.30664491e-09 5.72296272e-11] [-1.67994021e-09 1.30664491e-09 5.72296272e-11] [-1.67994021e-09 -1.30664491e-09 -5.72296272e-11] [ 1.67994021e-09 1.30664491e-09 -5.72296272e-11]] stress = [-1.62956094e-11 -3.63102003e-11 -2.18506049e-11 0.00000000e+00 0.00000000e+00 2.73595450e-31] energy per atom = -1.593746658932614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0