element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['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: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 10:20:46 -483.363682 0.758132 BFGS: 1 10:20:46 -483.563111 0.598030 BFGS: 2 10:20:46 -483.703617 0.454413 BFGS: 3 10:20:47 -483.715025 0.446271 BFGS: 4 10:20:47 -483.776222 0.422922 BFGS: 5 10:20:47 -483.831495 0.415623 BFGS: 6 10:20:47 -483.885381 0.414480 BFGS: 7 10:20:47 -483.939124 0.416617 BFGS: 8 10:20:48 -483.993060 0.420522 BFGS: 9 10:20:48 -484.047247 0.425519 BFGS: 10 10:20:48 -484.101619 0.431112 BFGS: 11 10:20:48 -484.156039 0.435855 BFGS: 12 10:20:48 -484.210417 0.440727 BFGS: 13 10:20:49 -484.264594 0.445491 BFGS: 14 10:20:49 -484.318455 0.450386 BFGS: 15 10:20:49 -484.371940 0.455395 BFGS: 16 10:20:49 -484.424979 0.460377 BFGS: 17 10:20:50 -484.477493 0.465275 BFGS: 18 10:20:50 -484.529422 0.470050 BFGS: 19 10:20:50 -484.580686 0.474391 BFGS: 20 10:20:50 -484.631277 0.478390 BFGS: 21 10:20:51 -484.681118 0.481716 BFGS: 22 10:20:51 -484.730167 0.484734 BFGS: 23 10:20:51 -484.778418 0.487850 BFGS: 24 10:20:51 -484.825886 0.490992 BFGS: 25 10:20:51 -484.872539 0.493775 BFGS: 26 10:20:51 -484.918325 0.495346 BFGS: 27 10:20:52 -484.963141 0.493428 BFGS: 28 10:20:52 -485.006996 0.490535 BFGS: 29 10:20:52 -485.049854 0.487378 BFGS: 30 10:20:52 -485.091705 0.484106 BFGS: 31 10:20:52 -485.132535 0.481303 BFGS: 32 10:20:52 -485.172265 0.477931 BFGS: 33 10:20:53 -485.210930 0.474066 BFGS: 34 10:20:53 -485.248529 0.469684 BFGS: 35 10:20:53 -485.285057 0.464835 BFGS: 36 10:20:53 -485.320579 0.460197 BFGS: 37 10:20:53 -485.355075 0.455106 BFGS: 38 10:20:53 -485.388570 0.449534 BFGS: 39 10:20:53 -485.421086 0.443522 BFGS: 40 10:20:54 -485.452715 0.437999 BFGS: 41 10:20:54 -485.483384 0.431864 BFGS: 42 10:20:54 -485.513152 0.425282 BFGS: 43 10:20:54 -485.542072 0.418521 BFGS: 44 10:20:54 -485.570170 0.411140 BFGS: 45 10:20:54 -485.597463 0.403100 BFGS: 46 10:20:54 -485.624030 0.395441 BFGS: 47 10:20:55 -485.649885 0.387732 BFGS: 48 10:20:55 -485.675173 0.381949 BFGS: 49 10:20:55 -485.699796 0.376374 BFGS: 50 10:20:55 -485.723803 0.370572 BFGS: 51 10:20:55 -485.747224 0.364465 BFGS: 52 10:20:55 -485.770096 0.357952 BFGS: 53 10:20:55 -485.792452 0.351305 BFGS: 54 10:20:55 -485.814315 0.344557 BFGS: 55 10:20:56 -485.835670 0.337681 BFGS: 56 10:20:56 -485.856589 0.331084 BFGS: 57 10:20:56 -485.877097 0.324649 BFGS: 58 10:20:56 -485.897200 0.318154 BFGS: 59 10:20:56 -485.916958 0.312492 BFGS: 60 10:20:56 -485.936322 0.306956 BFGS: 61 10:20:56 -485.955315 0.301406 BFGS: 62 10:20:56 -485.973960 0.295809 BFGS: 63 10:20:57 -485.992276 0.290144 BFGS: 64 10:20:57 -486.010250 0.284014 BFGS: 65 10:20:57 -486.027895 0.277794 BFGS: 66 10:20:57 -486.045229 0.271617 BFGS: 67 10:20:57 -486.062293 0.266261 BFGS: 68 10:20:57 -486.079061 0.260953 BFGS: 69 10:20:57 -486.095571 0.255972 BFGS: 70 10:20:57 -486.111853 0.251437 BFGS: 71 10:20:58 -486.127917 0.248058 BFGS: 72 10:20:58 -486.143750 0.244853 BFGS: 73 10:20:58 -486.159418 0.242490 BFGS: 74 10:20:58 -486.174901 0.240427 BFGS: 75 10:20:58 -486.190212 0.238564 BFGS: 76 10:20:58 -486.205360 0.236918 BFGS: 77 10:20:58 -486.220353 0.235518 BFGS: 78 10:20:59 -486.235208 0.234654 BFGS: 79 10:20:59 -486.249896 0.234230 BFGS: 80 10:20:59 -486.264443 0.234986 BFGS: 81 10:20:59 -486.278843 0.236869 BFGS: 82 10:20:59 -486.293067 0.239243 BFGS: 83 10:20:59 -486.307160 0.242853 BFGS: 84 10:20:59 -486.321033 0.246595 BFGS: 85 10:21:00 -486.334722 0.250646 BFGS: 86 10:21:00 -486.348254 0.254772 BFGS: 87 10:21:00 -486.361644 0.258980 BFGS: 88 10:21:00 -486.374915 0.263317 BFGS: 89 10:21:00 -486.388070 0.267777 BFGS: 90 10:21:00 -486.401114 0.272358 BFGS: 91 10:21:00 -486.414047 0.277051 BFGS: 92 10:21:01 -486.426863 0.281825 BFGS: 93 10:21:01 -486.439552 0.286844 BFGS: 94 10:21:01 -486.452187 0.292662 BFGS: 95 10:21:01 -486.464681 0.298002 BFGS: 96 10:21:01 -486.477082 0.303174 BFGS: 97 10:21:01 -486.489409 0.308408 BFGS: 98 10:21:01 -486.501662 0.313701 BFGS: 99 10:21:01 -486.513833 0.319038 BFGS: 100 10:21:02 -486.525916 0.324430 BFGS: 101 10:21:02 -486.537915 0.329867 BFGS: 102 10:21:02 -486.549829 0.335348 BFGS: 103 10:21:02 -486.561661 0.340864 BFGS: 104 10:21:02 -486.573411 0.346500 BFGS: 105 10:21:02 -486.585092 0.351959 BFGS: 106 10:21:03 -486.596656 0.356575 BFGS: 107 10:21:03 -486.608216 0.361169 BFGS: 108 10:21:03 -486.619767 0.365836 BFGS: 109 10:21:03 -486.631296 0.370500 BFGS: 110 10:21:03 -486.642783 0.375102 BFGS: 111 10:21:04 -486.654238 0.379640 BFGS: 112 10:21:04 -486.665672 0.384871 BFGS: 113 10:21:04 -486.677044 0.390124 BFGS: 114 10:21:04 -486.688331 0.394992 BFGS: 115 10:21:04 -486.699560 0.399731 BFGS: 116 10:21:05 -486.710758 0.404148 BFGS: 117 10:21:05 -486.721904 0.407751 BFGS: 118 10:21:05 -486.733039 0.411292 BFGS: 119 10:21:05 -486.744158 0.414831 BFGS: 120 10:21:05 -486.755254 0.418412 BFGS: 121 10:21:06 -486.766384 0.422446 BFGS: 122 10:21:06 -486.777446 0.426592 BFGS: 123 10:21:06 -486.788420 0.430707 BFGS: 124 10:21:06 -486.799378 0.436057 BFGS: 125 10:21:07 -486.810272 0.441365 BFGS: 126 10:21:07 -486.821129 0.446609 BFGS: 127 10:21:07 -486.831942 0.451298 BFGS: 128 10:21:07 -486.842756 0.455906 BFGS: 129 10:21:08 -486.853571 0.460530 BFGS: 130 10:21:08 -486.864413 0.465407 BFGS: 131 10:21:08 -486.875262 0.470274 BFGS: 132 10:21:09 -486.886128 0.475096 BFGS: 133 10:21:09 -486.897020 0.479885 BFGS: 134 10:21:09 -486.907988 0.485538 BFGS: 135 10:21:09 -486.918879 0.491231 BFGS: 136 10:21:09 -486.929716 0.496856 BFGS: 137 10:21:10 -486.940498 0.502037 BFGS: 138 10:21:10 -486.951313 0.507064 BFGS: 139 10:21:10 -486.962177 0.512031 BFGS: 140 10:21:10 -486.973104 0.516941 BFGS: 141 10:21:11 -486.984099 0.521450 BFGS: 142 10:21:11 -486.995158 0.524664 BFGS: 143 10:21:11 -487.006451 0.527786 BFGS: 144 10:21:12 -487.017967 0.530586 BFGS: 145 10:21:12 -487.029671 0.531683 BFGS: 146 10:21:12 -487.041779 0.532515 BFGS: 147 10:21:13 -487.054272 0.534395 BFGS: 148 10:21:13 -487.067139 0.540139 BFGS: 149 10:21:14 -487.080377 0.545717 BFGS: 150 10:21:14 -487.093977 0.551027 BFGS: 151 10:21:14 -487.107891 0.556050 BFGS: 152 10:21:14 -487.122034 0.560917 BFGS: 153 10:21:15 -487.136437 0.565583 BFGS: 154 10:21:15 -487.151102 0.570033 BFGS: 155 10:21:15 -487.166022 0.574272 BFGS: 156 10:21:16 -487.181190 0.578302 BFGS: 157 10:21:16 -487.196598 0.582182 BFGS: 158 10:21:16 -487.212279 0.585750 BFGS: 159 10:21:16 -487.228059 0.589059 BFGS: 160 10:21:17 -487.243887 0.592130 BFGS: 161 10:21:17 -487.259729 0.595024 BFGS: 162 10:21:17 -487.275602 0.597801 BFGS: 163 10:21:18 -487.291512 0.600503 BFGS: 164 10:21:18 -487.307642 0.603110 BFGS: 165 10:21:18 -487.323977 0.605751 BFGS: 166 10:21:19 -487.340552 0.608268 BFGS: 167 10:21:19 -487.357361 0.610599 BFGS: 168 10:21:19 -487.374378 0.612662 BFGS: 169 10:21:19 -487.391544 0.614602 BFGS: 170 10:21:20 -487.408862 0.616435 BFGS: 171 10:21:20 -487.426336 0.618163 BFGS: 172 10:21:20 -487.443969 0.619788 BFGS: 173 10:21:20 -487.461763 0.621314 BFGS: 174 10:21:21 -487.479721 0.622742 BFGS: 175 10:21:21 -487.497841 0.624092 BFGS: 176 10:21:21 -487.516156 0.625382 BFGS: 177 10:21:22 -487.534722 0.626605 BFGS: 178 10:21:22 -487.553543 0.627816 BFGS: 179 10:21:22 -487.572695 0.628922 BFGS: 180 10:21:22 -487.592188 0.629883 BFGS: 181 10:21:23 -487.612000 0.630690 BFGS: 182 10:21:23 -487.632111 0.631344 BFGS: 183 10:21:23 -487.652505 0.631846 BFGS: 184 10:21:24 -487.673168 0.632198 BFGS: 185 10:21:24 -487.694085 0.632404 BFGS: 186 10:21:24 -487.715247 0.632465 BFGS: 187 10:21:25 -487.736642 0.632437 BFGS: 188 10:21:25 -487.758298 0.632283 BFGS: 189 10:21:25 -487.780223 0.631966 BFGS: 190 10:21:25 -487.802245 0.631545 BFGS: 191 10:21:26 -487.824076 0.631194 BFGS: 192 10:21:26 -487.845825 0.630891 BFGS: 193 10:21:26 -487.867619 0.630562 BFGS: 194 10:21:27 -487.889482 0.630169 BFGS: 195 10:21:27 -487.911428 0.629709 BFGS: 196 10:21:27 -487.933465 0.629184 BFGS: 197 10:21:27 -487.955601 0.628591 BFGS: 198 10:21:28 -487.977842 0.627931 BFGS: 199 10:21:28 -488.000193 0.627203 BFGS: 200 10:21:28 -488.022658 0.626399 BFGS: 201 10:21:28 -488.045248 0.625387 BFGS: 202 10:21:28 -488.067822 0.624357 BFGS: 203 10:21:29 -488.090406 0.623306 BFGS: 204 10:21:29 -488.113018 0.622229 BFGS: 205 10:21:29 -488.135676 0.621015 BFGS: 206 10:21:29 -488.158347 0.619775 BFGS: 207 10:21:29 -488.181049 0.618520 BFGS: 208 10:21:30 -488.203798 0.617098 BFGS: 209 10:21:30 -488.226543 0.615623 BFGS: 210 10:21:30 -488.249312 0.614195 BFGS: 211 10:21:30 -488.272305 0.612669 BFGS: 212 10:21:31 -488.295626 0.611017 BFGS: 213 10:21:31 -488.319242 0.609105 BFGS: 214 10:21:31 -488.343119 0.607028 BFGS: 215 10:21:31 -488.367231 0.604814 BFGS: 216 10:21:32 -488.391558 0.602465 BFGS: 217 10:21:32 -488.416085 0.599983 BFGS: 218 10:21:32 -488.440767 0.597449 BFGS: 219 10:21:32 -488.466018 0.594663 BFGS: 220 10:21:33 -488.492111 0.591517 BFGS: 221 10:21:33 -488.519084 0.587898 BFGS: 222 10:21:33 -488.546826 0.583785 BFGS: 223 10:21:33 -488.575174 0.579438 BFGS: 224 10:21:34 -488.604415 0.574497 BFGS: 225 10:21:34 -488.633982 0.569004 BFGS: 226 10:21:34 -488.663719 0.563149 BFGS: 227 10:21:34 -488.693611 0.557021 BFGS: 228 10:21:35 -488.723721 0.550536 BFGS: 229 10:21:35 -488.754014 0.543694 BFGS: 230 10:21:35 -488.784457 0.536506 BFGS: 231 10:21:35 -488.814990 0.529183 BFGS: 232 10:21:36 -488.846105 0.521374 BFGS: 233 10:21:36 -488.877582 0.513202 BFGS: 234 10:21:36 -488.909432 0.504513 BFGS: 235 10:21:36 -488.941530 0.495336 BFGS: 236 10:21:37 -488.973774 0.485719 BFGS: 237 10:21:37 -489.006133 0.475686 BFGS: 238 10:21:37 -489.038752 0.465110 BFGS: 239 10:21:37 -489.071489 0.454013 BFGS: 240 10:21:37 -489.104233 0.442417 BFGS: 241 10:21:38 -489.136891 0.430343 BFGS: 242 10:21:38 -489.169385 0.417612 BFGS: 243 10:21:38 -489.201588 0.403906 BFGS: 244 10:21:38 -489.233390 0.389827 BFGS: 245 10:21:39 -489.264831 0.375226 BFGS: 246 10:21:39 -489.296003 0.359821 BFGS: 247 10:21:39 -489.326970 0.343741 BFGS: 248 10:21:39 -489.357655 0.326971 BFGS: 249 10:21:40 -489.387918 0.309522 BFGS: 250 10:21:40 -489.417525 0.291534 BFGS: 251 10:21:40 -489.445911 0.273570 BFGS: 252 10:21:40 -489.473311 0.255328 BFGS: 253 10:21:41 -489.499901 0.236587 BFGS: 254 10:21:41 -489.525689 0.226974 BFGS: 255 10:21:41 -489.550566 0.218092 BFGS: 256 10:21:41 -489.574433 0.208457 BFGS: 257 10:21:42 -489.597188 0.197974 BFGS: 258 10:21:42 -489.618725 0.186510 BFGS: 259 10:21:42 -489.638930 0.173894 BFGS: 260 10:21:42 -489.657601 0.159873 BFGS: 261 10:21:43 -489.674543 0.144126 BFGS: 262 10:21:43 -489.689651 0.125763 BFGS: 263 10:21:43 -489.702747 0.102735 BFGS: 264 10:21:43 -489.712687 0.080313 BFGS: 265 10:21:44 -489.718787 0.077283 BFGS: 266 10:21:44 -489.728897 0.063291 BFGS: 267 10:21:44 -489.735841 0.057162 BFGS: 268 10:21:44 -489.741279 0.048994 BFGS: 269 10:21:45 -489.745406 0.038187 BFGS: 270 10:21:45 -489.748165 0.025052 BFGS: 271 10:21:45 -489.749398 0.015516 BFGS: 272 10:21:45 -489.749480 0.013194 BFGS: 273 10:21:46 -489.749569 0.008688 BFGS: 274 10:21:46 -489.749631 0.003578 BFGS: 275 10:21:46 -489.749653 0.001041 BFGS: 276 10:21:46 -489.749656 0.000660 BFGS: 277 10:21:47 -489.749656 0.000560 BFGS: 278 10:21:47 -489.749657 0.000415 BFGS: 279 10:21:47 -489.749657 0.000407 BFGS: 280 10:21:47 -489.749657 0.000349 BFGS: 281 10:21:48 -489.749657 0.000245 BFGS: 282 10:21:48 -489.749657 0.000147 BFGS: 283 10:21:48 -489.749657 0.000077 BFGS: 284 10:21:48 -489.749657 0.000077 BFGS: 285 10:21:49 -489.749657 0.000057 BFGS: 286 10:21:49 -489.749657 0.000036 BFGS: 287 10:21:49 -489.749657 0.000017 BFGS: 288 10:21:49 -489.749657 0.000012 BFGS: 289 10:21:50 -489.749657 0.000007 BFGS: 290 10:21:50 -489.749657 0.000003 BFGS: 291 10:21:50 -489.749657 0.000001 BFGS: 292 10:21:50 -489.749657 0.000000 BFGS: 293 10:21:51 -489.749657 0.000000 BFGS: 294 10:21:51 -489.749657 0.000000 BFGS: 295 10:21:51 -489.749657 0.000000 BFGS: 296 10:21:51 -489.749657 0.000000 Minimization converged after 296 steps. Maximum force component: 5.9395262598227624e-09 eV/Angstrom Maximum stress component: 2.0655322417089203e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37429746 0.93894854 0.34364076] [0.06105146 0.43534892 0.34364076] [0.56465108 0.62570254 0.34364076] [0.04096412 0.27228187 0.67697409] [0.72771813 0.76868225 0.67697409] [0.23131775 0.95903588 0.67697409] [0.70763079 0.6056152 0.01030743] [0.3943848 0.10201559 0.01030743] [0.89798441 0.29236921 0.01030743] [0.62570254 0.06105146 0.65635924] [0.93894854 0.56465108 0.65635924] [0.43534892 0.37429746 0.65635924] [0.29236921 0.3943848 0.98969257] [0.6056152 0.89798441 0.98969257] [0.10201559 0.70763079 0.98969257] [0.95903588 0.72771813 0.32302591] [0.27228187 0.23131775 0.32302591] [0.76868225 0.04096412 0.32302591] [0.6066045 0.1212453 0.22223154] [0.8787547 0.4853592 0.22223154] [0.5146408 0.3933955 0.22223154] [0.27327117 0.45457863 0.55556487] [0.54542137 0.81869254 0.55556487] [0.18130746 0.72672883 0.55556487] [0.93993783 0.78791196 0.8888982 ] [0.21208804 0.15202587 0.8888982 ] [0.84797413 0.06006217 0.8888982 ] [0.3933955 0.8787547 0.77776846] [0.1212453 0.5146408 0.77776846] [0.4853592 0.6066045 0.77776846] [0.06006217 0.21208804 0.1111018 ] [0.78791196 0.84797413 0.1111018 ] [0.15202587 0.93993783 0.1111018 ] [0.72672883 0.54542137 0.44443513] [0.45457863 0.18130746 0.44443513] [0.81869254 0.27327117 0.44443513] [0.45935706 0.084601 0.24775768] [0.915399 0.37475605 0.24775768] [0.62524395 0.54064294 0.24775768] [0.12602372 0.41793434 0.58109101] [0.58206566 0.70808939 0.58109101] [0.29191061 0.87397628 0.58109101] [0.79269039 0.75126767 0.91442434] [0.24873233 0.04142272 0.91442434] [0.95857728 0.20730961 0.91442434] [0.54064294 0.915399 0.75224232] [0.084601 0.62524395 0.75224232] [0.37475605 0.45935706 0.75224232] [0.20730961 0.24873233 0.08557566] [0.75126767 0.95857728 0.08557566] [0.04142272 0.79269039 0.08557566] [0.87397628 0.58206566 0.41890899] [0.41793434 0.29191061 0.41890899] [0.70808939 0.12602372 0.41890899]] cellpar = Cell([[11.959841149531675, -3.003278100018582e-11, -4.143523025096818e-17], [-5.979920574739836, 10.357526260735934, -3.5357958277065414e-17], [-2.5910596844612464e-17, 5.259356349022977e-16, 5.5747357714396575]]) forces = [[ 3.93390374e-10 2.19532056e-09 5.93952626e-09] [-2.09789856e-09 -7.56974221e-10 5.93952626e-09] [ 1.70450819e-09 -1.43834634e-09 5.93952626e-09] [ 3.93390374e-10 2.19532056e-09 5.93952626e-09] [-2.09789856e-09 -7.56974221e-10 5.93952626e-09] [ 1.70450819e-09 -1.43834634e-09 5.93952626e-09] [ 3.93390374e-10 2.19532056e-09 5.93952626e-09] [-2.09789856e-09 -7.56974221e-10 5.93952626e-09] [ 1.70450819e-09 -1.43834634e-09 5.93952626e-09] [-3.93390374e-10 -2.19532056e-09 -5.93952626e-09] [ 2.09789856e-09 7.56974221e-10 -5.93952626e-09] [-1.70450819e-09 1.43834634e-09 -5.93952626e-09] [-3.93390374e-10 -2.19532056e-09 -5.93952626e-09] [ 2.09789856e-09 7.56974221e-10 -5.93952626e-09] [-1.70450819e-09 1.43834634e-09 -5.93952626e-09] [-3.93390374e-10 -2.19532056e-09 -5.93952626e-09] [ 2.09789856e-09 7.56974221e-10 -5.93952626e-09] [-1.70450819e-09 1.43834634e-09 -5.93952626e-09] [-2.13088214e-09 -6.97129149e-10 1.46450186e-09] [ 1.66917262e-09 -1.49683349e-09 1.46450186e-09] [ 4.61709518e-10 2.19396264e-09 1.46450186e-09] [-2.13088214e-09 -6.97129149e-10 1.46450186e-09] [ 1.66917262e-09 -1.49683349e-09 1.46450186e-09] [ 4.61709518e-10 2.19396264e-09 1.46450186e-09] [-2.13088214e-09 -6.97129149e-10 1.46450186e-09] [ 1.66917262e-09 -1.49683349e-09 1.46450186e-09] [ 4.61709518e-10 2.19396264e-09 1.46450186e-09] [ 2.13088214e-09 6.97129149e-10 -1.46450186e-09] [-1.66917262e-09 1.49683349e-09 -1.46450186e-09] [-4.61709518e-10 -2.19396264e-09 -1.46450186e-09] [ 2.13088214e-09 6.97129149e-10 -1.46450186e-09] [-1.66917262e-09 1.49683349e-09 -1.46450186e-09] [-4.61709518e-10 -2.19396264e-09 -1.46450186e-09] [ 2.13088214e-09 6.97129149e-10 -1.46450186e-09] [-1.66917262e-09 1.49683349e-09 -1.46450186e-09] [-4.61709518e-10 -2.19396264e-09 -1.46450186e-09] [ 6.68077882e-10 -3.27917592e-09 -5.86650121e-09] [ 2.50581071e-09 2.21816038e-09 -5.86650121e-09] [-3.17388859e-09 1.06101554e-09 -5.86650121e-09] [ 6.68077882e-10 -3.27917592e-09 -5.86650121e-09] [ 2.50581071e-09 2.21816038e-09 -5.86650121e-09] [-3.17388859e-09 1.06101554e-09 -5.86650121e-09] [ 6.68077882e-10 -3.27917592e-09 -5.86650121e-09] [ 2.50581071e-09 2.21816038e-09 -5.86650121e-09] [-3.17388859e-09 1.06101554e-09 -5.86650121e-09] [-6.68077882e-10 3.27917592e-09 5.86650121e-09] [-2.50581071e-09 -2.21816038e-09 5.86650121e-09] [ 3.17388859e-09 -1.06101554e-09 5.86650121e-09] [-6.68077882e-10 3.27917592e-09 5.86650121e-09] [-2.50581071e-09 -2.21816038e-09 5.86650121e-09] [ 3.17388859e-09 -1.06101554e-09 5.86650121e-09] [-6.68077882e-10 3.27917592e-09 5.86650121e-09] [-2.50581071e-09 -2.21816038e-09 5.86650121e-09] [ 3.17388859e-09 -1.06101554e-09 5.86650121e-09]] stress = [5.02013937e-11 5.02013937e-11 2.06553224e-10 1.28705534e-27 2.64845446e-27 3.42515387e-26] energy per atom = -9.069438099474516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0