element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 15:40:29 -73.126459 1.503647 BFGS: 1 15:40:29 -73.731108 1.310456 BFGS: 2 15:40:29 -74.780134 0.807692 BFGS: 3 15:40:29 -75.273780 0.323435 BFGS: 4 15:40:29 -75.338429 0.261652 BFGS: 5 15:40:30 -75.365344 0.294206 BFGS: 6 15:40:30 -75.380184 0.305827 BFGS: 7 15:40:30 -75.386291 0.300735 BFGS: 8 15:40:30 -75.400785 0.286535 BFGS: 9 15:40:31 -75.419218 0.271550 BFGS: 10 15:40:31 -75.438038 0.261461 BFGS: 11 15:40:32 -75.455404 0.256149 BFGS: 12 15:40:33 -75.471026 0.253608 BFGS: 13 15:40:34 -75.486006 0.251790 BFGS: 14 15:40:35 -75.501329 0.249646 BFGS: 15 15:40:36 -75.517204 0.247040 BFGS: 16 15:40:37 -75.533442 0.244040 BFGS: 17 15:40:37 -75.549803 0.240641 BFGS: 18 15:40:38 -75.566118 0.236939 BFGS: 19 15:40:39 -75.582307 0.233023 BFGS: 20 15:40:39 -75.598155 0.228974 BFGS: 21 15:40:39 -75.613729 0.224805 BFGS: 22 15:40:40 -75.629052 0.220639 BFGS: 23 15:40:41 -75.644125 0.216557 BFGS: 24 15:40:41 -75.658933 0.213847 BFGS: 25 15:40:42 -75.673482 0.211638 BFGS: 26 15:40:42 -75.687752 0.208739 BFGS: 27 15:40:43 -75.701746 0.205241 BFGS: 28 15:40:43 -75.715458 0.201290 BFGS: 29 15:40:43 -75.728904 0.196870 BFGS: 30 15:40:44 -75.742086 0.191962 BFGS: 31 15:40:44 -75.755000 0.186554 BFGS: 32 15:40:44 -75.767604 0.180671 BFGS: 33 15:40:44 -75.779882 0.176356 BFGS: 34 15:40:44 -75.791813 0.172267 BFGS: 35 15:40:44 -75.803383 0.168189 BFGS: 36 15:40:44 -75.814585 0.164123 BFGS: 37 15:40:44 -75.825411 0.160071 BFGS: 38 15:40:44 -75.835855 0.156034 BFGS: 39 15:40:44 -75.845914 0.152015 BFGS: 40 15:40:45 -75.855583 0.148015 BFGS: 41 15:40:45 -75.864860 0.144037 BFGS: 42 15:40:45 -75.873742 0.140083 BFGS: 43 15:40:45 -75.882229 0.136155 BFGS: 44 15:40:45 -75.890320 0.132255 BFGS: 45 15:40:46 -75.898015 0.128386 BFGS: 46 15:40:46 -75.905316 0.124551 BFGS: 47 15:40:46 -75.912227 0.120803 BFGS: 48 15:40:47 -75.918735 0.117030 BFGS: 49 15:40:47 -75.924847 0.113184 BFGS: 50 15:40:47 -75.930590 0.109634 BFGS: 51 15:40:47 -75.935961 0.106222 BFGS: 52 15:40:47 -75.940962 0.102846 BFGS: 53 15:40:47 -75.945607 0.099525 BFGS: 54 15:40:47 -75.949913 0.096266 BFGS: 55 15:40:47 -75.953902 0.093075 BFGS: 56 15:40:48 -75.957600 0.089970 BFGS: 57 15:40:48 -75.961049 0.086952 BFGS: 58 15:40:48 -75.964290 0.084045 BFGS: 59 15:40:48 -75.967379 0.081278 BFGS: 60 15:40:48 -75.970391 0.078689 BFGS: 61 15:40:48 -75.973425 0.076335 BFGS: 62 15:40:48 -75.976616 0.076946 BFGS: 63 15:40:49 -75.980141 0.081818 BFGS: 64 15:40:49 -75.984230 0.086692 BFGS: 65 15:40:49 -75.989165 0.091352 BFGS: 66 15:40:49 -75.995217 0.095101 BFGS: 67 15:40:49 -76.001164 0.094590 BFGS: 68 15:40:49 -76.003198 0.090447 BFGS: 69 15:40:50 -76.005661 0.090541 BFGS: 70 15:40:50 -76.007182 0.091597 BFGS: 71 15:40:50 -76.008343 0.092218 BFGS: 72 15:40:50 -76.009510 0.092772 BFGS: 73 15:40:51 -76.011226 0.093355 BFGS: 74 15:40:51 -76.014207 0.093548 BFGS: 75 15:40:51 -76.018748 0.092657 BFGS: 76 15:40:52 -76.025433 0.090023 BFGS: 77 15:40:52 -76.031025 0.087076 BFGS: 78 15:40:53 -76.035502 0.084907 BFGS: 79 15:40:53 -76.039537 0.082800 BFGS: 80 15:40:53 -76.043326 0.080779 BFGS: 81 15:40:54 -76.046958 0.078848 BFGS: 82 15:40:54 -76.050477 0.076999 BFGS: 83 15:40:54 -76.053909 0.075225 BFGS: 84 15:40:55 -76.057271 0.073519 BFGS: 85 15:40:55 -76.060573 0.071878 BFGS: 86 15:40:56 -76.063823 0.070281 BFGS: 87 15:40:56 -76.067027 0.068694 BFGS: 88 15:40:57 -76.070192 0.067169 BFGS: 89 15:40:57 -76.073320 0.065700 BFGS: 90 15:40:58 -76.076413 0.064148 BFGS: 91 15:40:58 -76.079464 0.064013 BFGS: 92 15:40:58 -76.082485 0.064277 BFGS: 93 15:40:58 -76.085471 0.064428 BFGS: 94 15:40:58 -76.088423 0.064487 BFGS: 95 15:40:58 -76.091338 0.064466 BFGS: 96 15:40:59 -76.094219 0.064373 BFGS: 97 15:40:59 -76.097064 0.064211 BFGS: 98 15:41:00 -76.099876 0.063977 BFGS: 99 15:41:00 -76.102655 0.063684 BFGS: 100 15:41:01 -76.105399 0.063332 BFGS: 101 15:41:01 -76.108107 0.062937 BFGS: 102 15:41:02 -76.110780 0.062492 BFGS: 103 15:41:02 -76.113416 0.061998 BFGS: 104 15:41:03 -76.116015 0.061458 BFGS: 105 15:41:03 -76.118577 0.060874 BFGS: 106 15:41:04 -76.121101 0.060213 BFGS: 107 15:41:04 -76.123586 0.059509 BFGS: 108 15:41:04 -76.126029 0.058779 BFGS: 109 15:41:04 -76.128433 0.058020 BFGS: 110 15:41:04 -76.130795 0.057233 BFGS: 111 15:41:04 -76.133114 0.056419 BFGS: 112 15:41:04 -76.135390 0.055637 BFGS: 113 15:41:04 -76.137622 0.054785 BFGS: 114 15:41:05 -76.139810 0.053902 BFGS: 115 15:41:05 -76.141955 0.052989 BFGS: 116 15:41:05 -76.144056 0.052052 BFGS: 117 15:41:05 -76.146112 0.051053 BFGS: 118 15:41:06 -76.148123 0.050015 BFGS: 119 15:41:07 -76.150091 0.048960 BFGS: 120 15:41:08 -76.152013 0.047885 BFGS: 121 15:41:08 -76.153889 0.046794 BFGS: 122 15:41:09 -76.155720 0.045692 BFGS: 123 15:41:11 -76.157503 0.044582 BFGS: 124 15:41:11 -76.159241 0.043465 BFGS: 125 15:41:11 -76.160931 0.042343 BFGS: 126 15:41:12 -76.162575 0.041216 BFGS: 127 15:41:13 -76.164173 0.040086 BFGS: 128 15:41:13 -76.165725 0.038954 BFGS: 129 15:41:13 -76.167232 0.037821 BFGS: 130 15:41:13 -76.168694 0.036687 BFGS: 131 15:41:14 -76.170112 0.035556 BFGS: 132 15:41:14 -76.171486 0.034426 BFGS: 133 15:41:14 -76.172817 0.033301 BFGS: 134 15:41:14 -76.174107 0.032180 BFGS: 135 15:41:15 -76.175355 0.031066 BFGS: 136 15:41:15 -76.176564 0.029959 BFGS: 137 15:41:15 -76.177733 0.028860 BFGS: 138 15:41:15 -76.178865 0.027771 BFGS: 139 15:41:16 -76.179959 0.026693 BFGS: 140 15:41:16 -76.181019 0.025626 BFGS: 141 15:41:16 -76.182043 0.024572 BFGS: 142 15:41:16 -76.183035 0.023531 BFGS: 143 15:41:16 -76.183995 0.022505 BFGS: 144 15:41:16 -76.184924 0.021493 BFGS: 145 15:41:16 -76.185824 0.020497 BFGS: 146 15:41:17 -76.186697 0.019518 BFGS: 147 15:41:17 -76.187543 0.018556 BFGS: 148 15:41:18 -76.188363 0.017610 BFGS: 149 15:41:18 -76.189160 0.016683 BFGS: 150 15:41:18 -76.189934 0.015774 BFGS: 151 15:41:18 -76.190687 0.014883 BFGS: 152 15:41:19 -76.191421 0.014012 BFGS: 153 15:41:19 -76.192135 0.013161 BFGS: 154 15:41:19 -76.192832 0.012952 BFGS: 155 15:41:20 -76.193513 0.012754 BFGS: 156 15:41:20 -76.194180 0.012598 BFGS: 157 15:41:20 -76.194836 0.012476 BFGS: 158 15:41:21 -76.195482 0.012373 BFGS: 159 15:41:21 -76.196120 0.012284 BFGS: 160 15:41:21 -76.196751 0.012207 BFGS: 161 15:41:22 -76.197376 0.012140 BFGS: 162 15:41:22 -76.197997 0.012083 BFGS: 163 15:41:22 -76.198613 0.012035 BFGS: 164 15:41:23 -76.199226 0.011996 BFGS: 165 15:41:23 -76.199837 0.011964 BFGS: 166 15:41:23 -76.200446 0.011939 BFGS: 167 15:41:23 -76.201053 0.011922 BFGS: 168 15:41:24 -76.201661 0.011953 BFGS: 169 15:41:24 -76.202273 0.012014 BFGS: 170 15:41:24 -76.202890 0.012082 BFGS: 171 15:41:24 -76.203511 0.012159 BFGS: 172 15:41:25 -76.204138 0.012240 BFGS: 173 15:41:25 -76.204772 0.012328 BFGS: 174 15:41:25 -76.205413 0.012418 BFGS: 175 15:41:26 -76.206060 0.012516 BFGS: 176 15:41:26 -76.206716 0.012615 BFGS: 177 15:41:26 -76.207380 0.012721 BFGS: 178 15:41:26 -76.208053 0.012827 BFGS: 179 15:41:26 -76.208735 0.012941 BFGS: 180 15:41:27 -76.209427 0.013052 BFGS: 181 15:41:27 -76.210129 0.013340 BFGS: 182 15:41:27 -76.210842 0.013830 BFGS: 183 15:41:27 -76.211565 0.014342 BFGS: 184 15:41:27 -76.212301 0.014800 BFGS: 185 15:41:28 -76.213047 0.015304 BFGS: 186 15:41:28 -76.213806 0.015716 BFGS: 187 15:41:28 -76.214576 0.016238 BFGS: 188 15:41:28 -76.215362 0.016533 BFGS: 189 15:41:28 -76.216144 0.017790 BFGS: 190 15:41:28 -76.216936 0.018714 BFGS: 191 15:41:29 -76.217780 0.018411 BFGS: 192 15:41:29 -76.218626 0.018227 BFGS: 193 15:41:29 -76.219472 0.018479 BFGS: 194 15:41:30 -76.220331 0.018817 BFGS: 195 15:41:30 -76.221203 0.019174 BFGS: 196 15:41:30 -76.222088 0.019530 BFGS: 197 15:41:30 -76.222987 0.019880 BFGS: 198 15:41:31 -76.223899 0.020199 BFGS: 199 15:41:31 -76.224819 0.020432 BFGS: 200 15:41:31 -76.225745 0.020718 BFGS: 201 15:41:31 -76.226676 0.021029 BFGS: 202 15:41:31 -76.227611 0.021357 BFGS: 203 15:41:32 -76.228544 0.021689 BFGS: 204 15:41:32 -76.229474 0.021987 BFGS: 205 15:41:32 -76.230400 0.022262 BFGS: 206 15:41:32 -76.231322 0.022519 BFGS: 207 15:41:32 -76.232241 0.022759 BFGS: 208 15:41:33 -76.233155 0.022986 BFGS: 209 15:41:33 -76.234065 0.023200 BFGS: 210 15:41:33 -76.234970 0.023400 BFGS: 211 15:41:33 -76.235870 0.023589 BFGS: 212 15:41:33 -76.236764 0.023764 BFGS: 213 15:41:34 -76.237654 0.023927 BFGS: 214 15:41:34 -76.238537 0.024078 BFGS: 215 15:41:34 -76.239414 0.024215 BFGS: 216 15:41:34 -76.240285 0.024339 BFGS: 217 15:41:35 -76.241148 0.024450 BFGS: 218 15:41:35 -76.242004 0.024547 BFGS: 219 15:41:35 -76.242853 0.024631 BFGS: 220 15:41:35 -76.243693 0.024699 BFGS: 221 15:41:35 -76.244525 0.024754 BFGS: 222 15:41:35 -76.245348 0.024793 BFGS: 223 15:41:36 -76.246161 0.024816 BFGS: 224 15:41:36 -76.246964 0.024824 BFGS: 225 15:41:36 -76.247757 0.024816 BFGS: 226 15:41:36 -76.248540 0.024790 BFGS: 227 15:41:36 -76.249311 0.024747 BFGS: 228 15:41:36 -76.250070 0.024687 BFGS: 229 15:41:37 -76.250817 0.024608 BFGS: 230 15:41:37 -76.251551 0.024510 BFGS: 231 15:41:37 -76.252272 0.024392 BFGS: 232 15:41:37 -76.252979 0.024253 BFGS: 233 15:41:38 -76.253671 0.024094 BFGS: 234 15:41:38 -76.254348 0.023912 BFGS: 235 15:41:38 -76.255010 0.023708 BFGS: 236 15:41:38 -76.255656 0.023480 BFGS: 237 15:41:38 -76.256284 0.023227 BFGS: 238 15:41:38 -76.256896 0.022948 BFGS: 239 15:41:39 -76.257489 0.022642 BFGS: 240 15:41:39 -76.258063 0.022308 BFGS: 241 15:41:39 -76.258618 0.021944 BFGS: 242 15:41:39 -76.259154 0.021548 BFGS: 243 15:41:39 -76.259668 0.021120 BFGS: 244 15:41:39 -76.260161 0.020657 BFGS: 245 15:41:39 -76.260632 0.020156 BFGS: 246 15:41:39 -76.261080 0.019615 BFGS: 247 15:41:39 -76.261504 0.019032 BFGS: 248 15:41:39 -76.261904 0.018403 BFGS: 249 15:41:40 -76.262279 0.017723 BFGS: 250 15:41:40 -76.262629 0.016987 BFGS: 251 15:41:40 -76.262951 0.016189 BFGS: 252 15:41:40 -76.263246 0.015322 BFGS: 253 15:41:41 -76.263513 0.014372 BFGS: 254 15:41:41 -76.263754 0.013334 BFGS: 255 15:41:41 -76.263968 0.012206 BFGS: 256 15:41:41 -76.264153 0.010964 BFGS: 257 15:41:41 -76.264310 0.009725 BFGS: 258 15:41:41 -76.264444 0.008035 BFGS: 259 15:41:42 -76.264566 0.005602 BFGS: 260 15:41:42 -76.264664 0.003945 BFGS: 261 15:41:42 -76.264866 0.002846 BFGS: 262 15:41:42 -76.264975 0.002048 BFGS: 263 15:41:42 -76.265042 0.002011 BFGS: 264 15:41:43 -76.265079 0.001911 BFGS: 265 15:41:43 -76.265088 0.001495 BFGS: 266 15:41:43 -76.265091 0.001260 BFGS: 267 15:41:43 -76.265095 0.000521 BFGS: 268 15:41:43 -76.265096 0.000200 BFGS: 269 15:41:44 -76.265097 0.000079 BFGS: 270 15:41:44 -76.265097 0.000064 BFGS: 271 15:41:44 -76.265097 0.000052 BFGS: 272 15:41:44 -76.265097 0.000026 BFGS: 273 15:41:45 -76.265097 0.000009 BFGS: 274 15:41:45 -76.265097 0.000002 BFGS: 275 15:41:45 -76.265097 0.000000 BFGS: 276 15:41:45 -76.265097 0.000000 BFGS: 277 15:41:46 -76.265097 0.000000 BFGS: 278 15:41:46 -76.265097 0.000000 BFGS: 279 15:41:46 -76.265097 0.000000 Minimization converged after 279 steps. Maximum force component: 3.08697213430564e-09 eV/Angstrom Maximum stress component: 8.36865894149417e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 1. 0.5 ] [1. 0.5 0.5 ] [0.5 0.5 0.5 ] [0.16666667 0.33333333 0.83333333] [0.66666667 0.83333333 0.83333333] [0.16666667 0.83333333 0.83333333] [0.83333333 0.66666667 0.16666667] [0.33333333 0.16666667 0.16666667] [0.83333333 0.16666667 0.16666667] [0.5 0. 0. ] [1. 0.5 0. ] [0.5 0.5 0. ] [0.16666667 0.33333333 0.33333333] [0.66666667 0.83333333 0.33333333] [0.16666667 0.83333333 0.33333333] [0.83333333 0.66666667 0.66666667] [0.33333333 0.16666667 0.66666667] [0.83333333 0.16666667 0.66666667] [0.83078307 0.17472902 0.37094714] [0.82527098 0.65605405 0.37094714] [0.34394595 0.16921693 0.37094714] [0.49744974 0.50806235 0.70428047] [0.49193765 0.98938738 0.70428047] [0.01061262 0.50255026 0.70428047] [0.16411641 0.84139569 0.03761381] [0.15860431 0.32272072 0.03761381] [0.67727928 0.83588359 0.03761381] [0.16921693 0.82527098 0.62905286] [0.17472902 0.34394595 0.62905286] [0.65605405 0.83078307 0.62905286] [0.83588359 0.15860431 0.96238619] [0.84139569 0.67727928 0.96238619] [0.32272072 0.16411641 0.96238619] [0.50255026 0.49193765 0.29571953] [0.50806235 0.01061262 0.29571953] [0.98938738 0.49744974 0.29571953] [0.00281036 0.35600812 0.36103352] [0.64399188 0.64680224 0.36103352] [0.35319776 0.99718964 0.36103352] [0.66947703 0.68934145 0.69436685] [0.31065855 0.98013557 0.69436685] [0.01986443 0.33052297 0.69436685] [0.33614369 0.02267479 0.02770019] [0.97732521 0.3134689 0.02770019] [0.6865311 0.66385631 0.02770019] [0.99718964 0.64399188 0.63896648] [0.35600812 0.35319776 0.63896648] [0.64680224 0.00281036 0.63896648] [0.66385631 0.97732521 0.97229981] [0.02267479 0.6865311 0.97229981] [0.3134689 0.33614369 0.97229981] [0.33052297 0.31065855 0.30563315] [0.68934145 0.01986443 0.30563315] [0.98013557 0.66947703 0.30563315]] cellpar = Cell([[8.75322318661742, 4.018965371956063e-12, 1.455581298872149e-16], [-4.376611593312195, 7.580513644603659, 2.677570333385533e-16], [1.8615201211547674e-16, 1.4300377170841668e-15, 13.170943734555886]]) forces = [[-1.53446124e-30 -5.31552965e-30 1.38533901e-29] [-4.88769972e-42 1.06310593e-29 4.77574426e-46] [ 6.13784495e-30 -2.12621186e-29 2.30889835e-29] [ 1.53446124e-30 5.31552965e-30 2.30889835e-29] [-6.13784495e-30 -2.81813748e-42 -1.02066772e-46] [-6.13784495e-30 2.12621186e-29 -4.61779671e-30] [ 2.61063191e-46 2.00551262e-45 1.84711868e-29] [-6.13784495e-30 1.06310593e-29 3.75507655e-46] [ 6.13784495e-30 -2.12621186e-29 1.84711868e-29] [ 1.56515046e-28 -5.31552965e-30 -4.47349056e-30] [-7.36541394e-29 1.70096949e-28 6.41638956e-45] [-6.13784495e-30 -1.06310593e-29 2.30889835e-29] [-1.56515046e-28 5.31552965e-30 4.61779671e-30] [ 1.47308279e-28 -1.70096949e-28 -5.19158830e-45] [ 6.90507557e-30 9.30217689e-30 -2.30889835e-29] [ 1.96411038e-28 9.01803993e-41 3.26613669e-45] [-9.82055192e-29 1.70096949e-28 6.00812247e-45] [ 5.22126381e-46 4.01102524e-45 3.69423737e-29] [-6.50630632e-10 1.19427628e-09 1.45123675e-09] [-7.08958285e-10 -1.16060080e-09 1.45123675e-09] [ 1.35958892e-09 -3.36754865e-11 1.45123675e-09] [-6.50630632e-10 1.19427628e-09 1.45123675e-09] [-7.08958285e-10 -1.16060080e-09 1.45123675e-09] [ 1.35958892e-09 -3.36754865e-11 1.45123675e-09] [-6.50630632e-10 1.19427628e-09 1.45123675e-09] [-7.08958285e-10 -1.16060080e-09 1.45123675e-09] [ 1.35958892e-09 -3.36754865e-11 1.45123675e-09] [ 6.50630632e-10 -1.19427628e-09 -1.45123675e-09] [ 7.08958285e-10 1.16060080e-09 -1.45123675e-09] [-1.35958892e-09 3.36754865e-11 -1.45123675e-09] [ 6.50630632e-10 -1.19427628e-09 -1.45123675e-09] [ 7.08958285e-10 1.16060080e-09 -1.45123675e-09] [-1.35958892e-09 3.36754865e-11 -1.45123675e-09] [ 6.50630632e-10 -1.19427628e-09 -1.45123675e-09] [ 7.08958285e-10 1.16060080e-09 -1.45123675e-09] [-1.35958892e-09 3.36754865e-11 -1.45123675e-09] [-2.08723685e-09 -2.35946163e-09 -6.95607552e-10] [ 3.08697213e-09 -6.27869326e-10 -6.95607552e-10] [-9.99735281e-10 2.98733095e-09 -6.95607552e-10] [-2.08723685e-09 -2.35946163e-09 -6.95607552e-10] [ 3.08697213e-09 -6.27869326e-10 -6.95607552e-10] [-9.99735281e-10 2.98733095e-09 -6.95607552e-10] [-2.08723685e-09 -2.35946163e-09 -6.95607552e-10] [ 3.08697213e-09 -6.27869326e-10 -6.95607552e-10] [-9.99735281e-10 2.98733095e-09 -6.95607552e-10] [ 2.08723685e-09 2.35946163e-09 6.95607552e-10] [-3.08697213e-09 6.27869326e-10 6.95607552e-10] [ 9.99735281e-10 -2.98733095e-09 6.95607552e-10] [ 2.08723685e-09 2.35946163e-09 6.95607552e-10] [-3.08697213e-09 6.27869326e-10 6.95607552e-10] [ 9.99735281e-10 -2.98733095e-09 6.95607552e-10] [ 2.08723685e-09 2.35946163e-09 6.95607552e-10] [-3.08697213e-09 6.27869326e-10 6.95607552e-10] [ 9.99735281e-10 -2.98733095e-09 6.95607552e-10]] stress = [ 8.36865894e-11 8.36865894e-11 -8.41610451e-12 -1.08925601e-26 -1.79967057e-27 3.86208809e-26] energy per atom = -1.4123166047501956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0