element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP48_55_gh3i_2i Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8898', '1.0021841', '0.85641772', '0.35075085', '0.34814755', '0.14964383', '0.14740738', '0.69286756', '0.8068333', '0.25114204', '0.95903906', '0.81776696', '0.21733479', '0.68330794', '0.54098269', '0.28159749', '0.8299476', '0.8793806', '0.31267557', '0.62125104', '0.67023085', '0.1873587'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.35075085 0.34814755 0. ] [0.14964383 0.14740738 0.5 ] [0.69286756 0.8068333 0.25114204] [0.95903906 0.81776696 0.21733479] [0.68330794 0.54098269 0.28159749] [0.8299476 0.8793806 0.31267557] [0.62125104 0.67023085 0.1873587 ]] spacegroup = 55 cell = [[9.8898, 0, 0], [0, 9.9114, 0], [0, 0, 8.4698]] ========================================= Step Time Energy fmax BFGS: 0 17:03:54 -313.314265 0.483120 BFGS: 1 17:03:54 -313.386432 0.366700 BFGS: 2 17:03:55 -313.459143 0.276462 BFGS: 3 17:03:55 -313.484447 0.230735 BFGS: 4 17:03:56 -313.502044 0.211384 BFGS: 5 17:03:57 -313.510928 0.217102 BFGS: 6 17:03:58 -313.537159 0.251402 BFGS: 7 17:03:58 -313.572857 0.352403 BFGS: 8 17:03:59 -313.611177 0.428088 BFGS: 9 17:03:59 -313.649147 0.460246 BFGS: 10 17:04:00 -313.686521 0.443349 BFGS: 11 17:04:00 -313.722121 0.374785 BFGS: 12 17:04:01 -313.754312 0.315719 BFGS: 13 17:04:02 -313.783421 0.360981 BFGS: 14 17:04:02 -313.812591 0.427776 BFGS: 15 17:04:03 -313.844410 0.478773 BFGS: 16 17:04:04 -313.879372 0.515215 BFGS: 17 17:04:04 -313.916881 0.540230 BFGS: 18 17:04:05 -313.954913 0.560109 BFGS: 19 17:04:05 -313.993857 0.570937 BFGS: 20 17:04:05 -314.033062 0.577685 BFGS: 21 17:04:05 -314.072851 0.577501 BFGS: 22 17:04:05 -314.112209 0.572514 BFGS: 23 17:04:06 -314.150600 0.563738 BFGS: 24 17:04:06 -314.187665 0.551917 BFGS: 25 17:04:06 -314.223189 0.537810 BFGS: 26 17:04:07 -314.257091 0.521832 BFGS: 27 17:04:07 -314.289329 0.504380 BFGS: 28 17:04:08 -314.319901 0.485647 BFGS: 29 17:04:08 -314.348797 0.465805 BFGS: 30 17:04:09 -314.376003 0.444916 BFGS: 31 17:04:09 -314.401483 0.423031 BFGS: 32 17:04:10 -314.425187 0.400137 BFGS: 33 17:04:10 -314.446996 0.376271 BFGS: 34 17:04:10 -314.466702 0.351553 BFGS: 35 17:04:11 -314.484257 0.325971 BFGS: 36 17:04:11 -314.499618 0.299466 BFGS: 37 17:04:12 -314.512752 0.272007 BFGS: 38 17:04:12 -314.523660 0.243477 BFGS: 39 17:04:12 -314.533024 0.216083 BFGS: 40 17:04:13 -314.541789 0.187563 BFGS: 41 17:04:13 -314.548616 0.153091 BFGS: 42 17:04:14 -314.553332 0.133131 BFGS: 43 17:04:14 -314.557309 0.166439 BFGS: 44 17:04:15 -314.562345 0.128931 BFGS: 45 17:04:15 -314.572676 0.137849 BFGS: 46 17:04:16 -314.587756 0.129064 BFGS: 47 17:04:16 -314.601894 0.116005 BFGS: 48 17:04:17 -314.609787 0.106801 BFGS: 49 17:04:18 -314.614399 0.135568 BFGS: 50 17:04:19 -314.619275 0.155745 BFGS: 51 17:04:20 -314.624478 0.162851 BFGS: 52 17:04:21 -314.629907 0.160070 BFGS: 53 17:04:21 -314.635548 0.150918 BFGS: 54 17:04:22 -314.641181 0.136695 BFGS: 55 17:04:23 -314.646599 0.122873 BFGS: 56 17:04:24 -314.651464 0.133210 BFGS: 57 17:04:25 -314.655180 0.139958 BFGS: 58 17:04:25 -314.656562 0.141519 BFGS: 59 17:04:26 -314.657777 0.154594 BFGS: 60 17:04:26 -314.659106 0.162438 BFGS: 61 17:04:27 -314.660812 0.163242 BFGS: 62 17:04:28 -314.664089 0.158147 BFGS: 63 17:04:28 -314.670026 0.152069 BFGS: 64 17:04:29 -314.683579 0.177430 BFGS: 65 17:04:29 -314.693307 0.154537 BFGS: 66 17:04:30 -314.703401 0.317717 BFGS: 67 17:04:30 -314.712247 0.289857 BFGS: 68 17:04:31 -314.721528 0.219865 BFGS: 69 17:04:31 -314.729768 0.124088 BFGS: 70 17:04:32 -314.734298 0.065161 BFGS: 71 17:04:32 -314.734918 0.069056 BFGS: 72 17:04:33 -314.737281 0.084386 BFGS: 73 17:04:33 -314.738158 0.080170 BFGS: 74 17:04:34 -314.739209 0.067905 BFGS: 75 17:04:35 -314.739429 0.062075 BFGS: 76 17:04:35 -314.739716 0.056932 BFGS: 77 17:04:36 -314.740183 0.051569 BFGS: 78 17:04:36 -314.741285 0.046860 BFGS: 79 17:04:37 -314.742996 0.057275 BFGS: 80 17:04:38 -314.744573 0.050448 BFGS: 81 17:04:39 -314.745795 0.050132 BFGS: 82 17:04:40 -314.746333 0.048241 BFGS: 83 17:04:40 -314.746614 0.046381 BFGS: 84 17:04:40 -314.747094 0.043287 BFGS: 85 17:04:41 -314.747501 0.042110 BFGS: 86 17:04:41 -314.748101 0.042599 BFGS: 87 17:04:42 -314.748675 0.054825 BFGS: 88 17:04:42 -314.749399 0.061459 BFGS: 89 17:04:43 -314.750345 0.054992 BFGS: 90 17:04:43 -314.751661 0.056084 BFGS: 91 17:04:43 -314.753000 0.063032 BFGS: 92 17:04:43 -314.753918 0.063435 BFGS: 93 17:04:44 -314.754373 0.058551 BFGS: 94 17:04:45 -314.754632 0.052858 BFGS: 95 17:04:45 -314.754824 0.047973 BFGS: 96 17:04:46 -314.754948 0.045441 BFGS: 97 17:04:46 -314.755017 0.045094 BFGS: 98 17:04:47 -314.755079 0.045366 BFGS: 99 17:04:47 -314.755179 0.045291 BFGS: 100 17:04:48 -314.755328 0.044184 BFGS: 101 17:04:48 -314.755473 0.042229 BFGS: 102 17:04:49 -314.755561 0.040601 BFGS: 103 17:04:49 -314.755606 0.039585 BFGS: 104 17:04:49 -314.755639 0.038597 BFGS: 105 17:04:50 -314.755673 0.037588 BFGS: 106 17:04:50 -314.755757 0.038888 BFGS: 107 17:04:51 -314.755952 0.056662 BFGS: 108 17:04:51 -314.756404 0.078084 BFGS: 109 17:04:52 -314.757155 0.092310 BFGS: 110 17:04:52 -314.758009 0.083381 BFGS: 111 17:04:53 -314.758734 0.048557 BFGS: 112 17:04:53 -314.758990 0.022662 BFGS: 113 17:04:53 -314.759238 0.037175 BFGS: 114 17:04:54 -314.759676 0.069619 BFGS: 115 17:04:54 -314.760761 0.112883 BFGS: 116 17:04:55 -314.761774 0.127582 BFGS: 117 17:04:55 -314.762755 0.129436 BFGS: 118 17:04:56 -314.763710 0.124144 BFGS: 119 17:04:56 -314.764621 0.114174 BFGS: 120 17:04:56 -314.765468 0.101018 BFGS: 121 17:04:56 -314.766234 0.085754 BFGS: 122 17:04:57 -314.766907 0.069217 BFGS: 123 17:04:57 -314.767479 0.052091 BFGS: 124 17:04:58 -314.768153 0.062687 BFGS: 125 17:04:58 -314.768633 0.067307 BFGS: 126 17:04:58 -314.769071 0.063772 BFGS: 127 17:04:59 -314.769465 0.066541 BFGS: 128 17:04:59 -314.769790 0.067903 BFGS: 129 17:05:00 -314.770087 0.071425 BFGS: 130 17:05:00 -314.770325 0.073850 BFGS: 131 17:05:00 -314.770553 0.075833 BFGS: 132 17:05:01 -314.770773 0.076311 BFGS: 133 17:05:01 -314.771084 0.074834 BFGS: 134 17:05:02 -314.771672 0.069720 BFGS: 135 17:05:02 -314.773567 0.115794 BFGS: 136 17:05:03 -314.793934 0.459398 BFGS: 137 17:05:03 -312.909708 25.507354 BFGS: 138 17:05:04 -314.793485 0.633268 BFGS: 139 17:05:04 -314.797246 0.532867 BFGS: 140 17:05:05 -314.804020 0.546025 BFGS: 141 17:05:05 -314.811946 1.307926 BFGS: 142 17:05:06 -314.821235 0.496158 BFGS: 143 17:05:06 -314.827398 0.325438 BFGS: 144 17:05:06 -314.825489 1.364515 BFGS: 145 17:05:07 -314.833870 0.133934 BFGS: 146 17:05:07 -314.833976 0.188591 BFGS: 147 17:05:08 -314.834833 0.117027 BFGS: 148 17:05:08 -314.835367 0.156479 BFGS: 149 17:05:09 -314.835928 0.379016 BFGS: 150 17:05:09 -314.852475 0.466670 BFGS: 151 17:05:10 -314.654711 9.059355 BFGS: 152 17:05:10 -314.873097 0.738395 BFGS: 153 17:05:11 -314.884462 0.528459 BFGS: 154 17:05:11 -314.921777 0.517123 BFGS: 155 17:05:12 -314.957714 0.944813 BFGS: 156 17:05:12 -315.000682 1.861923 BFGS: 157 17:05:13 -315.026390 1.385035 BFGS: 158 17:05:13 -315.040347 0.539552 BFGS: 159 17:05:14 -315.042441 0.129110 BFGS: 160 17:05:14 -315.042741 0.097883 BFGS: 161 17:05:15 -315.042826 0.096359 BFGS: 162 17:05:15 -315.042859 0.095053 BFGS: 163 17:05:16 -315.042872 0.094298 BFGS: 164 17:05:16 -315.042880 0.094066 BFGS: 165 17:05:17 -315.042887 0.094098 BFGS: 166 17:05:17 -315.042893 0.094238 BFGS: 167 17:05:17 -315.042897 0.094322 BFGS: 168 17:05:18 -315.042900 0.094361 BFGS: 169 17:05:18 -315.042901 0.094251 BFGS: 170 17:05:19 -315.042905 0.093821 BFGS: 171 17:05:19 -315.042924 0.092908 BFGS: 172 17:05:20 -315.042999 0.106746 BFGS: 173 17:05:20 -315.043216 0.119603 BFGS: 174 17:05:20 -315.043595 0.120924 BFGS: 175 17:05:20 -315.044085 0.105827 BFGS: 176 17:05:21 -315.044593 0.076349 BFGS: 177 17:05:22 -315.044889 0.069814 BFGS: 178 17:05:22 -315.044990 0.071057 BFGS: 179 17:05:23 -315.045051 0.072058 BFGS: 180 17:05:24 -315.045059 0.072167 BFGS: 181 17:05:25 -315.045086 0.072545 BFGS: 182 17:05:25 -315.045120 0.072923 BFGS: 183 17:05:26 -315.045173 0.073343 BFGS: 184 17:05:27 -315.045276 0.073709 BFGS: 185 17:05:28 -315.045477 0.073495 BFGS: 186 17:05:28 -315.045889 0.071230 BFGS: 187 17:05:29 -315.046685 0.065429 BFGS: 188 17:05:29 -315.047951 0.066614 BFGS: 189 17:05:29 -315.049191 0.064877 BFGS: 190 17:05:30 -315.049633 0.068296 BFGS: 191 17:05:30 -315.049580 0.066441 BFGS: 192 17:05:31 -315.049539 0.065320 BFGS: 193 17:05:31 -315.049528 0.064955 BFGS: 194 17:05:31 -315.049510 0.064329 BFGS: 195 17:05:32 -315.049504 0.064032 BFGS: 196 17:05:32 -315.049485 0.062967 BFGS: 197 17:05:33 -315.049471 0.061505 BFGS: 198 17:05:33 -315.049472 0.058817 BFGS: 199 17:05:33 -315.049543 0.054496 BFGS: 200 17:05:34 -315.049849 0.060356 BFGS: 201 17:05:34 -315.050804 0.085516 BFGS: 202 17:05:34 -315.052103 0.096564 BFGS: 203 17:05:35 -315.053686 0.098946 BFGS: 204 17:05:35 -315.055467 0.096712 BFGS: 205 17:05:36 -315.057331 0.092985 BFGS: 206 17:05:36 -315.059259 0.090307 BFGS: 207 17:05:36 -315.061240 0.090963 BFGS: 208 17:05:37 -315.063269 0.096669 BFGS: 209 17:05:37 -315.065342 0.108027 BFGS: 210 17:05:38 -315.067457 0.124375 BFGS: 211 17:05:38 -315.069612 0.144661 BFGS: 212 17:05:39 -315.071807 0.167845 BFGS: 213 17:05:40 -315.074038 0.193072 BFGS: 214 17:05:41 -315.076305 0.219656 BFGS: 215 17:05:43 -315.078604 0.247125 BFGS: 216 17:05:43 -315.080933 0.275105 BFGS: 217 17:05:43 -315.083290 0.303162 BFGS: 218 17:05:44 -315.085671 0.331059 BFGS: 219 17:05:45 -315.088072 0.358470 BFGS: 220 17:05:46 -315.090492 0.385180 BFGS: 221 17:05:47 -315.092928 0.410903 BFGS: 222 17:05:47 -315.095376 0.435441 BFGS: 223 17:05:48 -315.097837 0.458501 BFGS: 224 17:05:49 -315.100308 0.479886 BFGS: 225 17:05:49 -315.102792 0.499254 BFGS: 226 17:05:50 -315.105290 0.516414 BFGS: 227 17:05:50 -315.107807 0.530896 BFGS: 228 17:05:51 -315.110347 0.542590 BFGS: 229 17:05:51 -315.112920 0.550672 BFGS: 230 17:05:51 -315.115524 0.555493 BFGS: 231 17:05:52 -315.118183 0.554963 BFGS: 232 17:05:52 -315.120866 0.551990 BFGS: 233 17:05:52 -315.123648 0.537917 BFGS: 234 17:05:53 -315.126339 0.532305 BFGS: 235 17:05:53 -315.129393 0.477233 BFGS: 236 17:05:54 -315.131651 0.510052 BFGS: 237 17:05:54 -315.134987 0.363396 BFGS: 238 17:05:54 -315.137146 0.374267 BFGS: 239 17:05:55 -315.139552 0.317158 BFGS: 240 17:05:56 -315.141650 0.281007 BFGS: 241 17:05:56 -315.143599 0.216648 BFGS: 242 17:05:57 -315.145153 0.160259 BFGS: 243 17:05:58 -315.146335 0.074685 BFGS: 244 17:05:58 -315.146675 0.070379 BFGS: 245 17:05:59 -315.146921 0.015887 BFGS: 246 17:05:59 -315.146855 0.046928 BFGS: 247 17:06:00 -315.146798 0.011860 BFGS: 248 17:06:01 -315.146811 0.005899 BFGS: 249 17:06:02 -315.146865 0.002279 BFGS: 250 17:06:02 -315.146917 0.001452 BFGS: 251 17:06:03 -315.146939 0.001475 BFGS: 252 17:06:03 -315.146951 0.000362 BFGS: 253 17:06:04 -315.146949 0.000356 BFGS: 254 17:06:05 -315.146949 0.000069 BFGS: 255 17:06:06 -315.146948 0.000049 BFGS: 256 17:06:07 -315.146948 0.000030 BFGS: 257 17:06:07 -315.146948 0.000004 BFGS: 258 17:06:08 -315.146948 0.000001 BFGS: 259 17:06:08 -315.146948 0.000000 BFGS: 260 17:06:09 -315.146948 0.000000 BFGS: 261 17:06:09 -315.146948 0.000000 BFGS: 262 17:06:10 -315.146948 0.000000 Minimization converged after 262 steps. Maximum force component: 8.62119310667758e-09 eV/Angstrom Maximum stress component: 5.636475993151119e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.11076748e-01 3.33352998e-01 1.49087921e-33] [6.88923252e-01 6.66647002e-01 3.11622953e-34] [1.88923252e-01 8.33352998e-01 0.00000000e+00] [8.11076748e-01 1.66647002e-01 0.00000000e+00] [1.37314596e-01 1.37599599e-01 5.00000000e-01] [8.62685404e-01 8.62400401e-01 5.00000000e-01] [3.62685404e-01 6.37599599e-01 5.00000000e-01] [6.37314596e-01 3.62400401e-01 5.00000000e-01] [6.53013686e-01 8.24913212e-01 2.64360762e-01] [3.46986314e-01 1.75086788e-01 2.64360762e-01] [8.46986314e-01 3.24913212e-01 7.35639238e-01] [1.53013686e-01 6.75086788e-01 7.35639238e-01] [3.46986314e-01 1.75086788e-01 7.35639238e-01] [6.53013686e-01 8.24913212e-01 7.35639238e-01] [1.53013686e-01 6.75086788e-01 2.64360762e-01] [8.46986314e-01 3.24913212e-01 2.64360762e-01] [9.42521433e-01 8.54373737e-01 1.87075249e-01] [5.74785668e-02 1.45626263e-01 1.87075249e-01] [5.57478567e-01 3.54373737e-01 8.12924751e-01] [4.42521433e-01 6.45626263e-01 8.12924751e-01] [5.74785668e-02 1.45626263e-01 8.12924751e-01] [9.42521433e-01 8.54373737e-01 8.12924751e-01] [4.42521433e-01 6.45626263e-01 1.87075249e-01] [5.57478567e-01 3.54373737e-01 1.87075249e-01] [7.10545176e-01 5.63368894e-01 2.99024551e-01] [2.89454824e-01 4.36631106e-01 2.99024551e-01] [7.89454824e-01 6.33688938e-02 7.00975449e-01] [2.10545176e-01 9.36631106e-01 7.00975449e-01] [2.89454824e-01 4.36631106e-01 7.00975449e-01] [7.10545176e-01 5.63368894e-01 7.00975449e-01] [2.10545176e-01 9.36631106e-01 2.99024551e-01] [7.89454824e-01 6.33688938e-02 2.99024551e-01] [8.10457961e-01 9.01508429e-01 3.13937927e-01] [1.89542039e-01 9.84915707e-02 3.13937927e-01] [6.89542039e-01 4.01508429e-01 6.86062073e-01] [3.10457961e-01 5.98491571e-01 6.86062073e-01] [1.89542039e-01 9.84915707e-02 6.86062073e-01] [8.10457961e-01 9.01508429e-01 6.86062073e-01] [3.10457961e-01 5.98491571e-01 3.13937927e-01] [6.89542039e-01 4.01508429e-01 3.13937927e-01] [6.23688885e-01 6.75469177e-01 1.87556564e-01] [3.76311115e-01 3.24530823e-01 1.87556564e-01] [8.76311115e-01 1.75469177e-01 8.12443436e-01] [1.23688885e-01 8.24530823e-01 8.12443436e-01] [3.76311115e-01 3.24530823e-01 8.12443436e-01] [6.23688885e-01 6.75469177e-01 8.12443436e-01] [1.23688885e-01 8.24530823e-01 1.87556564e-01] [8.76311115e-01 1.75469177e-01 1.87556564e-01]] cellpar = Cell([[8.705628335303258, -1.071995943935675e-35, 0.0], [2.3559785796674195e-35, 9.849203934355476, 0.0], [0.0, 0.0, 8.023369432209956]]) forces = [[ 5.36185782e-09 -3.86892071e-10 0.00000000e+00] [-5.36185782e-09 3.86892071e-10 0.00000000e+00] [-5.36185782e-09 -3.86892071e-10 0.00000000e+00] [ 5.36185782e-09 3.86892071e-10 0.00000000e+00] [ 6.04831528e-09 -5.69403742e-09 0.00000000e+00] [-6.04831528e-09 5.69403742e-09 0.00000000e+00] [-6.04831528e-09 -5.69403742e-09 0.00000000e+00] [ 6.04831528e-09 5.69403742e-09 0.00000000e+00] [ 6.78160539e-09 -3.14633506e-09 -1.97998236e-10] [-6.78160539e-09 3.14633506e-09 -1.97998236e-10] [-6.78160539e-09 -3.14633506e-09 1.97998236e-10] [ 6.78160539e-09 3.14633506e-09 1.97998236e-10] [-6.78160539e-09 3.14633506e-09 1.97998236e-10] [ 6.78160539e-09 -3.14633506e-09 1.97998236e-10] [ 6.78160539e-09 3.14633506e-09 -1.97998236e-10] [-6.78160539e-09 -3.14633506e-09 -1.97998236e-10] [ 3.45121902e-09 2.17059652e-09 8.62119311e-09] [-3.45121902e-09 -2.17059652e-09 8.62119311e-09] [-3.45121902e-09 2.17059652e-09 -8.62119311e-09] [ 3.45121902e-09 -2.17059652e-09 -8.62119311e-09] [-3.45121902e-09 -2.17059652e-09 -8.62119311e-09] [ 3.45121902e-09 2.17059652e-09 -8.62119311e-09] [ 3.45121902e-09 -2.17059652e-09 8.62119311e-09] [-3.45121902e-09 2.17059652e-09 8.62119311e-09] [-5.78893215e-09 -2.80988046e-09 -4.73737849e-09] [ 5.78893215e-09 2.80988046e-09 -4.73737849e-09] [ 5.78893215e-09 -2.80988046e-09 4.73737849e-09] [-5.78893215e-09 2.80988046e-09 4.73737849e-09] [ 5.78893215e-09 2.80988046e-09 4.73737849e-09] [-5.78893215e-09 -2.80988046e-09 4.73737849e-09] [-5.78893215e-09 2.80988046e-09 -4.73737849e-09] [ 5.78893215e-09 -2.80988046e-09 -4.73737849e-09] [ 3.31879715e-09 -1.89698416e-09 -1.80008301e-09] [-3.31879715e-09 1.89698416e-09 -1.80008301e-09] [-3.31879715e-09 -1.89698416e-09 1.80008301e-09] [ 3.31879715e-09 1.89698416e-09 1.80008301e-09] [-3.31879715e-09 1.89698416e-09 1.80008301e-09] [ 3.31879715e-09 -1.89698416e-09 1.80008301e-09] [ 3.31879715e-09 1.89698416e-09 -1.80008301e-09] [-3.31879715e-09 -1.89698416e-09 -1.80008301e-09] [-6.02254437e-09 -1.02117529e-09 -1.11959378e-09] [ 6.02254437e-09 1.02117529e-09 -1.11959378e-09] [ 6.02254437e-09 -1.02117529e-09 1.11959378e-09] [-6.02254437e-09 1.02117529e-09 1.11959378e-09] [ 6.02254437e-09 1.02117529e-09 1.11959378e-09] [-6.02254437e-09 -1.02117529e-09 1.11959378e-09] [-6.02254437e-09 1.02117529e-09 -1.11959378e-09] [ 6.02254437e-09 -1.02117529e-09 -1.11959378e-09]] stress = [5.63647599e-10 3.90350372e-10 4.68473410e-10 0.00000000e+00 0.00000000e+00 2.94407697e-31] energy per atom = -6.46955479929159 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0