element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_125_ijlm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3665', '0.35354385', '0.8757753', '0.93750359', '0.49806266', '0.40337147', '0.86804411', '0.64494387', '0.52187962', '0.26016419'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.6257753 0.6257753 0. ] [0.68750359 0.68750359 0.5 ] [0.24806266 0. 0.5 ] [0.65337147 0.15337147 0.86804411] [0.39494387 0.27187962 0.26016419]] spacegroup = 125 cell = [[12.3665, 0, 0], [0, 12.3665, 0], [0, 0, 4.3721]] ========================================= Step Time Energy fmax BFGS: 0 16:10:53 -63.304618 1.182633 BFGS: 1 16:10:53 -63.571608 1.042379 BFGS: 2 16:10:53 -64.085399 0.629785 BFGS: 3 16:10:53 -64.295578 0.303859 BFGS: 4 16:10:54 -64.346027 0.300554 BFGS: 5 16:10:54 -64.406782 0.213216 BFGS: 6 16:10:54 -64.429070 0.234242 BFGS: 7 16:10:54 -64.440687 0.234512 BFGS: 8 16:10:55 -64.452019 0.225962 BFGS: 9 16:10:55 -64.464122 0.213770 BFGS: 10 16:10:55 -64.475750 0.203661 BFGS: 11 16:10:55 -64.488628 0.196527 BFGS: 12 16:10:56 -64.507162 0.220023 BFGS: 13 16:10:56 -64.527094 0.207772 BFGS: 14 16:10:56 -64.546268 0.182319 BFGS: 15 16:10:56 -64.562594 0.179748 BFGS: 16 16:10:57 -64.574254 0.177557 BFGS: 17 16:10:57 -64.581164 0.175901 BFGS: 18 16:10:57 -64.592505 0.172094 BFGS: 19 16:10:57 -64.604484 0.167370 BFGS: 20 16:10:57 -64.616971 0.169455 BFGS: 21 16:10:58 -64.629621 0.176369 BFGS: 22 16:10:58 -64.642237 0.177362 BFGS: 23 16:10:58 -64.654792 0.175126 BFGS: 24 16:10:58 -64.667327 0.171102 BFGS: 25 16:10:59 -64.679834 0.166153 BFGS: 26 16:10:59 -64.692306 0.161010 BFGS: 27 16:10:59 -64.704779 0.165646 BFGS: 28 16:11:00 -64.717227 0.171027 BFGS: 29 16:11:00 -64.729604 0.174936 BFGS: 30 16:11:00 -64.741877 0.177540 BFGS: 31 16:11:00 -64.754012 0.179004 BFGS: 32 16:11:01 -64.765977 0.179539 BFGS: 33 16:11:01 -64.777840 0.179203 BFGS: 34 16:11:01 -64.789531 0.178130 BFGS: 35 16:11:01 -64.801062 0.176330 BFGS: 36 16:11:01 -64.812369 0.173906 BFGS: 37 16:11:02 -64.823405 0.170970 BFGS: 38 16:11:02 -64.834137 0.167621 BFGS: 39 16:11:02 -64.844545 0.163949 BFGS: 40 16:11:02 -64.854619 0.160035 BFGS: 41 16:11:02 -64.864350 0.155951 BFGS: 42 16:11:03 -64.873736 0.151763 BFGS: 43 16:11:03 -64.882778 0.147530 BFGS: 44 16:11:03 -64.891479 0.143305 BFGS: 45 16:11:03 -64.899846 0.139134 BFGS: 46 16:11:03 -64.907889 0.135060 BFGS: 47 16:11:04 -64.915618 0.131120 BFGS: 48 16:11:04 -64.923046 0.127346 BFGS: 49 16:11:04 -64.930194 0.123767 BFGS: 50 16:11:04 -64.937060 0.120464 BFGS: 51 16:11:05 -64.943666 0.117467 BFGS: 52 16:11:05 -64.950041 0.114784 BFGS: 53 16:11:05 -64.956210 0.112421 BFGS: 54 16:11:05 -64.962199 0.110380 BFGS: 55 16:11:05 -64.968030 0.108661 BFGS: 56 16:11:06 -64.973726 0.107261 BFGS: 57 16:11:06 -64.979310 0.106173 BFGS: 58 16:11:06 -64.984797 0.105468 BFGS: 59 16:11:06 -64.990215 0.104956 BFGS: 60 16:11:06 -64.995579 0.104646 BFGS: 61 16:11:06 -65.000904 0.104546 BFGS: 62 16:11:06 -65.006245 0.104557 BFGS: 63 16:11:07 -65.011631 0.104606 BFGS: 64 16:11:07 -65.017073 0.104666 BFGS: 65 16:11:07 -65.022576 0.104715 BFGS: 66 16:11:07 -65.028147 0.104740 BFGS: 67 16:11:07 -65.033790 0.104731 BFGS: 68 16:11:07 -65.039509 0.104684 BFGS: 69 16:11:08 -65.045307 0.104601 BFGS: 70 16:11:08 -65.051200 0.104529 BFGS: 71 16:11:08 -65.057220 0.104327 BFGS: 72 16:11:08 -65.063359 0.103975 BFGS: 73 16:11:08 -65.069611 0.103552 BFGS: 74 16:11:08 -65.075973 0.103077 BFGS: 75 16:11:09 -65.082444 0.102563 BFGS: 76 16:11:09 -65.089023 0.102023 BFGS: 77 16:11:09 -65.095710 0.101467 BFGS: 78 16:11:09 -65.102503 0.100907 BFGS: 79 16:11:09 -65.109402 0.100349 BFGS: 80 16:11:10 -65.116408 0.099802 BFGS: 81 16:11:10 -65.123520 0.099272 BFGS: 82 16:11:10 -65.130739 0.098764 BFGS: 83 16:11:10 -65.138064 0.098284 BFGS: 84 16:11:10 -65.145497 0.097835 BFGS: 85 16:11:10 -65.153037 0.099023 BFGS: 86 16:11:11 -65.160685 0.100355 BFGS: 87 16:11:11 -65.168441 0.101709 BFGS: 88 16:11:11 -65.176306 0.103082 BFGS: 89 16:11:11 -65.184280 0.104473 BFGS: 90 16:11:11 -65.192365 0.105881 BFGS: 91 16:11:11 -65.200560 0.107305 BFGS: 92 16:11:11 -65.208866 0.108745 BFGS: 93 16:11:12 -65.217285 0.110199 BFGS: 94 16:11:12 -65.225816 0.111666 BFGS: 95 16:11:12 -65.234461 0.113146 BFGS: 96 16:11:12 -65.243220 0.114638 BFGS: 97 16:11:12 -65.252094 0.116133 BFGS: 98 16:11:12 -65.261071 0.117416 BFGS: 99 16:11:12 -65.270125 0.118691 BFGS: 100 16:11:12 -65.279264 0.119965 BFGS: 101 16:11:13 -65.288479 0.121016 BFGS: 102 16:11:13 -65.297730 0.122035 BFGS: 103 16:11:13 -65.307020 0.123063 BFGS: 104 16:11:13 -65.316355 0.124100 BFGS: 105 16:11:13 -65.325735 0.125037 BFGS: 106 16:11:13 -65.335139 0.125832 BFGS: 107 16:11:14 -65.344564 0.126644 BFGS: 108 16:11:14 -65.354016 0.127479 BFGS: 109 16:11:14 -65.363503 0.128341 BFGS: 110 16:11:14 -65.373033 0.129232 BFGS: 111 16:11:14 -65.382619 0.130378 BFGS: 112 16:11:14 -65.392279 0.131618 BFGS: 113 16:11:14 -65.402024 0.132887 BFGS: 114 16:11:15 -65.411863 0.134186 BFGS: 115 16:11:15 -65.421805 0.135520 BFGS: 116 16:11:15 -65.431861 0.136794 BFGS: 117 16:11:15 -65.442037 0.137952 BFGS: 118 16:11:15 -65.452345 0.139174 BFGS: 119 16:11:15 -65.462803 0.140455 BFGS: 120 16:11:16 -65.473430 0.141799 BFGS: 121 16:11:16 -65.484250 0.143211 BFGS: 122 16:11:16 -65.495287 0.144700 BFGS: 123 16:11:16 -65.506574 0.146273 BFGS: 124 16:11:16 -65.518145 0.147938 BFGS: 125 16:11:16 -65.530041 0.149707 BFGS: 126 16:11:17 -65.542308 0.151589 BFGS: 127 16:11:17 -65.555000 0.153596 BFGS: 128 16:11:17 -65.568178 0.155738 BFGS: 129 16:11:17 -65.581912 0.158029 BFGS: 130 16:11:17 -65.596280 0.160478 BFGS: 131 16:11:18 -65.611369 0.163096 BFGS: 132 16:11:18 -65.627277 0.165889 BFGS: 133 16:11:18 -65.644105 0.168863 BFGS: 134 16:11:18 -65.661960 0.172016 BFGS: 135 16:11:18 -65.680947 0.175340 BFGS: 136 16:11:19 -65.701159 0.178817 BFGS: 137 16:11:19 -65.722669 0.182421 BFGS: 138 16:11:19 -65.745515 0.186110 BFGS: 139 16:11:19 -65.769684 0.189832 BFGS: 140 16:11:19 -65.795096 0.193527 BFGS: 141 16:11:19 -65.821605 0.197126 BFGS: 142 16:11:20 -65.848980 0.200539 BFGS: 143 16:11:20 -65.876909 0.203652 BFGS: 144 16:11:20 -65.904926 0.205725 BFGS: 145 16:11:20 -65.932551 0.207258 BFGS: 146 16:11:20 -65.959540 0.208402 BFGS: 147 16:11:20 -65.985670 0.209148 BFGS: 148 16:11:21 -66.010735 0.209497 BFGS: 149 16:11:21 -66.034538 0.209451 BFGS: 150 16:11:21 -66.056907 0.209018 BFGS: 151 16:11:21 -66.077688 0.208207 BFGS: 152 16:11:21 -66.096755 0.207032 BFGS: 153 16:11:21 -66.114008 0.205508 BFGS: 154 16:11:22 -66.129408 0.203928 BFGS: 155 16:11:22 -66.142997 0.202219 BFGS: 156 16:11:22 -66.154846 0.200291 BFGS: 157 16:11:22 -66.165031 0.198113 BFGS: 158 16:11:22 -66.173654 0.195711 BFGS: 159 16:11:22 -66.180887 0.193119 BFGS: 160 16:11:23 -66.186948 0.190389 BFGS: 161 16:11:23 -66.192113 0.187555 BFGS: 162 16:11:23 -66.196720 0.184646 BFGS: 163 16:11:23 -66.201141 0.181688 BFGS: 164 16:11:23 -66.205721 0.178701 BFGS: 165 16:11:24 -66.210713 0.175700 BFGS: 166 16:11:24 -66.216266 0.172697 BFGS: 167 16:11:24 -66.222450 0.169696 BFGS: 168 16:11:24 -66.229279 0.166702 BFGS: 169 16:11:24 -66.236739 0.163718 BFGS: 170 16:11:24 -66.244796 0.160748 BFGS: 171 16:11:25 -66.253403 0.157792 BFGS: 172 16:11:25 -66.262503 0.154852 BFGS: 173 16:11:25 -66.272029 0.151931 BFGS: 174 16:11:25 -66.281905 0.149029 BFGS: 175 16:11:25 -66.292047 0.146148 BFGS: 176 16:11:26 -66.302361 0.143289 BFGS: 177 16:11:26 -66.312750 0.147955 BFGS: 178 16:11:26 -66.323111 0.155742 BFGS: 179 16:11:26 -66.333340 0.163117 BFGS: 180 16:11:26 -66.343334 0.170010 BFGS: 181 16:11:26 -66.352996 0.176335 BFGS: 182 16:11:27 -66.362238 0.181991 BFGS: 183 16:11:27 -66.370992 0.186851 BFGS: 184 16:11:27 -66.379214 0.190744 BFGS: 185 16:11:27 -66.386839 0.193421 BFGS: 186 16:11:27 -66.394111 0.194261 BFGS: 187 16:11:27 -66.401359 0.192388 BFGS: 188 16:11:28 -66.408032 0.187252 BFGS: 189 16:11:28 -66.415278 0.179363 BFGS: 190 16:11:28 -66.423908 0.169241 BFGS: 191 16:11:28 -66.434092 0.156925 BFGS: 192 16:11:28 -66.445723 0.141603 BFGS: 193 16:11:29 -66.458517 0.130810 BFGS: 194 16:11:29 -66.471954 0.134826 BFGS: 195 16:11:29 -66.485130 0.137874 BFGS: 196 16:11:29 -66.495926 0.137192 BFGS: 197 16:11:29 -66.500668 0.132274 BFGS: 198 16:11:30 -66.505846 0.125973 BFGS: 199 16:11:30 -66.510063 0.120238 BFGS: 200 16:11:30 -66.513959 0.114935 BFGS: 201 16:11:30 -66.517805 0.109954 BFGS: 202 16:11:30 -66.521719 0.105229 BFGS: 203 16:11:30 -66.525746 0.108934 BFGS: 204 16:11:31 -66.529899 0.112178 BFGS: 205 16:11:31 -66.534171 0.114425 BFGS: 206 16:11:31 -66.538546 0.115805 BFGS: 207 16:11:31 -66.543001 0.116411 BFGS: 208 16:11:31 -66.547514 0.116323 BFGS: 209 16:11:32 -66.552060 0.115603 BFGS: 210 16:11:32 -66.556614 0.114308 BFGS: 211 16:11:32 -66.561150 0.112485 BFGS: 212 16:11:32 -66.565642 0.110177 BFGS: 213 16:11:32 -66.570063 0.107422 BFGS: 214 16:11:33 -66.574387 0.104258 BFGS: 215 16:11:33 -66.578587 0.100717 BFGS: 216 16:11:33 -66.582639 0.096835 BFGS: 217 16:11:33 -66.586517 0.092647 BFGS: 218 16:11:33 -66.590195 0.088189 BFGS: 219 16:11:34 -66.593650 0.083502 BFGS: 220 16:11:34 -66.596857 0.078636 BFGS: 221 16:11:34 -66.599794 0.073648 BFGS: 222 16:11:34 -66.602439 0.068615 BFGS: 223 16:11:34 -66.604769 0.063638 BFGS: 224 16:11:34 -66.606763 0.058856 BFGS: 225 16:11:35 -66.608402 0.055453 BFGS: 226 16:11:35 -66.609667 0.058321 BFGS: 227 16:11:35 -66.610544 0.061238 BFGS: 228 16:11:35 -66.611034 0.066603 BFGS: 229 16:11:35 -66.611198 0.068950 BFGS: 230 16:11:36 -66.611516 0.075069 BFGS: 231 16:11:36 -66.611692 0.077457 BFGS: 232 16:11:36 -66.611926 0.079299 BFGS: 233 16:11:36 -66.612030 0.078673 BFGS: 234 16:11:36 -66.612156 0.077293 BFGS: 235 16:11:37 -66.612396 0.075329 BFGS: 236 16:11:37 -66.613008 0.072175 BFGS: 237 16:11:37 -66.614145 0.068853 BFGS: 238 16:11:37 -66.616170 0.065333 BFGS: 239 16:11:37 -66.619646 0.061313 BFGS: 240 16:11:38 -66.625638 0.056198 BFGS: 241 16:11:38 -66.631625 0.053223 BFGS: 242 16:11:38 -66.637612 0.051280 BFGS: 243 16:11:38 -66.643653 0.049223 BFGS: 244 16:11:38 -66.649749 0.054139 BFGS: 245 16:11:39 -66.655905 0.058266 BFGS: 246 16:11:39 -66.662057 0.060955 BFGS: 247 16:11:39 -66.668163 0.062493 BFGS: 248 16:11:39 -66.674176 0.063025 BFGS: 249 16:11:39 -66.680052 0.062697 BFGS: 250 16:11:40 -66.685752 0.061606 BFGS: 251 16:11:40 -66.691234 0.059837 BFGS: 252 16:11:40 -66.696301 0.057529 BFGS: 253 16:11:40 -66.700859 0.054823 BFGS: 254 16:11:40 -66.704954 0.051787 BFGS: 255 16:11:41 -66.708621 0.048473 BFGS: 256 16:11:41 -66.711888 0.044909 BFGS: 257 16:11:41 -66.714780 0.041165 BFGS: 258 16:11:41 -66.717317 0.037243 BFGS: 259 16:11:41 -66.719515 0.033181 BFGS: 260 16:11:41 -66.721386 0.028982 BFGS: 261 16:11:42 -66.722942 0.024669 BFGS: 262 16:11:42 -66.724195 0.020241 BFGS: 263 16:11:42 -66.725155 0.015708 BFGS: 264 16:11:42 -66.725831 0.011060 BFGS: 265 16:11:42 -66.726233 0.006287 BFGS: 266 16:11:43 -66.726375 0.001343 BFGS: 267 16:11:43 -66.726380 0.000879 BFGS: 268 16:11:43 -66.726386 0.000179 BFGS: 269 16:11:43 -66.726386 0.000088 BFGS: 270 16:11:43 -66.726386 0.000060 BFGS: 271 16:11:44 -66.726386 0.000032 BFGS: 272 16:11:44 -66.726386 0.000016 BFGS: 273 16:11:44 -66.726386 0.000009 BFGS: 274 16:11:44 -66.726386 0.000005 BFGS: 275 16:11:44 -66.726386 0.000002 BFGS: 276 16:11:44 -66.726386 0.000001 BFGS: 277 16:11:45 -66.726386 0.000000 BFGS: 278 16:11:45 -66.726386 0.000000 BFGS: 279 16:11:45 -66.726386 0.000000 BFGS: 280 16:11:45 -66.726386 0.000000 BFGS: 281 16:11:45 -66.726386 0.000000 Minimization converged after 281 steps. Maximum force component: 3.609172994159273e-09 eV/Angstrom Maximum stress component: 6.622213399630109e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.48782597e-01 6.48782597e-01 3.57842613e-34] [3.51217403e-01 3.51217403e-01 3.75734744e-34] [3.51217403e-01 6.48782597e-01 3.57842613e-35] [6.48782597e-01 3.51217403e-01 0.00000000e+00] [8.51217403e-01 8.51217403e-01 0.00000000e+00] [1.48782597e-01 1.48782597e-01 0.00000000e+00] [1.48782597e-01 8.51217403e-01 0.00000000e+00] [8.51217403e-01 1.48782597e-01 0.00000000e+00] [6.48976209e-01 6.48976209e-01 5.00000000e-01] [3.51023791e-01 3.51023791e-01 5.00000000e-01] [3.51023791e-01 6.48976209e-01 5.00000000e-01] [6.48976209e-01 3.51023791e-01 5.00000000e-01] [8.51023791e-01 8.51023791e-01 5.00000000e-01] [1.48976209e-01 1.48976209e-01 5.00000000e-01] [1.48976209e-01 8.51023791e-01 5.00000000e-01] [8.51023791e-01 1.48976209e-01 5.00000000e-01] [2.72557685e-01 1.47144210e-32 5.00000000e-01] [7.27442315e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.72557685e-01 5.00000000e-01] [0.00000000e+00 7.27442315e-01 5.00000000e-01] [2.27442315e-01 5.00000000e-01 5.00000000e-01] [7.72557685e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.27442315e-01 5.00000000e-01] [5.00000000e-01 7.72557685e-01 5.00000000e-01] [6.68774912e-01 1.68774912e-01 6.93754481e-01] [3.31225088e-01 8.31225088e-01 6.93754481e-01] [8.31225088e-01 6.68774912e-01 6.93754481e-01] [1.68774912e-01 3.31225088e-01 6.93754481e-01] [3.31225088e-01 1.68774912e-01 3.06245519e-01] [6.68774912e-01 8.31225088e-01 3.06245519e-01] [1.68774912e-01 6.68774912e-01 3.06245519e-01] [8.31225088e-01 3.31225088e-01 3.06245519e-01] [3.99590839e-01 2.59759294e-01 3.70558534e-01] [6.00409161e-01 7.40240706e-01 3.70558534e-01] [7.40240706e-01 3.99590839e-01 3.70558534e-01] [2.59759294e-01 6.00409161e-01 3.70558534e-01] [6.00409161e-01 2.59759294e-01 6.29441466e-01] [3.99590839e-01 7.40240706e-01 6.29441466e-01] [2.59759294e-01 3.99590839e-01 6.29441466e-01] [7.40240706e-01 6.00409161e-01 6.29441466e-01] [1.00409161e-01 2.40240706e-01 6.29441466e-01] [8.99590839e-01 7.59759294e-01 6.29441466e-01] [7.59759294e-01 1.00409161e-01 6.29441466e-01] [2.40240706e-01 8.99590839e-01 6.29441466e-01] [8.99590839e-01 2.40240706e-01 3.70558534e-01] [1.00409161e-01 7.59759294e-01 3.70558534e-01] [2.40240706e-01 1.00409161e-01 3.70558534e-01] [7.59759294e-01 8.99590839e-01 3.70558534e-01]] cellpar = Cell([[13.35377059864912, -3.7318300021870536e-36, 1.9134255500663237e-38], [2.140795883215635e-37, 13.353770598649083, 2.439446696675841e-18], [-1.1101917437110898e-37, 7.69293843163173e-19, 5.382058686390426]]) forces = [[ 1.42368643e-10 1.42368643e-10 2.59413502e-29] [-1.42368643e-10 -1.42368643e-10 -2.60242739e-29] [-1.42368643e-10 1.42368643e-10 2.58750112e-29] [ 1.42368643e-10 -1.42368643e-10 -2.58086722e-29] [-1.42368643e-10 -1.42368643e-10 -2.60740282e-29] [ 1.42368643e-10 1.42368643e-10 2.58750112e-29] [ 1.42368643e-10 -1.42368643e-10 -2.61071977e-29] [-1.42368643e-10 1.42368643e-10 2.61403672e-29] [ 7.27878777e-10 7.27878777e-10 1.31906375e-28] [-7.27878777e-10 -7.27878777e-10 -1.33763866e-28] [-7.27878777e-10 7.27878777e-10 1.33233155e-28] [ 7.27878777e-10 -7.27878777e-10 -1.34029222e-28] [-7.27878777e-10 -7.27878777e-10 -1.32702443e-28] [ 7.27878777e-10 7.27878777e-10 1.33498511e-28] [ 7.27878777e-10 -7.27878777e-10 -1.32702443e-28] [-7.27878777e-10 7.27878777e-10 1.33763866e-28] [ 8.68405020e-10 -6.58391723e-31 6.63389951e-31] [-8.68405020e-10 2.42721438e-46 2.65355980e-31] [ 3.29195861e-31 8.68405020e-10 1.58638921e-28] [-4.11494827e-32 -8.68405020e-10 -1.58373565e-28] [-8.68405020e-10 -4.93793792e-31 -5.30711961e-31] [ 8.68405020e-10 6.58391723e-31 -3.98033971e-31] [-1.39217450e-47 -8.68405020e-10 -1.58771599e-28] [-6.58391723e-31 8.68405020e-10 1.58373565e-28] [ 9.40511266e-10 9.40511266e-10 -1.89144102e-10] [-9.40511266e-10 -9.40511266e-10 -1.89144102e-10] [-9.40511266e-10 9.40511266e-10 -1.89144102e-10] [ 9.40511266e-10 -9.40511266e-10 -1.89144102e-10] [-9.40511266e-10 9.40511266e-10 1.89144102e-10] [ 9.40511266e-10 -9.40511266e-10 1.89144102e-10] [ 9.40511266e-10 9.40511266e-10 1.89144102e-10] [-9.40511266e-10 -9.40511266e-10 1.89144102e-10] [ 3.60917299e-09 -1.30338011e-09 -1.33589329e-09] [-3.60917299e-09 1.30338011e-09 -1.33589329e-09] [ 1.30338011e-09 3.60917299e-09 -1.33589329e-09] [-1.30338011e-09 -3.60917299e-09 -1.33589329e-09] [-3.60917299e-09 -1.30338011e-09 1.33589329e-09] [ 3.60917299e-09 1.30338011e-09 1.33589329e-09] [-1.30338011e-09 3.60917299e-09 1.33589329e-09] [ 1.30338011e-09 -3.60917299e-09 1.33589329e-09] [-3.60917299e-09 1.30338011e-09 1.33589329e-09] [ 3.60917299e-09 -1.30338011e-09 1.33589329e-09] [-1.30338011e-09 -3.60917299e-09 1.33589329e-09] [ 1.30338011e-09 3.60917299e-09 1.33589329e-09] [ 3.60917299e-09 1.30338011e-09 -1.33589329e-09] [-3.60917299e-09 -1.30338011e-09 -1.33589329e-09] [ 1.30338011e-09 -3.60917299e-09 -1.33589329e-09] [-1.30338011e-09 3.60917299e-09 -1.33589329e-09]] stress = [-6.62221340e-11 -6.62221340e-11 -4.12547458e-12 -1.25838925e-28 -1.35218308e-48 1.07541752e-64] energy per atom = -1.3901330467453896 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0