element(s): ['Rb'] AFLOW prototype label: A_oC52_20_a6c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', '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: ['16.3047', '0.66903408', '1.6328421', '0.10488746', '0.86109402', '0.73078471', '0.9934027', '0.12114209', '0.59332739', '0.93071311', '0.89356331', '0.47724685', '0.83043387', '0.39029415', '0.52206998', '0.853448', '0.13666906', '0.79439003', '0.79115743', '0.14658854', '0.23364616', '0.83421008'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] representative atom coordinates = [[0.10488746 0. 0. ] [0.36109402 0.23078471 0.9934027 ] [0.62114209 0.09332739 0.93071311] [0.39356331 0.97724685 0.83043387] [0.89029415 0.02206998 0.853448 ] [0.63666906 0.29439003 0.79115743] [0.64658854 0.73364616 0.83421008]] spacegroup = 20 cell = [[16.3047, 0, 0], [0, 10.9084, 0], [0, 0, 26.623]] ========================================= Step Time Energy fmax BFGS: 0 13:04:23 -36.168824 0.177305 BFGS: 1 13:04:23 -36.172112 0.177293 BFGS: 2 13:04:23 -36.223849 0.176299 BFGS: 3 13:04:24 -36.253067 0.174059 BFGS: 4 13:04:24 -36.263523 0.170777 BFGS: 5 13:04:24 -36.266039 0.169897 BFGS: 6 13:04:24 -36.280867 0.165284 BFGS: 7 13:04:24 -36.296332 0.160392 BFGS: 8 13:04:24 -36.311932 0.155166 BFGS: 9 13:04:24 -36.326801 0.149625 BFGS: 10 13:04:24 -36.340112 0.143757 BFGS: 11 13:04:24 -36.351283 0.137557 BFGS: 12 13:04:24 -36.360214 0.131047 BFGS: 13 13:04:25 -36.367475 0.124298 BFGS: 14 13:04:25 -36.374326 0.135655 BFGS: 15 13:04:25 -36.382092 0.137558 BFGS: 16 13:04:25 -36.391108 0.126464 BFGS: 17 13:04:25 -36.401315 0.108184 BFGS: 18 13:04:25 -36.412041 0.108212 BFGS: 19 13:04:25 -36.422093 0.108692 BFGS: 20 13:04:26 -36.430205 0.110124 BFGS: 21 13:04:26 -36.434849 0.111408 BFGS: 22 13:04:26 -36.443521 0.125444 BFGS: 23 13:04:26 -36.455602 0.138630 BFGS: 24 13:04:27 -36.467513 0.129918 BFGS: 25 13:04:27 -36.478253 0.121339 BFGS: 26 13:04:27 -36.487945 0.122352 BFGS: 27 13:04:27 -36.496525 0.123207 BFGS: 28 13:04:28 -36.503961 0.124021 BFGS: 29 13:04:28 -36.510375 0.124723 BFGS: 30 13:04:28 -36.515512 0.125753 BFGS: 31 13:04:29 -36.520034 0.126800 BFGS: 32 13:04:29 -36.524011 0.127901 BFGS: 33 13:04:29 -36.527639 0.129067 BFGS: 34 13:04:29 -36.531168 0.130300 BFGS: 35 13:04:29 -36.534842 0.131589 BFGS: 36 13:04:29 -36.538856 0.132923 BFGS: 37 13:04:30 -36.543337 0.134291 BFGS: 38 13:04:30 -36.548347 0.135681 BFGS: 39 13:04:30 -36.553909 0.137084 BFGS: 40 13:04:30 -36.560020 0.138492 BFGS: 41 13:04:30 -36.566659 0.139899 BFGS: 42 13:04:30 -36.573799 0.141300 BFGS: 43 13:04:30 -36.581409 0.142690 BFGS: 44 13:04:30 -36.589454 0.144065 BFGS: 45 13:04:31 -36.597899 0.145423 BFGS: 46 13:04:31 -36.606712 0.146590 BFGS: 47 13:04:31 -36.615601 0.147694 BFGS: 48 13:04:31 -36.624363 0.149175 BFGS: 49 13:04:31 -36.633686 0.150552 BFGS: 50 13:04:31 -36.643371 0.151862 BFGS: 51 13:04:32 -36.653323 0.153127 BFGS: 52 13:04:32 -36.663488 0.154359 BFGS: 53 13:04:32 -36.673827 0.155564 BFGS: 54 13:04:32 -36.684314 0.156748 BFGS: 55 13:04:32 -36.694928 0.157913 BFGS: 56 13:04:32 -36.705653 0.159063 BFGS: 57 13:04:32 -36.716476 0.160201 BFGS: 58 13:04:32 -36.727389 0.161330 BFGS: 59 13:04:32 -36.738386 0.162454 BFGS: 60 13:04:32 -36.749463 0.163574 BFGS: 61 13:04:33 -36.760620 0.164695 BFGS: 62 13:04:33 -36.771822 0.166220 BFGS: 63 13:04:33 -36.783045 0.170677 BFGS: 64 13:04:33 -36.794297 0.175071 BFGS: 65 13:04:33 -36.805586 0.179426 BFGS: 66 13:04:33 -36.816958 0.185124 BFGS: 67 13:04:33 -36.828284 0.189263 BFGS: 68 13:04:33 -36.839664 0.193395 BFGS: 69 13:04:33 -36.851133 0.197507 BFGS: 70 13:04:34 -36.862694 0.201597 BFGS: 71 13:04:34 -36.874348 0.205664 BFGS: 72 13:04:34 -36.886177 0.209711 BFGS: 73 13:04:34 -36.897720 0.213601 BFGS: 74 13:04:34 -36.909679 0.217594 BFGS: 75 13:04:34 -36.921752 0.221580 BFGS: 76 13:04:34 -36.933940 0.225555 BFGS: 77 13:04:35 -36.946244 0.229519 BFGS: 78 13:04:35 -36.958667 0.233474 BFGS: 79 13:04:35 -36.971210 0.237418 BFGS: 80 13:04:35 -36.983875 0.241353 BFGS: 81 13:04:35 -36.996665 0.245277 BFGS: 82 13:04:35 -37.009581 0.249191 BFGS: 83 13:04:35 -37.022628 0.253091 BFGS: 84 13:04:35 -37.035806 0.256975 BFGS: 85 13:04:35 -37.049119 0.260840 BFGS: 86 13:04:35 -37.062569 0.264682 BFGS: 87 13:04:35 -37.076161 0.268495 BFGS: 88 13:04:36 -37.089898 0.272275 BFGS: 89 13:04:36 -37.103815 0.276015 BFGS: 90 13:04:36 -37.117907 0.279788 BFGS: 91 13:04:36 -37.132222 0.283489 BFGS: 92 13:04:36 -37.146632 0.287121 BFGS: 93 13:04:36 -37.161186 0.290689 BFGS: 94 13:04:36 -37.175986 0.294476 BFGS: 95 13:04:36 -37.189516 0.297891 BFGS: 96 13:04:36 -37.205370 0.301382 BFGS: 97 13:04:36 -37.219719 0.304692 BFGS: 98 13:04:36 -37.234963 0.307941 BFGS: 99 13:04:37 -37.250079 0.311070 BFGS: 100 13:04:37 -37.265512 0.314082 BFGS: 101 13:04:37 -37.281089 0.316962 BFGS: 102 13:04:37 -37.296894 0.319699 BFGS: 103 13:04:37 -37.312903 0.322280 BFGS: 104 13:04:37 -37.329141 0.324693 BFGS: 105 13:04:37 -37.345610 0.326925 BFGS: 106 13:04:37 -37.362326 0.328963 BFGS: 107 13:04:37 -37.379300 0.330794 BFGS: 108 13:04:37 -37.396547 0.332405 BFGS: 109 13:04:37 -37.414239 0.333771 BFGS: 110 13:04:38 -37.430649 0.335024 BFGS: 111 13:04:38 -37.449057 0.335848 BFGS: 112 13:04:38 -37.467400 0.336471 BFGS: 113 13:04:38 -37.486318 0.336786 BFGS: 114 13:04:38 -37.505612 0.336805 BFGS: 115 13:04:38 -37.525394 0.336502 BFGS: 116 13:04:38 -37.545672 0.335866 BFGS: 117 13:04:38 -37.566504 0.334880 BFGS: 118 13:04:38 -37.587938 0.333534 BFGS: 119 13:04:38 -37.610033 0.335523 BFGS: 120 13:04:38 -37.632854 0.340786 BFGS: 121 13:04:39 -37.656474 0.345794 BFGS: 122 13:04:39 -37.680969 0.350486 BFGS: 123 13:04:39 -37.706424 0.354793 BFGS: 124 13:04:39 -37.732961 0.358769 BFGS: 125 13:04:39 -37.761165 0.362359 BFGS: 126 13:04:39 -37.789478 0.364917 BFGS: 127 13:04:39 -37.819726 0.366904 BFGS: 128 13:04:39 -37.851129 0.367971 BFGS: 129 13:04:39 -37.884197 0.368110 BFGS: 130 13:04:39 -37.918796 0.367161 BFGS: 131 13:04:39 -37.955099 0.365020 BFGS: 132 13:04:40 -37.993105 0.361559 BFGS: 133 13:04:40 -38.032886 0.356656 BFGS: 134 13:04:40 -38.074044 0.350321 BFGS: 135 13:04:40 -38.117097 0.342324 BFGS: 136 13:04:40 -38.162023 0.332498 BFGS: 137 13:04:40 -38.208802 0.320726 BFGS: 138 13:04:40 -38.257294 0.306905 BFGS: 139 13:04:40 -38.307404 0.290931 BFGS: 140 13:04:40 -38.358981 0.272704 BFGS: 141 13:04:40 -38.411883 0.252124 BFGS: 142 13:04:40 -38.465943 0.229104 BFGS: 143 13:04:40 -38.521100 0.221941 BFGS: 144 13:04:41 -38.576702 0.212732 BFGS: 145 13:04:41 -38.632918 0.200800 BFGS: 146 13:04:41 -38.687217 0.185842 BFGS: 147 13:04:41 -38.744132 0.182433 BFGS: 148 13:04:41 -38.800132 0.180662 BFGS: 149 13:04:41 -38.852624 0.173596 BFGS: 150 13:04:41 -38.888882 0.176493 BFGS: 151 13:04:41 -38.921416 0.188263 BFGS: 152 13:04:41 -38.950393 0.182818 BFGS: 153 13:04:41 -38.977453 0.164529 BFGS: 154 13:04:41 -39.002370 0.168500 BFGS: 155 13:04:41 -39.028570 0.167257 BFGS: 156 13:04:41 -39.056263 0.153449 BFGS: 157 13:04:42 -39.083210 0.135941 BFGS: 158 13:04:42 -39.106851 0.120388 BFGS: 159 13:04:42 -39.127395 0.107680 BFGS: 160 13:04:42 -39.145691 0.101669 BFGS: 161 13:04:42 -39.162777 0.107877 BFGS: 162 13:04:42 -39.177677 0.111841 BFGS: 163 13:04:42 -39.190779 0.114353 BFGS: 164 13:04:42 -39.202499 0.115768 BFGS: 165 13:04:42 -39.212596 0.116088 BFGS: 166 13:04:42 -39.221393 0.115390 BFGS: 167 13:04:42 -39.228895 0.113536 BFGS: 168 13:04:42 -39.235519 0.110303 BFGS: 169 13:04:43 -39.241616 0.105255 BFGS: 170 13:04:43 -39.248071 0.104072 BFGS: 171 13:04:43 -39.255931 0.105862 BFGS: 172 13:04:43 -39.267298 0.108455 BFGS: 173 13:04:43 -39.283093 0.106787 BFGS: 174 13:04:43 -39.304503 0.103707 BFGS: 175 13:04:43 -39.321387 0.095689 BFGS: 176 13:04:43 -39.332711 0.091488 BFGS: 177 13:04:43 -39.341587 0.083135 BFGS: 178 13:04:43 -39.346024 0.085448 BFGS: 179 13:04:43 -39.351344 0.086434 BFGS: 180 13:04:43 -39.358471 0.081987 BFGS: 181 13:04:43 -39.374377 0.069856 BFGS: 182 13:04:44 -39.394022 0.077672 BFGS: 183 13:04:44 -39.416550 0.081262 BFGS: 184 13:04:44 -39.434176 0.076225 BFGS: 185 13:04:44 -39.446296 0.078645 BFGS: 186 13:04:44 -39.453424 0.083475 BFGS: 187 13:04:44 -39.456328 0.082418 BFGS: 188 13:04:44 -39.461958 0.076256 BFGS: 189 13:04:44 -39.469014 0.065452 BFGS: 190 13:04:44 -39.479233 0.074981 BFGS: 191 13:04:44 -39.490705 0.073574 BFGS: 192 13:04:44 -39.500474 0.050874 BFGS: 193 13:04:44 -39.505640 0.060144 BFGS: 194 13:04:44 -39.507805 0.059672 BFGS: 195 13:04:45 -39.509380 0.055670 BFGS: 196 13:04:45 -39.511618 0.049004 BFGS: 197 13:04:45 -39.515164 0.041527 BFGS: 198 13:04:45 -39.520047 0.039064 BFGS: 199 13:04:45 -39.524400 0.038596 BFGS: 200 13:04:45 -39.526484 0.030708 BFGS: 201 13:04:45 -39.527111 0.022603 BFGS: 202 13:04:45 -39.527415 0.023082 BFGS: 203 13:04:45 -39.527771 0.022820 BFGS: 204 13:04:45 -39.528290 0.019620 BFGS: 205 13:04:45 -39.529133 0.017281 BFGS: 206 13:04:45 -39.530366 0.015571 BFGS: 207 13:04:45 -39.531622 0.015140 BFGS: 208 13:04:46 -39.532288 0.013708 BFGS: 209 13:04:46 -39.532470 0.013789 BFGS: 210 13:04:46 -39.532541 0.013862 BFGS: 211 13:04:46 -39.532657 0.013760 BFGS: 212 13:04:46 -39.532913 0.013343 BFGS: 213 13:04:46 -39.533442 0.015147 BFGS: 214 13:04:46 -39.534302 0.016541 BFGS: 215 13:04:46 -39.535177 0.012980 BFGS: 216 13:04:46 -39.535641 0.015500 BFGS: 217 13:04:46 -39.535811 0.016254 BFGS: 218 13:04:46 -39.535957 0.016403 BFGS: 219 13:04:46 -39.536298 0.016324 BFGS: 220 13:04:47 -39.537030 0.018928 BFGS: 221 13:04:47 -39.538520 0.022771 BFGS: 222 13:04:47 -39.540246 0.018750 BFGS: 223 13:04:47 -39.541463 0.012098 BFGS: 224 13:04:47 -39.541846 0.010899 BFGS: 225 13:04:47 -39.541926 0.010433 BFGS: 226 13:04:47 -39.542043 0.009756 BFGS: 227 13:04:47 -39.542296 0.008783 BFGS: 228 13:04:47 -39.542796 0.007889 BFGS: 229 13:04:47 -39.543486 0.009054 BFGS: 230 13:04:47 -39.543991 0.010368 BFGS: 231 13:04:47 -39.544141 0.010123 BFGS: 232 13:04:47 -39.544164 0.009375 BFGS: 233 13:04:48 -39.544177 0.008738 BFGS: 234 13:04:48 -39.544213 0.007605 BFGS: 235 13:04:48 -39.544283 0.006504 BFGS: 236 13:04:48 -39.544402 0.005368 BFGS: 237 13:04:48 -39.544520 0.005303 BFGS: 238 13:04:48 -39.544582 0.005657 BFGS: 239 13:04:48 -39.544607 0.006691 BFGS: 240 13:04:48 -39.544631 0.007529 BFGS: 241 13:04:48 -39.544688 0.008554 BFGS: 242 13:04:48 -39.544811 0.009429 BFGS: 243 13:04:48 -39.545029 0.008991 BFGS: 244 13:04:48 -39.545270 0.006136 BFGS: 245 13:04:48 -39.545399 0.005591 BFGS: 246 13:04:49 -39.545430 0.004740 BFGS: 247 13:04:49 -39.545440 0.004193 BFGS: 248 13:04:49 -39.545458 0.003385 BFGS: 249 13:04:49 -39.545497 0.003143 BFGS: 250 13:04:49 -39.545569 0.003224 BFGS: 251 13:04:49 -39.545650 0.002419 BFGS: 252 13:04:49 -39.545694 0.001641 BFGS: 253 13:04:49 -39.545702 0.001619 BFGS: 254 13:04:49 -39.545703 0.001615 BFGS: 255 13:04:49 -39.545704 0.001599 BFGS: 256 13:04:49 -39.545706 0.001547 BFGS: 257 13:04:49 -39.545710 0.001443 BFGS: 258 13:04:49 -39.545717 0.001272 BFGS: 259 13:04:50 -39.545722 0.001118 BFGS: 260 13:04:50 -39.545724 0.001074 BFGS: 261 13:04:50 -39.545724 0.001079 BFGS: 262 13:04:50 -39.545724 0.001079 BFGS: 263 13:04:50 -39.545725 0.001047 BFGS: 264 13:04:50 -39.545727 0.000934 BFGS: 265 13:04:50 -39.545729 0.000656 BFGS: 266 13:04:50 -39.545732 0.000503 BFGS: 267 13:04:50 -39.545733 0.000210 BFGS: 268 13:04:50 -39.545733 0.000228 BFGS: 269 13:04:50 -39.545733 0.000220 BFGS: 270 13:04:50 -39.545733 0.000217 BFGS: 271 13:04:50 -39.545733 0.000205 BFGS: 272 13:04:51 -39.545733 0.000187 BFGS: 273 13:04:51 -39.545733 0.000152 BFGS: 274 13:04:51 -39.545733 0.000125 BFGS: 275 13:04:51 -39.545733 0.000104 BFGS: 276 13:04:51 -39.545733 0.000076 BFGS: 277 13:04:51 -39.545733 0.000083 BFGS: 278 13:04:51 -39.545733 0.000088 BFGS: 279 13:04:51 -39.545733 0.000094 BFGS: 280 13:04:51 -39.545733 0.000099 BFGS: 281 13:04:51 -39.545733 0.000094 BFGS: 282 13:04:51 -39.545734 0.000068 BFGS: 283 13:04:51 -39.545734 0.000027 BFGS: 284 13:04:51 -39.545734 0.000008 BFGS: 285 13:04:52 -39.545734 0.000001 BFGS: 286 13:04:52 -39.545734 0.000000 BFGS: 287 13:04:52 -39.545734 0.000000 BFGS: 288 13:04:52 -39.545734 0.000000 Minimization converged after 288 steps. Maximum force component: 7.454967852673494e-09 eV/Angstrom Maximum stress component: 7.89272075010008e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.24515911e-01 0.00000000e+00 0.00000000e+00] [8.75484089e-01 6.31621584e-35 5.00000000e-01] [6.24515911e-01 5.00000000e-01 0.00000000e+00] [3.75484089e-01 5.00000000e-01 5.00000000e-01] [3.74509618e-01 2.50156509e-01 2.24711399e-06] [6.25490382e-01 7.49843491e-01 5.00002247e-01] [6.25490382e-01 2.50156509e-01 4.99997753e-01] [3.74509618e-01 7.49843491e-01 9.99997753e-01] [8.74509618e-01 7.50156509e-01 2.24711399e-06] [1.25490382e-01 2.49843491e-01 5.00002247e-01] [1.25490382e-01 7.50156509e-01 4.99997753e-01] [8.74509618e-01 2.49843491e-01 9.99997753e-01] [6.24383697e-01 9.70638783e-01 9.25771815e-01] [3.75616303e-01 2.93612165e-02 4.25771815e-01] [3.75616303e-01 9.70638783e-01 5.74228185e-01] [6.24383697e-01 2.93612165e-02 7.42281849e-02] [1.24383697e-01 4.70638783e-01 9.25771815e-01] [8.75616303e-01 5.29361217e-01 4.25771815e-01] [8.75616303e-01 4.70638783e-01 5.74228185e-01] [1.24383697e-01 5.29361217e-01 7.42281849e-02] [3.51846274e-01 3.34300429e-02 8.58269702e-01] [6.48153726e-01 9.66569957e-01 3.58269702e-01] [6.48153726e-01 3.34300429e-02 6.41730298e-01] [3.51846274e-01 9.66569957e-01 1.41730298e-01] [8.51846274e-01 5.33430043e-01 8.58269702e-01] [1.48153726e-01 4.66569957e-01 3.58269702e-01] [1.48153726e-01 5.33430043e-01 6.41730298e-01] [8.51846274e-01 4.66569957e-01 1.41730298e-01] [8.96759127e-01 3.36559653e-02 8.57862402e-01] [1.03240873e-01 9.66344035e-01 3.57862402e-01] [1.03240873e-01 3.36559653e-02 6.42137598e-01] [8.96759127e-01 9.66344035e-01 1.42137598e-01] [3.96759127e-01 5.33655965e-01 8.57862402e-01] [6.03240873e-01 4.66344035e-01 3.57862402e-01] [6.03240873e-01 5.33655965e-01 6.42137598e-01] [3.96759127e-01 4.66344035e-01 1.42137598e-01] [6.19640441e-01 2.68740698e-01 7.95978007e-01] [3.80359559e-01 7.31259302e-01 2.95978007e-01] [3.80359559e-01 2.68740698e-01 7.04021993e-01] [6.19640441e-01 7.31259302e-01 2.04021993e-01] [1.19640441e-01 7.68740698e-01 7.95978007e-01] [8.80359559e-01 2.31259302e-01 2.95978007e-01] [8.80359559e-01 7.68740698e-01 7.04021993e-01] [1.19640441e-01 2.31259302e-01 2.04021993e-01] [6.30354132e-01 7.77745078e-01 7.84371289e-01] [3.69645868e-01 2.22254922e-01 2.84371289e-01] [3.69645868e-01 7.77745078e-01 7.15628711e-01] [6.30354132e-01 2.22254922e-01 2.15628711e-01] [1.30354132e-01 2.77745078e-01 7.84371289e-01] [8.69645868e-01 7.22254922e-01 2.84371289e-01] [8.69645868e-01 2.77745078e-01 7.15628711e-01] [1.30354132e-01 7.22254922e-01 2.15628711e-01]] cellpar = Cell([15.893126074200989, 9.530104868671385, 30.16935771927631]) forces = [[-2.51396295e-10 -2.93669029e-32 0.00000000e+00] [ 2.51396295e-10 0.00000000e+00 0.00000000e+00] [-2.51396295e-10 0.00000000e+00 0.00000000e+00] [ 2.51396295e-10 -5.87338059e-32 0.00000000e+00] [-3.82541824e-09 3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 -3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 3.48591400e-09 1.20963015e-09] [-3.82541824e-09 -3.48591400e-09 1.20963015e-09] [-3.82541824e-09 3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 -3.48591400e-09 -1.20963015e-09] [ 3.82541824e-09 3.48591400e-09 1.20963015e-09] [-3.82541824e-09 -3.48591400e-09 1.20963015e-09] [ 5.33307250e-09 -2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 -2.44539004e-10 1.30175614e-09] [ 5.33307250e-09 2.44539004e-10 1.30175614e-09] [ 5.33307250e-09 -2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 2.44539004e-10 -1.30175614e-09] [-5.33307250e-09 -2.44539004e-10 1.30175614e-09] [ 5.33307250e-09 2.44539004e-10 1.30175614e-09] [-2.20055050e-09 -4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 -4.16877529e-09 -8.88386103e-10] [-2.20055050e-09 4.16877529e-09 -8.88386103e-10] [-2.20055050e-09 -4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 4.16877529e-09 8.88386103e-10] [ 2.20055050e-09 -4.16877529e-09 -8.88386103e-10] [-2.20055050e-09 4.16877529e-09 -8.88386103e-10] [-3.03784279e-09 4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 -4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 4.76781816e-09 1.22525720e-09] [-3.03784279e-09 -4.76781816e-09 1.22525720e-09] [-3.03784279e-09 4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 -4.76781816e-09 -1.22525720e-09] [ 3.03784279e-09 4.76781816e-09 1.22525720e-09] [-3.03784279e-09 -4.76781816e-09 1.22525720e-09] [-2.74687991e-09 6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 -6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 6.24878381e-09 5.27345192e-09] [-2.74687991e-09 -6.24878381e-09 5.27345192e-09] [-2.74687991e-09 6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 -6.24878381e-09 -5.27345192e-09] [ 2.74687991e-09 6.24878381e-09 5.27345192e-09] [-2.74687991e-09 -6.24878381e-09 5.27345192e-09] [ 1.36368087e-09 -7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 -7.45496785e-09 4.82903773e-09] [ 1.36368087e-09 7.45496785e-09 4.82903773e-09] [ 1.36368087e-09 -7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 7.45496785e-09 -4.82903773e-09] [-1.36368087e-09 -7.45496785e-09 4.82903773e-09] [ 1.36368087e-09 7.45496785e-09 4.82903773e-09]] stress = [-7.89272075e-11 -5.94119534e-11 -1.48952495e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7604948760701687 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0