element(s): ['B', 'C'] AFLOW prototype label: A4B_hR15_166_2h_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.644043', '2.144954', '0.11019118', '0.69353234', '0.1914352', '0.50606926', '0.82964171'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'C'] representative atom coordinates = [[0.16736571 0.83263429 0.52616663] [0.89214252 0.10785748 0.61392674] [0. 0. 0. ] [0. 0. 0.11019118]] spacegroup = 166 cell = [[5.644, 0, 0], [-2.822, 4.8878473789594, 0], [0, 0, 12.1062]] ========================================= Step Time Energy fmax BFGS: 0 15:48:12 -105.507176 4.024244 BFGS: 1 15:48:12 -106.872967 2.483126 BFGS: 2 15:48:12 -107.389760 3.850509 BFGS: 3 15:48:12 -107.662479 12.775043 BFGS: 4 15:48:13 -105.773511 6.210956 BFGS: 5 15:48:13 -107.375025 5.294301 BFGS: 6 15:48:13 -111.042657 10.431590 BFGS: 7 15:48:13 -112.874182 15.210872 BFGS: 8 15:48:13 -113.551703 11.963341 BFGS: 9 15:48:13 -115.102861 5.881686 BFGS: 10 15:48:13 -116.819766 4.558775 BFGS: 11 15:48:13 -118.518949 3.203720 BFGS: 12 15:48:13 -120.199124 2.483122 BFGS: 13 15:48:13 -121.639057 1.907621 BFGS: 14 15:48:13 -122.062008 2.987353 BFGS: 15 15:48:13 -122.851601 7.445432 BFGS: 16 15:48:13 -123.484033 6.872190 BFGS: 17 15:48:13 -123.841809 9.992110 BFGS: 18 15:48:13 -125.753045 5.454673 BFGS: 19 15:48:13 -125.278001 19.663587 BFGS: 20 15:48:13 -126.109818 21.532123 BFGS: 21 15:48:13 -126.900809 4.949159 BFGS: 22 15:48:13 -127.225278 2.805818 BFGS: 23 15:48:13 -127.506656 2.886126 BFGS: 24 15:48:13 -127.762688 1.990041 BFGS: 25 15:48:13 -127.994682 1.974185 BFGS: 26 15:48:13 -128.204855 2.567461 BFGS: 27 15:48:13 -128.395925 3.098996 BFGS: 28 15:48:13 -128.570872 3.551032 BFGS: 29 15:48:13 -128.732832 3.914586 BFGS: 30 15:48:13 -128.884936 4.186423 BFGS: 31 15:48:13 -129.030139 4.367742 BFGS: 32 15:48:13 -129.171049 4.463115 BFGS: 33 15:48:13 -129.309814 4.479475 BFGS: 34 15:48:13 -129.448065 4.425208 BFGS: 35 15:48:13 -129.586942 4.309453 BFGS: 36 15:48:13 -129.727153 4.141622 BFGS: 37 15:48:13 -129.869065 3.931128 BFGS: 38 15:48:13 -130.012792 3.687300 BFGS: 39 15:48:14 -130.158275 3.419468 BFGS: 40 15:48:14 -130.305347 3.137239 BFGS: 41 15:48:14 -130.453779 2.851025 BFGS: 42 15:48:14 -130.603318 2.572886 BFGS: 43 15:48:14 -130.753707 2.317695 BFGS: 44 15:48:14 -130.904700 2.104276 BFGS: 45 15:48:14 -131.056074 1.955229 BFGS: 46 15:48:14 -131.207628 2.482623 BFGS: 47 15:48:14 -131.359191 3.136193 BFGS: 48 15:48:14 -131.510615 3.794056 BFGS: 49 15:48:14 -131.661778 4.454075 BFGS: 50 15:48:14 -131.812581 5.114652 BFGS: 51 15:48:14 -131.962945 5.774514 BFGS: 52 15:48:14 -132.112811 6.432593 BFGS: 53 15:48:14 -132.262138 7.087937 BFGS: 54 15:48:14 -132.410902 7.739655 BFGS: 55 15:48:14 -132.559093 8.386867 BFGS: 56 15:48:14 -132.706716 9.028669 BFGS: 57 15:48:14 -132.853795 9.664099 BFGS: 58 15:48:14 -133.000366 10.292115 BFGS: 59 15:48:14 -133.146485 10.911570 BFGS: 60 15:48:14 -133.292224 11.521191 BFGS: 61 15:48:14 -133.437679 12.119558 BFGS: 62 15:48:14 -133.582969 12.705085 BFGS: 63 15:48:14 -133.728241 13.276006 BFGS: 64 15:48:14 -133.873676 13.830354 BFGS: 65 15:48:14 -134.019494 14.365948 BFGS: 66 15:48:14 -134.165963 14.880382 BFGS: 67 15:48:14 -134.313404 15.371017 BFGS: 68 15:48:14 -134.462202 15.834978 BFGS: 69 15:48:14 -134.612816 16.269165 BFGS: 70 15:48:14 -134.765789 16.670262 BFGS: 71 15:48:14 -134.921755 17.034775 BFGS: 72 15:48:14 -135.081450 17.359079 BFGS: 73 15:48:14 -135.245713 17.639483 BFGS: 74 15:48:14 -135.415490 17.872330 BFGS: 75 15:48:14 -135.591825 18.054113 BFGS: 76 15:48:14 -135.775849 18.181607 BFGS: 77 15:48:14 -135.968752 18.251994 BFGS: 78 15:48:14 -136.171754 18.262924 BFGS: 79 15:48:14 -136.386052 18.212482 BFGS: 80 15:48:14 -136.612751 18.099007 BFGS: 81 15:48:14 -136.852766 17.920843 BFGS: 82 15:48:14 -137.106691 17.676174 BFGS: 83 15:48:14 -137.374621 17.363274 BFGS: 84 15:48:14 -137.655941 16.981553 BFGS: 85 15:48:14 -137.949113 16.533598 BFGS: 86 15:48:15 -138.251559 16.027797 BFGS: 87 15:48:15 -138.559767 15.480782 BFGS: 88 15:48:15 -138.869724 14.915734 BFGS: 89 15:48:15 -139.177546 14.369447 BFGS: 90 15:48:15 -139.480526 13.826119 BFGS: 91 15:48:15 -139.774999 13.660550 BFGS: 92 15:48:15 -140.073704 11.366076 BFGS: 93 15:48:15 -140.336181 14.992694 BFGS: 94 15:48:15 -140.613167 16.411423 BFGS: 95 15:48:15 -140.923744 18.424379 BFGS: 96 15:48:15 -140.282701 15.019727 BFGS: 97 15:48:15 -141.729989 6.110914 BFGS: 98 15:48:15 -139.056501 18.575071 BFGS: 99 15:48:15 -144.068928 36.948345 BFGS: 100 15:48:15 -141.920562 28.303285 BFGS: 101 15:48:15 -142.840767 26.073764 BFGS: 102 15:48:15 -143.298723 30.202219 BFGS: 103 15:48:15 -144.065062 22.715057 BFGS: 104 15:48:15 -144.202440 11.183494 BFGS: 105 15:48:15 -144.336967 4.771163 BFGS: 106 15:48:16 -144.543389 10.635632 BFGS: 107 15:48:16 -144.704968 7.291367 BFGS: 108 15:48:16 -144.821364 2.610847 BFGS: 109 15:48:16 -144.834079 2.292826 BFGS: 110 15:48:16 -144.873586 6.584773 BFGS: 111 15:48:16 -144.900247 7.593259 BFGS: 112 15:48:16 -144.982676 8.931104 BFGS: 113 15:48:16 -145.051679 10.309701 BFGS: 114 15:48:16 -145.112698 10.052928 BFGS: 115 15:48:16 -145.163518 8.401764 BFGS: 116 15:48:16 -145.200758 5.455811 BFGS: 117 15:48:16 -145.223704 1.291280 BFGS: 118 15:48:16 -145.236711 1.163849 BFGS: 119 15:48:16 -145.263439 3.780213 BFGS: 120 15:48:16 -145.282451 3.785155 BFGS: 121 15:48:16 -145.290242 1.522403 BFGS: 122 15:48:16 -145.293801 0.639767 BFGS: 123 15:48:16 -145.297777 2.083387 BFGS: 124 15:48:17 -145.304986 3.862228 BFGS: 125 15:48:17 -145.319124 5.820725 BFGS: 126 15:48:17 -145.334642 7.015248 BFGS: 127 15:48:17 -145.351695 7.795701 BFGS: 128 15:48:17 -145.369904 8.316394 BFGS: 129 15:48:17 -145.388922 8.654320 BFGS: 130 15:48:17 -145.408472 8.854564 BFGS: 131 15:48:17 -145.428326 8.946800 BFGS: 132 15:48:17 -145.448289 8.952493 BFGS: 133 15:48:17 -145.468193 8.888252 BFGS: 134 15:48:17 -145.487892 8.767486 BFGS: 135 15:48:17 -145.507263 8.601257 BFGS: 136 15:48:17 -145.526205 8.398773 BFGS: 137 15:48:17 -145.544632 8.167690 BFGS: 138 15:48:17 -145.562480 7.914344 BFGS: 139 15:48:17 -145.579697 7.643943 BFGS: 140 15:48:17 -145.596245 7.360724 BFGS: 141 15:48:17 -145.612097 7.068109 BFGS: 142 15:48:17 -145.627233 6.768828 BFGS: 143 15:48:18 -145.641642 6.465043 BFGS: 144 15:48:18 -145.655318 6.158442 BFGS: 145 15:48:18 -145.668258 5.850328 BFGS: 146 15:48:18 -145.680464 5.541686 BFGS: 147 15:48:18 -145.691937 5.233248 BFGS: 148 15:48:18 -145.702684 4.925534 BFGS: 149 15:48:18 -145.712710 4.618897 BFGS: 150 15:48:18 -145.722022 4.313546 BFGS: 151 15:48:18 -145.730626 4.009576 BFGS: 152 15:48:18 -145.738531 3.706977 BFGS: 153 15:48:18 -145.745744 3.405649 BFGS: 154 15:48:18 -145.752272 3.105409 BFGS: 155 15:48:18 -145.758122 2.805981 BFGS: 156 15:48:18 -145.763302 2.506996 BFGS: 157 15:48:18 -145.767819 2.207973 BFGS: 158 15:48:18 -145.771680 1.908286 BFGS: 159 15:48:18 -145.774892 1.607119 BFGS: 160 15:48:18 -145.777461 1.303386 BFGS: 161 15:48:18 -145.779395 0.995609 BFGS: 162 15:48:18 -145.780706 0.681795 BFGS: 163 15:48:18 -145.781411 0.359947 BFGS: 164 15:48:18 -145.781591 0.212553 BFGS: 165 15:48:18 -145.781657 0.231717 BFGS: 166 15:48:19 -145.781692 0.327106 BFGS: 167 15:48:19 -145.781722 0.256922 BFGS: 168 15:48:19 -145.781735 0.271826 BFGS: 169 15:48:19 -145.781750 0.263382 BFGS: 170 15:48:19 -145.781755 0.270047 BFGS: 171 15:48:19 -145.781757 0.276959 BFGS: 172 15:48:19 -145.781757 0.278274 BFGS: 173 15:48:19 -145.781759 0.286190 BFGS: 174 15:48:19 -145.781761 0.316288 BFGS: 175 15:48:19 -145.781767 0.393435 BFGS: 176 15:48:19 -145.781782 0.505053 BFGS: 177 15:48:19 -145.781821 0.680790 BFGS: 178 15:48:19 -145.781922 0.957262 BFGS: 179 15:48:19 -145.782188 1.399771 BFGS: 180 15:48:19 -145.782882 2.109271 BFGS: 181 15:48:19 -145.784688 3.248390 BFGS: 182 15:48:19 -145.789349 5.063508 BFGS: 183 15:48:19 -145.798754 7.161277 BFGS: 184 15:48:19 -145.807299 8.159262 BFGS: 185 15:48:19 -145.815869 8.712953 BFGS: 186 15:48:19 -145.824708 9.045567 BFGS: 187 15:48:19 -145.833826 9.240850 BFGS: 188 15:48:19 -145.843217 9.341568 BFGS: 189 15:48:19 -145.852862 9.372796 BFGS: 190 15:48:19 -145.862741 9.351285 BFGS: 191 15:48:19 -145.872828 9.288945 BFGS: 192 15:48:19 -145.883095 9.194877 BFGS: 193 15:48:20 -145.893511 9.076062 BFGS: 194 15:48:20 -145.904046 8.938243 BFGS: 195 15:48:20 -145.914667 8.785699 BFGS: 196 15:48:20 -145.925347 8.622626 BFGS: 197 15:48:20 -145.936042 8.450528 BFGS: 198 15:48:20 -145.946760 8.276332 BFGS: 199 15:48:20 -145.957346 8.085656 BFGS: 200 15:48:20 -145.968270 7.948972 BFGS: 201 15:48:20 -145.977567 7.584689 BFGS: 202 15:48:20 -145.990697 7.868859 BFGS: 203 15:48:20 -146.000124 7.568463 BFGS: 204 15:48:20 -146.010086 7.396982 BFGS: 205 15:48:20 -146.019680 7.185312 BFGS: 206 15:48:20 -146.029229 7.002285 BFGS: 207 15:48:20 -146.038542 6.808693 BFGS: 208 15:48:20 -146.047735 6.634343 BFGS: 209 15:48:20 -146.056676 6.448510 BFGS: 210 15:48:20 -146.065494 6.288337 BFGS: 211 15:48:20 -146.073989 6.097176 BFGS: 212 15:48:20 -146.082467 5.974954 BFGS: 213 15:48:20 -146.090339 5.720089 BFGS: 214 15:48:20 -146.098787 5.786119 BFGS: 215 15:48:20 -146.105758 5.354291 BFGS: 216 15:48:21 -146.113634 5.428631 BFGS: 217 15:48:21 -146.120564 5.185181 BFGS: 218 15:48:21 -146.127567 5.096071 BFGS: 219 15:48:21 -146.134171 4.915589 BFGS: 220 15:48:21 -146.140663 4.804108 BFGS: 221 15:48:21 -146.146838 4.633277 BFGS: 222 15:48:21 -146.152884 4.527012 BFGS: 223 15:48:21 -146.158610 4.343088 BFGS: 224 15:48:21 -146.164259 4.270731 BFGS: 225 15:48:21 -146.169510 4.028323 BFGS: 226 15:48:21 -146.174845 4.076029 BFGS: 227 15:48:21 -146.179581 3.707514 BFGS: 228 15:48:21 -146.184546 3.851803 BFGS: 229 15:48:22 -146.188977 3.557326 BFGS: 230 15:48:22 -146.193452 3.547010 BFGS: 231 15:48:22 -146.197672 3.337539 BFGS: 232 15:48:22 -146.201874 3.272332 BFGS: 233 15:48:22 -146.205937 3.126188 BFGS: 234 15:48:22 -146.210021 3.214864 BFGS: 235 15:48:22 -146.214044 3.096589 BFGS: 236 15:48:22 -146.218194 3.243888 BFGS: 237 15:48:22 -146.222358 3.021174 BFGS: 238 15:48:22 -146.226829 3.370603 BFGS: 239 15:48:22 -146.231386 2.975527 BFGS: 240 15:48:22 -146.236481 3.543528 BFGS: 241 15:48:22 -146.242008 3.243697 BFGS: 242 15:48:22 -146.248617 3.652004 BFGS: 243 15:48:22 -146.256785 3.482836 BFGS: 244 15:48:22 -146.266481 3.857751 BFGS: 245 15:48:22 -146.278101 3.548145 BFGS: 246 15:48:22 -146.290995 3.989442 BFGS: 247 15:48:22 -146.307611 3.094798 BFGS: 248 15:48:23 -146.322767 4.877885 BFGS: 249 15:48:23 -146.342072 4.047303 BFGS: 250 15:48:23 -146.356011 4.143815 BFGS: 251 15:48:23 -146.367057 3.215216 BFGS: 252 15:48:23 -146.377354 3.915234 BFGS: 253 15:48:23 -146.386022 3.144169 BFGS: 254 15:48:23 -146.394196 3.323847 BFGS: 255 15:48:23 -146.401456 2.860912 BFGS: 256 15:48:23 -146.408298 2.940367 BFGS: 257 15:48:23 -146.414448 2.508062 BFGS: 258 15:48:23 -146.420290 2.730522 BFGS: 259 15:48:23 -146.425460 2.169788 BFGS: 260 15:48:23 -146.430415 2.646199 BFGS: 261 15:48:23 -146.434725 2.084954 BFGS: 262 15:48:23 -146.438783 2.464631 BFGS: 263 15:48:23 -146.442337 2.026016 BFGS: 264 15:48:23 -146.445609 2.353747 BFGS: 265 15:48:23 -146.448501 1.829133 BFGS: 266 15:48:23 -146.451145 2.480612 BFGS: 267 15:48:23 -146.453750 1.560291 BFGS: 268 15:48:23 -146.456062 3.535376 BFGS: 269 15:48:23 -146.460279 3.499626 BFGS: 270 15:48:23 -146.460102 3.131449 BFGS: 271 15:48:23 -146.466188 1.373339 BFGS: 272 15:48:23 -146.469221 2.675869 BFGS: 273 15:48:23 -146.471702 1.937963 BFGS: 274 15:48:23 -146.473929 1.864561 BFGS: 275 15:48:23 -146.475842 1.905055 BFGS: 276 15:48:23 -146.477551 1.779683 BFGS: 277 15:48:24 -146.478952 1.663025 BFGS: 278 15:48:24 -146.480124 1.347138 BFGS: 279 15:48:24 -146.480964 1.132233 BFGS: 280 15:48:24 -146.481559 0.557715 BFGS: 281 15:48:24 -146.481783 0.500893 BFGS: 282 15:48:24 -146.481809 0.247693 BFGS: 283 15:48:24 -146.481825 0.029154 BFGS: 284 15:48:24 -146.481827 0.018671 BFGS: 285 15:48:24 -146.481827 0.004034 BFGS: 286 15:48:24 -146.481827 0.002929 BFGS: 287 15:48:24 -146.481827 0.000960 BFGS: 288 15:48:24 -146.481827 0.000195 BFGS: 289 15:48:24 -146.481827 0.000069 BFGS: 290 15:48:24 -146.481827 0.000012 BFGS: 291 15:48:24 -146.481827 0.000002 BFGS: 292 15:48:24 -146.481827 0.000000 BFGS: 293 15:48:24 -146.481827 0.000000 BFGS: 294 15:48:24 -146.481827 0.000000 BFGS: 295 15:48:24 -146.481827 0.000000 Minimization converged after 295 steps. Maximum force component: 7.972538974096872e-09 eV/Angstrom Maximum stress component: 1.645802707600452e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.48116664e-01 8.51883336e-01 5.16610088e-01] [1.48116664e-01 2.96233327e-01 5.16610088e-01] [7.03766673e-01 8.51883336e-01 5.16610088e-01] [8.51883336e-01 1.48116664e-01 4.83389912e-01] [2.96233327e-01 1.48116664e-01 4.83389912e-01] [8.51883336e-01 7.03766673e-01 4.83389912e-01] [8.14783330e-01 1.85216670e-01 8.49943421e-01] [8.14783330e-01 6.29566661e-01 8.49943421e-01] [3.70433339e-01 1.85216670e-01 8.49943421e-01] [5.18550003e-01 4.81449997e-01 8.16723246e-01] [9.62899994e-01 4.81449997e-01 8.16723246e-01] [5.18550003e-01 3.71000059e-02 8.16723246e-01] [4.81449997e-01 5.18550003e-01 1.83276754e-01] [4.81449997e-01 9.62899994e-01 1.83276754e-01] [3.71000059e-02 5.18550003e-01 1.83276754e-01] [1.85216670e-01 8.14783330e-01 1.50056579e-01] [6.29566661e-01 8.14783330e-01 1.50056579e-01] [1.85216670e-01 3.70433339e-01 1.50056579e-01] [9.14170099e-01 8.58299010e-02 5.72564806e-01] [9.14170099e-01 8.28340198e-01 5.72564806e-01] [1.71659802e-01 8.58299010e-02 5.72564806e-01] [8.58299010e-02 9.14170099e-01 4.27435194e-01] [8.28340198e-01 9.14170099e-01 4.27435194e-01] [8.58299010e-02 1.71659802e-01 4.27435194e-01] [5.80836766e-01 4.19163234e-01 9.05898139e-01] [5.80836766e-01 1.61673531e-01 9.05898139e-01] [8.38326469e-01 4.19163234e-01 9.05898139e-01] [7.52496568e-01 2.47503432e-01 7.60768528e-01] [4.95006865e-01 2.47503432e-01 7.60768528e-01] [7.52496568e-01 5.04993135e-01 7.60768528e-01] [2.47503432e-01 7.52496568e-01 2.39231472e-01] [2.47503432e-01 4.95006865e-01 2.39231472e-01] [5.04993135e-01 7.52496568e-01 2.39231472e-01] [4.19163234e-01 5.80836766e-01 9.41018611e-02] [1.61673531e-01 5.80836766e-01 9.41018611e-02] [4.19163234e-01 8.38326469e-01 9.41018611e-02] [2.27139462e-17 4.54278924e-17 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.34387111e-32 0.00000000e+00 1.06472232e-01] [1.82321369e-32 9.41565740e-34 8.93527768e-01] [6.66666667e-01 3.33333333e-01 4.39805565e-01] [6.66666667e-01 3.33333333e-01 2.26861102e-01] [3.33333333e-01 6.66666667e-01 7.73138898e-01] [3.33333333e-01 6.66666667e-01 5.60194435e-01]] cellpar = Cell([[4.720349454269374, 5.369076602493385e-17, -1.0888547078076467e-35], [-2.360174727134687, 4.08794254213724, -7.460060432255122e-36], [6.281572875706989e-36, -2.685988739641446e-35, 13.276461710389261]]) forces = [[-7.01494420e-10 4.05007992e-10 7.97253897e-09] [ 7.36364175e-26 -8.10015985e-10 7.97253897e-09] [ 7.01494420e-10 4.05007992e-10 7.97253897e-09] [ 7.01494420e-10 -4.05007992e-10 -7.97253897e-09] [-7.01494420e-10 -4.05007992e-10 -7.97253897e-09] [-1.34645504e-25 8.10015985e-10 -7.97253897e-09] [-7.01494420e-10 4.05007992e-10 7.97253897e-09] [ 1.95654591e-25 -8.10015985e-10 7.97253897e-09] [ 7.01494420e-10 4.05007992e-10 7.97253897e-09] [ 7.01494420e-10 -4.05007992e-10 -7.97253897e-09] [-7.01494420e-10 -4.05007992e-10 -7.97253897e-09] [-7.36364175e-26 8.10015985e-10 -7.97253897e-09] [-7.01494420e-10 4.05007992e-10 7.97253897e-09] [ 7.36364175e-26 -8.10015985e-10 7.97253897e-09] [ 7.01494420e-10 4.05007992e-10 7.97253897e-09] [ 7.01494420e-10 -4.05007992e-10 -7.97253897e-09] [-7.01494420e-10 -4.05007992e-10 -7.97253897e-09] [-1.34645504e-25 8.10015985e-10 -7.97253897e-09] [ 1.81609063e-09 -1.04852041e-09 6.00288420e-10] [-1.55379655e-26 2.09704083e-09 6.00288420e-10] [-1.81609063e-09 -1.04852041e-09 6.00288420e-10] [-1.81609063e-09 1.04852041e-09 -6.00288420e-10] [ 1.81609063e-09 1.04852041e-09 -6.00288420e-10] [-2.17032285e-26 -2.09704083e-09 -6.00288420e-10] [ 1.81609063e-09 -1.04852041e-09 6.00288420e-10] [ 2.28498382e-25 2.09704083e-09 6.00288420e-10] [-1.81609063e-09 -1.04852041e-09 6.00288420e-10] [-1.81609063e-09 1.04852041e-09 -6.00288420e-10] [ 1.81609063e-09 1.04852041e-09 -6.00288420e-10] [ 1.55379655e-26 -2.09704083e-09 -6.00288420e-10] [ 1.81609063e-09 -1.04852041e-09 6.00288420e-10] [-2.22333119e-25 2.09704083e-09 6.00288420e-10] [-1.81609063e-09 -1.04852041e-09 6.00288420e-10] [-1.81609063e-09 1.04852041e-09 -6.00288420e-10] [ 1.81609063e-09 1.04852041e-09 -6.00288420e-10] [ 1.55379655e-26 -2.09704083e-09 -6.00288420e-10] [ 7.75770655e-32 8.82386381e-49 -1.39643755e-29] [ 6.14151768e-32 1.67959274e-32 -9.30958365e-30] [ 1.03436087e-31 1.17651517e-48 -1.39643755e-29] [ 5.37867654e-30 -2.14987870e-30 5.67214516e-11] [-2.89621044e-30 2.86650494e-30 -5.67214516e-11] [ 1.44810522e-30 3.58313117e-30 5.67214516e-11] [ 2.06872175e-30 2.86650494e-30 -5.67214516e-11] [ 1.65497740e-30 2.86650494e-30 5.67214516e-11] [ 2.06872175e-30 2.86650494e-30 -5.67214516e-11]] stress = [ 8.84078976e-11 8.84078976e-11 -1.64580271e-10 -1.32300272e-29 6.03048169e-45 -1.22764232e-26] energy per atom = -3.255151715385471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0