element(s): ['S'] AFLOW prototype label: A_mP32_13_8g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2337', '1.4994639', '1.1816823', '123.4081', '0.36619056', '0.64647507', '0.68317962', '0.2153105', '0.42233185', '0.65984691', '0.26895413', '0.55285387', '0.76765152', '0.41741364', '0.32794245', '0.7858565', '0.91866752', '0.19884769', '0.13704699', '0.76883782', '0.97439651', '0.016797223', '0.71513706', '0.10524651', '0.073802525', '0.86626533', '0.88087746', '0.19220932'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.99983132 0.64647507 0.68301094] [0.89561668 0.42233185 0.55546359] [0.73365109 0.55285387 0.50130261] [0.84570064 0.32794245 0.63155714] [0.64457354 0.19884769 0.78162053] [0.73524337 0.97439651 0.7520406 ] [0.56753201 0.10524651 0.64133454] [0.48184669 0.88087746 0.67405601]] spacegroup = 13 cell = [[9.6628, 0, 0], [0, 13.8456, 0], [-12.745484300082, 0, 8.7039013761855]] ========================================= Step Time Energy fmax BFGS: 0 15:33:45 39.578424 5.396971 BFGS: 1 15:33:45 31.466785 4.562359 BFGS: 2 15:33:45 24.640134 3.856734 BFGS: 3 15:33:45 18.923487 3.248815 BFGS: 4 15:33:45 14.154371 2.735313 BFGS: 5 15:33:45 10.203721 2.293774 BFGS: 6 15:33:45 6.943945 1.915052 BFGS: 7 15:33:45 4.264953 1.592258 BFGS: 8 15:33:46 2.071836 1.318252 BFGS: 9 15:33:46 0.283260 1.085057 BFGS: 10 15:33:46 -1.168723 0.896108 BFGS: 11 15:33:46 -2.339030 0.736143 BFGS: 12 15:33:46 -3.269083 0.600033 BFGS: 13 15:33:46 -3.991879 0.484965 BFGS: 14 15:33:46 -4.536405 0.389519 BFGS: 15 15:33:46 -4.926721 0.313977 BFGS: 16 15:33:46 -5.184251 0.327201 BFGS: 17 15:33:46 -5.330799 0.368816 BFGS: 18 15:33:46 -5.391853 0.392246 BFGS: 19 15:33:46 -5.430455 0.401014 BFGS: 20 15:33:46 -5.545529 0.412307 BFGS: 21 15:33:46 -5.677341 0.413827 BFGS: 22 15:33:46 -5.807925 0.411422 BFGS: 23 15:33:46 -5.942331 0.408294 BFGS: 24 15:33:46 -6.080277 0.405246 BFGS: 25 15:33:46 -6.219701 0.402185 BFGS: 26 15:33:46 -6.357345 0.398613 BFGS: 27 15:33:46 -6.489015 0.393891 BFGS: 28 15:33:46 -6.610163 0.387460 BFGS: 29 15:33:46 -6.716813 0.378989 BFGS: 30 15:33:46 -6.806420 0.368445 BFGS: 31 15:33:46 -6.878324 0.356052 BFGS: 32 15:33:46 -6.933917 0.342247 BFGS: 33 15:33:46 -6.976846 0.327656 BFGS: 34 15:33:46 -7.013307 0.313083 BFGS: 35 15:33:46 -7.051142 0.325878 BFGS: 36 15:33:46 -7.096529 0.339623 BFGS: 37 15:33:46 -7.152248 0.346902 BFGS: 38 15:33:46 -7.218847 0.347740 BFGS: 39 15:33:46 -7.295883 0.342293 BFGS: 40 15:33:46 -7.382409 0.330651 BFGS: 41 15:33:46 -7.476988 0.312811 BFGS: 42 15:33:46 -7.577509 0.288677 BFGS: 43 15:33:46 -7.680862 0.258157 BFGS: 44 15:33:46 -7.782458 0.251015 BFGS: 45 15:33:46 -7.875416 0.232528 BFGS: 46 15:33:46 -7.940531 0.232292 BFGS: 47 15:33:46 -7.981317 0.299021 BFGS: 48 15:33:46 -8.005515 0.307122 BFGS: 49 15:33:46 -8.058504 0.282496 BFGS: 50 15:33:46 -8.126061 0.280130 BFGS: 51 15:33:46 -8.190736 0.285789 BFGS: 52 15:33:46 -8.242187 0.285819 BFGS: 53 15:33:46 -8.286510 0.283382 BFGS: 54 15:33:46 -8.325992 0.279501 BFGS: 55 15:33:46 -8.361521 0.274619 BFGS: 56 15:33:46 -8.393511 0.268989 BFGS: 57 15:33:46 -8.422202 0.262788 BFGS: 58 15:33:47 -8.447780 0.256152 BFGS: 59 15:33:47 -8.470436 0.249196 BFGS: 60 15:33:47 -8.490388 0.242023 BFGS: 61 15:33:47 -8.507904 0.234733 BFGS: 62 15:33:47 -8.523312 0.227423 BFGS: 63 15:33:47 -8.537013 0.220194 BFGS: 64 15:33:47 -8.549488 0.213152 BFGS: 65 15:33:47 -8.561212 0.206450 BFGS: 66 15:33:47 -8.572758 0.200202 BFGS: 67 15:33:47 -8.584684 0.194491 BFGS: 68 15:33:47 -8.597453 0.189365 BFGS: 69 15:33:47 -8.611413 0.184841 BFGS: 70 15:33:47 -8.626791 0.180910 BFGS: 71 15:33:47 -8.643720 0.183365 BFGS: 72 15:33:47 -8.662259 0.185931 BFGS: 73 15:33:47 -8.682399 0.186717 BFGS: 74 15:33:47 -8.704074 0.185587 BFGS: 75 15:33:47 -8.727148 0.182358 BFGS: 76 15:33:47 -8.751402 0.176778 BFGS: 77 15:33:47 -8.776509 0.168497 BFGS: 78 15:33:47 -8.801986 0.167289 BFGS: 79 15:33:47 -8.827142 0.167896 BFGS: 80 15:33:47 -8.850961 0.169683 BFGS: 81 15:33:47 -8.871902 0.174335 BFGS: 82 15:33:47 -8.883975 0.181233 BFGS: 83 15:33:47 -8.904033 0.195395 BFGS: 84 15:33:47 -8.928628 0.210434 BFGS: 85 15:33:47 -8.964706 0.224472 BFGS: 86 15:33:47 -9.000530 0.225572 BFGS: 87 15:33:47 -9.020356 0.220561 BFGS: 88 15:33:47 -9.036556 0.214306 BFGS: 89 15:33:47 -9.050876 0.207585 BFGS: 90 15:33:47 -9.063830 0.200615 BFGS: 91 15:33:47 -9.075621 0.193475 BFGS: 92 15:33:47 -9.086345 0.186205 BFGS: 93 15:33:47 -9.096061 0.178831 BFGS: 94 15:33:47 -9.104811 0.171375 BFGS: 95 15:33:47 -9.112639 0.163860 BFGS: 96 15:33:47 -9.119595 0.156311 BFGS: 97 15:33:47 -9.125743 0.148757 BFGS: 98 15:33:48 -9.131162 0.141231 BFGS: 99 15:33:48 -9.135958 0.133774 BFGS: 100 15:33:48 -9.140269 0.126429 BFGS: 101 15:33:48 -9.144267 0.119422 BFGS: 102 15:33:48 -9.148169 0.123325 BFGS: 103 15:33:48 -9.152220 0.126984 BFGS: 104 15:33:48 -9.156680 0.130182 BFGS: 105 15:33:48 -9.161803 0.132675 BFGS: 106 15:33:48 -9.167831 0.134167 BFGS: 107 15:33:48 -9.175009 0.134246 BFGS: 108 15:33:48 -9.183599 0.132224 BFGS: 109 15:33:48 -9.193915 0.126631 BFGS: 110 15:33:48 -9.205072 0.114271 BFGS: 111 15:33:48 -9.211525 0.100656 BFGS: 112 15:33:49 -9.215976 0.089617 BFGS: 113 15:33:49 -9.219214 0.084958 BFGS: 114 15:33:49 -9.222720 0.093259 BFGS: 115 15:33:49 -9.227284 0.098842 BFGS: 116 15:33:49 -9.236381 0.100759 BFGS: 117 15:33:49 -9.244754 0.096341 BFGS: 118 15:33:49 -9.250727 0.091120 BFGS: 119 15:33:49 -9.255875 0.085679 BFGS: 120 15:33:49 -9.260489 0.080183 BFGS: 121 15:33:49 -9.264668 0.074722 BFGS: 122 15:33:49 -9.268469 0.076835 BFGS: 123 15:33:49 -9.271937 0.078723 BFGS: 124 15:33:49 -9.275123 0.080082 BFGS: 125 15:33:49 -9.278079 0.080966 BFGS: 126 15:33:49 -9.280863 0.081392 BFGS: 127 15:33:49 -9.283539 0.081349 BFGS: 128 15:33:49 -9.286172 0.080817 BFGS: 129 15:33:50 -9.288829 0.079769 BFGS: 130 15:33:50 -9.291575 0.078179 BFGS: 131 15:33:50 -9.294468 0.076024 BFGS: 132 15:33:50 -9.297561 0.073676 BFGS: 133 15:33:50 -9.300896 0.074266 BFGS: 134 15:33:50 -9.304508 0.074773 BFGS: 135 15:33:50 -9.308424 0.075164 BFGS: 136 15:33:50 -9.312662 0.075405 BFGS: 137 15:33:50 -9.317229 0.078036 BFGS: 138 15:33:50 -9.322126 0.082407 BFGS: 139 15:33:50 -9.327339 0.086688 BFGS: 140 15:33:50 -9.332841 0.090811 BFGS: 141 15:33:50 -9.338588 0.094686 BFGS: 142 15:33:50 -9.344512 0.098168 BFGS: 143 15:33:50 -9.350321 0.100901 BFGS: 144 15:33:50 -9.355609 0.102324 BFGS: 145 15:33:50 -9.360402 0.101677 BFGS: 146 15:33:51 -9.365067 0.096992 BFGS: 147 15:33:51 -9.369517 0.090586 BFGS: 148 15:33:51 -9.375733 0.097177 BFGS: 149 15:33:51 -9.382059 0.096418 BFGS: 150 15:33:51 -9.389976 0.089494 BFGS: 151 15:33:51 -9.402446 0.069500 BFGS: 152 15:33:51 -9.410792 0.064787 BFGS: 153 15:33:51 -9.414808 0.059989 BFGS: 154 15:33:51 -9.418114 0.055278 BFGS: 155 15:33:51 -9.421027 0.050620 BFGS: 156 15:33:52 -9.423626 0.047361 BFGS: 157 15:33:52 -9.425939 0.046622 BFGS: 158 15:33:52 -9.427978 0.045637 BFGS: 159 15:33:52 -9.429759 0.044421 BFGS: 160 15:33:52 -9.431297 0.042960 BFGS: 161 15:33:52 -9.432619 0.041214 BFGS: 162 15:33:52 -9.433762 0.039115 BFGS: 163 15:33:52 -9.434791 0.037955 BFGS: 164 15:33:52 -9.435815 0.037647 BFGS: 165 15:33:52 -9.437019 0.036538 BFGS: 166 15:33:53 -9.438726 0.033962 BFGS: 167 15:33:53 -9.441459 0.030273 BFGS: 168 15:33:53 -9.444363 0.030751 BFGS: 169 15:33:53 -9.445996 0.030196 BFGS: 170 15:33:53 -9.446811 0.027198 BFGS: 171 15:33:53 -9.447249 0.023095 BFGS: 172 15:33:53 -9.447426 0.021845 BFGS: 173 15:33:53 -9.447752 0.021507 BFGS: 174 15:33:53 -9.448394 0.021400 BFGS: 175 15:33:53 -9.449357 0.021707 BFGS: 176 15:33:53 -9.450255 0.022213 BFGS: 177 15:33:53 -9.450695 0.022300 BFGS: 178 15:33:53 -9.450869 0.021998 BFGS: 179 15:33:53 -9.451008 0.021513 BFGS: 180 15:33:53 -9.451244 0.020609 BFGS: 181 15:33:53 -9.451638 0.019185 BFGS: 182 15:33:53 -9.452175 0.017496 BFGS: 183 15:33:53 -9.452643 0.016504 BFGS: 184 15:33:53 -9.452861 0.016678 BFGS: 185 15:33:53 -9.452930 0.017151 BFGS: 186 15:33:53 -9.452976 0.017454 BFGS: 187 15:33:53 -9.453061 0.017657 BFGS: 188 15:33:53 -9.453230 0.017460 BFGS: 189 15:33:53 -9.453536 0.016251 BFGS: 190 15:33:53 -9.453910 0.013697 BFGS: 191 15:33:53 -9.454149 0.011120 BFGS: 192 15:33:53 -9.454224 0.011765 BFGS: 193 15:33:53 -9.454252 0.012263 BFGS: 194 15:33:53 -9.454297 0.012678 BFGS: 195 15:33:53 -9.454400 0.013030 BFGS: 196 15:33:53 -9.454614 0.012874 BFGS: 197 15:33:53 -9.454960 0.011336 BFGS: 198 15:33:53 -9.455304 0.008360 BFGS: 199 15:33:53 -9.455471 0.007223 BFGS: 200 15:33:54 -9.455518 0.006911 BFGS: 201 15:33:54 -9.455543 0.006686 BFGS: 202 15:33:54 -9.455591 0.006617 BFGS: 203 15:33:54 -9.455679 0.006961 BFGS: 204 15:33:54 -9.455823 0.007692 BFGS: 205 15:33:54 -9.455975 0.006655 BFGS: 206 15:33:54 -9.456062 0.006090 BFGS: 207 15:33:54 -9.456090 0.005855 BFGS: 208 15:33:54 -9.456101 0.005444 BFGS: 209 15:33:54 -9.456119 0.005663 BFGS: 210 15:33:54 -9.456154 0.005842 BFGS: 211 15:33:54 -9.456218 0.005446 BFGS: 212 15:33:54 -9.456302 0.004220 BFGS: 213 15:33:54 -9.456362 0.004059 BFGS: 214 15:33:54 -9.456381 0.003740 BFGS: 215 15:33:54 -9.456387 0.003360 BFGS: 216 15:33:54 -9.456393 0.003223 BFGS: 217 15:33:54 -9.456408 0.002891 BFGS: 218 15:33:54 -9.456436 0.002682 BFGS: 219 15:33:55 -9.456474 0.003060 BFGS: 220 15:33:55 -9.456502 0.003643 BFGS: 221 15:33:55 -9.456511 0.003816 BFGS: 222 15:33:55 -9.456515 0.003697 BFGS: 223 15:33:55 -9.456521 0.003460 BFGS: 224 15:33:55 -9.456535 0.002985 BFGS: 225 15:33:55 -9.456563 0.002720 BFGS: 226 15:33:55 -9.456603 0.003031 BFGS: 227 15:33:55 -9.456634 0.002229 BFGS: 228 15:33:55 -9.456644 0.001793 BFGS: 229 15:33:55 -9.456645 0.001644 BFGS: 230 15:33:55 -9.456647 0.001574 BFGS: 231 15:33:55 -9.456649 0.001396 BFGS: 232 15:33:55 -9.456655 0.001081 BFGS: 233 15:33:56 -9.456663 0.001274 BFGS: 234 15:33:56 -9.456669 0.000900 BFGS: 235 15:33:56 -9.456672 0.000986 BFGS: 236 15:33:56 -9.456672 0.000922 BFGS: 237 15:33:56 -9.456672 0.000852 BFGS: 238 15:33:56 -9.456673 0.000728 BFGS: 239 15:33:56 -9.456675 0.000721 BFGS: 240 15:33:56 -9.456676 0.000719 BFGS: 241 15:33:56 -9.456677 0.000724 BFGS: 242 15:33:56 -9.456678 0.000728 BFGS: 243 15:33:56 -9.456678 0.000728 BFGS: 244 15:33:56 -9.456678 0.000724 BFGS: 245 15:33:56 -9.456678 0.000709 BFGS: 246 15:33:57 -9.456679 0.000669 BFGS: 247 15:33:57 -9.456680 0.000591 BFGS: 248 15:33:57 -9.456681 0.000498 BFGS: 249 15:33:57 -9.456681 0.000453 BFGS: 250 15:33:57 -9.456681 0.000452 BFGS: 251 15:33:57 -9.456681 0.000456 BFGS: 252 15:33:57 -9.456681 0.000461 BFGS: 253 15:33:57 -9.456682 0.000459 BFGS: 254 15:33:57 -9.456682 0.000434 BFGS: 255 15:33:57 -9.456683 0.000374 BFGS: 256 15:33:57 -9.456683 0.000349 BFGS: 257 15:33:57 -9.456684 0.000338 BFGS: 258 15:33:57 -9.456684 0.000350 BFGS: 259 15:33:58 -9.456684 0.000349 BFGS: 260 15:33:58 -9.456684 0.000340 BFGS: 261 15:33:58 -9.456684 0.000314 BFGS: 262 15:33:58 -9.456684 0.000334 BFGS: 263 15:33:58 -9.456685 0.000280 BFGS: 264 15:33:58 -9.456685 0.000165 BFGS: 265 15:33:58 -9.456685 0.000146 BFGS: 266 15:33:58 -9.456685 0.000149 BFGS: 267 15:33:58 -9.456685 0.000148 BFGS: 268 15:33:58 -9.456685 0.000138 BFGS: 269 15:33:58 -9.456685 0.000112 BFGS: 270 15:33:59 -9.456685 0.000083 BFGS: 271 15:33:59 -9.456685 0.000061 BFGS: 272 15:33:59 -9.456685 0.000044 BFGS: 273 15:33:59 -9.456685 0.000037 BFGS: 274 15:33:59 -9.456685 0.000035 BFGS: 275 15:33:59 -9.456685 0.000032 BFGS: 276 15:33:59 -9.456685 0.000026 BFGS: 277 15:33:59 -9.456685 0.000020 BFGS: 278 15:33:59 -9.456685 0.000016 BFGS: 279 15:33:59 -9.456685 0.000009 BFGS: 280 15:33:59 -9.456685 0.000009 BFGS: 281 15:33:59 -9.456685 0.000009 BFGS: 282 15:33:59 -9.456685 0.000010 BFGS: 283 15:34:00 -9.456685 0.000010 BFGS: 284 15:34:00 -9.456685 0.000008 BFGS: 285 15:34:00 -9.456685 0.000004 BFGS: 286 15:34:00 -9.456685 0.000002 BFGS: 287 15:34:00 -9.456685 0.000001 BFGS: 288 15:34:00 -9.456685 0.000001 BFGS: 289 15:34:00 -9.456685 0.000001 BFGS: 290 15:34:00 -9.456685 0.000001 BFGS: 291 15:34:00 -9.456685 0.000001 BFGS: 292 15:34:00 -9.456685 0.000001 BFGS: 293 15:34:00 -9.456685 0.000001 BFGS: 294 15:34:01 -9.456685 0.000000 BFGS: 295 15:34:01 -9.456685 0.000000 BFGS: 296 15:34:01 -9.456685 0.000000 Minimization converged after 296 steps. Maximum force component: 6.51498043973417e-09 eV/Angstrom Maximum stress component: 3.134415442094806e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.16316522 0.63908934 0.72771258] [0.83683478 0.63908934 0.77228742] [0.83683478 0.36091066 0.27228742] [0.16316522 0.36091066 0.22771258] [0.07406945 0.4147312 0.61142186] [0.92593055 0.4147312 0.88857814] [0.92593055 0.5852688 0.38857814] [0.07406945 0.5852688 0.11142186] [0.60921029 0.53086355 0.44042092] [0.39078971 0.53086355 0.05957908] [0.39078971 0.46913645 0.55957908] [0.60921029 0.46913645 0.94042092] [0.70236741 0.30424392 0.58570861] [0.29763259 0.30424392 0.91429139] [0.29763259 0.69575608 0.41429139] [0.70236741 0.69575608 0.08570861] [0.81268553 0.19620907 0.88344808] [0.18731447 0.19620907 0.61655192] [0.18731447 0.80379093 0.11655192] [0.81268553 0.80379093 0.38344808] [0.89087537 0.96904858 0.82519821] [0.10912463 0.96904858 0.67480179] [0.10912463 0.03095142 0.17480179] [0.89087537 0.03095142 0.32519821] [0.42908673 0.1021113 0.53205585] [0.57091327 0.1021113 0.96794415] [0.57091327 0.8978887 0.46794415] [0.42908673 0.8978887 0.03205585] [0.3290204 0.88570417 0.5686368 ] [0.6709796 0.88570417 0.9313632 ] [0.6709796 0.11429583 0.4313632 ] [0.3290204 0.11429583 0.0686368 ]] cellpar = Cell([[8.216914311754403, -3.760856606295342e-18, 0.7875128475575597], [-6.046620381867413e-18, 13.391775430953645, -2.434944646027629e-17], [-10.097182563654473, -1.033086294774032e-17, 7.2185724446851065]]) forces = [[ 3.87246479e-10 2.08726589e-09 2.27517403e-09] [-3.87246479e-10 2.08726589e-09 -2.27517403e-09] [-3.87246479e-10 -2.08726589e-09 -2.27517403e-09] [ 3.87246479e-10 -2.08726589e-09 2.27517403e-09] [ 1.96260106e-10 -3.04146612e-09 8.89136688e-10] [-1.96260106e-10 -3.04146612e-09 -8.89136688e-10] [-1.96260106e-10 3.04146612e-09 -8.89136688e-10] [ 1.96260106e-10 3.04146612e-09 8.89136688e-10] [ 3.44665531e-09 1.74494618e-09 -1.79562268e-09] [-3.44665531e-09 1.74494618e-09 1.79562268e-09] [-3.44665531e-09 -1.74494618e-09 1.79562268e-09] [ 3.44665531e-09 -1.74494618e-09 -1.79562268e-09] [ 1.72691949e-09 -9.76252247e-10 -1.95918484e-09] [-1.72691949e-09 -9.76252247e-10 1.95918484e-09] [-1.72691949e-09 9.76252247e-10 1.95918484e-09] [ 1.72691949e-09 9.76252247e-10 -1.95918484e-09] [-2.29419470e-09 -2.42175752e-10 2.79357824e-09] [ 2.29419470e-09 -2.42175752e-10 -2.79357824e-09] [ 2.29419470e-09 2.42175752e-10 -2.79357824e-09] [-2.29419470e-09 2.42175752e-10 2.79357824e-09] [-6.51498044e-09 2.50175570e-09 2.96850337e-09] [ 6.51498044e-09 2.50175570e-09 -2.96850337e-09] [ 6.51498044e-09 -2.50175570e-09 -2.96850337e-09] [-6.51498044e-09 -2.50175570e-09 2.96850337e-09] [-2.07636491e-09 -1.86711832e-09 1.00475165e-09] [ 2.07636491e-09 -1.86711832e-09 -1.00475165e-09] [ 2.07636491e-09 1.86711832e-09 -1.00475165e-09] [-2.07636491e-09 1.86711832e-09 1.00475165e-09] [-1.67690284e-09 1.63466016e-09 9.66534378e-10] [ 1.67690284e-09 1.63466016e-09 -9.66534378e-10] [ 1.67690284e-09 -1.63466016e-09 -9.66534378e-10] [-1.67690284e-09 -1.63466016e-09 9.66534378e-10]] stress = [ 1.55803344e-11 9.32241686e-12 -3.13441544e-11 -5.36874567e-31 4.26108312e-12 9.82743260e-32] energy per atom = -0.2955214202162136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0