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 16:23:36 39.578424 5.3970 BFGS: 1 16:23:37 31.466785 4.5624 BFGS: 2 16:23:37 24.640134 3.8567 BFGS: 3 16:23:37 18.923487 3.2488 BFGS: 4 16:23:37 14.154371 2.7353 BFGS: 5 16:23:37 10.203721 2.2938 BFGS: 6 16:23:37 6.943945 1.9151 BFGS: 7 16:23:37 4.264953 1.5923 BFGS: 8 16:23:37 2.071836 1.3183 BFGS: 9 16:23:37 0.283260 1.0851 BFGS: 10 16:23:37 -1.168723 0.8961 BFGS: 11 16:23:37 -2.339030 0.7361 BFGS: 12 16:23:37 -3.269083 0.6000 BFGS: 13 16:23:37 -3.991879 0.4850 BFGS: 14 16:23:37 -4.536405 0.3895 BFGS: 15 16:23:37 -4.926721 0.3140 BFGS: 16 16:23:37 -5.184251 0.3272 BFGS: 17 16:23:37 -5.330799 0.3688 BFGS: 18 16:23:37 -5.391853 0.3922 BFGS: 19 16:23:37 -5.430455 0.4010 BFGS: 20 16:23:37 -5.545529 0.4123 BFGS: 21 16:23:37 -5.677341 0.4138 BFGS: 22 16:23:37 -5.807925 0.4114 BFGS: 23 16:23:37 -5.942331 0.4083 BFGS: 24 16:23:37 -6.080277 0.4052 BFGS: 25 16:23:37 -6.219701 0.4022 BFGS: 26 16:23:38 -6.357345 0.3986 BFGS: 27 16:23:38 -6.489015 0.3939 BFGS: 28 16:23:38 -6.610163 0.3875 BFGS: 29 16:23:38 -6.716813 0.3790 BFGS: 30 16:23:38 -6.806420 0.3684 BFGS: 31 16:23:38 -6.878324 0.3561 BFGS: 32 16:23:38 -6.933917 0.3422 BFGS: 33 16:23:38 -6.976846 0.3277 BFGS: 34 16:23:38 -7.013307 0.3131 BFGS: 35 16:23:38 -7.051142 0.3259 BFGS: 36 16:23:38 -7.096529 0.3396 BFGS: 37 16:23:38 -7.152248 0.3469 BFGS: 38 16:23:38 -7.218847 0.3477 BFGS: 39 16:23:38 -7.295883 0.3423 BFGS: 40 16:23:38 -7.382409 0.3307 BFGS: 41 16:23:38 -7.476988 0.3128 BFGS: 42 16:23:38 -7.577509 0.2887 BFGS: 43 16:23:38 -7.680862 0.2582 BFGS: 44 16:23:38 -7.782458 0.2510 BFGS: 45 16:23:38 -7.875416 0.2325 BFGS: 46 16:23:38 -7.940531 0.2323 BFGS: 47 16:23:38 -7.981317 0.2990 BFGS: 48 16:23:38 -8.005515 0.3071 BFGS: 49 16:23:38 -8.058504 0.2825 BFGS: 50 16:23:38 -8.126061 0.2801 BFGS: 51 16:23:38 -8.190736 0.2858 BFGS: 52 16:23:38 -8.242187 0.2858 BFGS: 53 16:23:38 -8.286510 0.2834 BFGS: 54 16:23:38 -8.325992 0.2795 BFGS: 55 16:23:38 -8.361521 0.2746 BFGS: 56 16:23:38 -8.393511 0.2690 BFGS: 57 16:23:38 -8.422202 0.2628 BFGS: 58 16:23:38 -8.447780 0.2562 BFGS: 59 16:23:38 -8.470436 0.2492 BFGS: 60 16:23:38 -8.490388 0.2420 BFGS: 61 16:23:38 -8.507904 0.2347 BFGS: 62 16:23:38 -8.523312 0.2274 BFGS: 63 16:23:38 -8.537013 0.2202 BFGS: 64 16:23:38 -8.549488 0.2132 BFGS: 65 16:23:38 -8.561212 0.2064 BFGS: 66 16:23:38 -8.572758 0.2002 BFGS: 67 16:23:38 -8.584684 0.1945 BFGS: 68 16:23:38 -8.597453 0.1894 BFGS: 69 16:23:38 -8.611413 0.1848 BFGS: 70 16:23:38 -8.626791 0.1809 BFGS: 71 16:23:38 -8.643720 0.1834 BFGS: 72 16:23:38 -8.662259 0.1859 BFGS: 73 16:23:39 -8.682399 0.1867 BFGS: 74 16:23:39 -8.704074 0.1856 BFGS: 75 16:23:39 -8.727148 0.1824 BFGS: 76 16:23:39 -8.751402 0.1768 BFGS: 77 16:23:39 -8.776509 0.1685 BFGS: 78 16:23:39 -8.801986 0.1673 BFGS: 79 16:23:39 -8.827142 0.1679 BFGS: 80 16:23:39 -8.850961 0.1697 BFGS: 81 16:23:39 -8.871902 0.1743 BFGS: 82 16:23:39 -8.883975 0.1812 BFGS: 83 16:23:39 -8.904033 0.1954 BFGS: 84 16:23:39 -8.928628 0.2104 BFGS: 85 16:23:39 -8.964706 0.2245 BFGS: 86 16:23:39 -9.000530 0.2256 BFGS: 87 16:23:39 -9.020356 0.2206 BFGS: 88 16:23:39 -9.036556 0.2143 BFGS: 89 16:23:39 -9.050876 0.2076 BFGS: 90 16:23:39 -9.063830 0.2006 BFGS: 91 16:23:39 -9.075621 0.1935 BFGS: 92 16:23:39 -9.086345 0.1862 BFGS: 93 16:23:39 -9.096061 0.1788 BFGS: 94 16:23:39 -9.104811 0.1714 BFGS: 95 16:23:39 -9.112639 0.1639 BFGS: 96 16:23:39 -9.119595 0.1563 BFGS: 97 16:23:39 -9.125743 0.1488 BFGS: 98 16:23:39 -9.131162 0.1412 BFGS: 99 16:23:39 -9.135958 0.1338 BFGS: 100 16:23:39 -9.140269 0.1264 BFGS: 101 16:23:39 -9.144267 0.1194 BFGS: 102 16:23:39 -9.148169 0.1233 BFGS: 103 16:23:39 -9.152220 0.1270 BFGS: 104 16:23:39 -9.156680 0.1302 BFGS: 105 16:23:39 -9.161803 0.1327 BFGS: 106 16:23:39 -9.167831 0.1342 BFGS: 107 16:23:40 -9.175009 0.1342 BFGS: 108 16:23:40 -9.183599 0.1322 BFGS: 109 16:23:40 -9.193915 0.1266 BFGS: 110 16:23:40 -9.205072 0.1143 BFGS: 111 16:23:40 -9.211525 0.1007 BFGS: 112 16:23:40 -9.215976 0.0896 BFGS: 113 16:23:40 -9.219214 0.0850 BFGS: 114 16:23:40 -9.222720 0.0933 BFGS: 115 16:23:40 -9.227284 0.0988 BFGS: 116 16:23:40 -9.236381 0.1008 BFGS: 117 16:23:40 -9.244754 0.0963 BFGS: 118 16:23:40 -9.250727 0.0911 BFGS: 119 16:23:40 -9.255875 0.0857 BFGS: 120 16:23:40 -9.260489 0.0802 BFGS: 121 16:23:40 -9.264668 0.0747 BFGS: 122 16:23:40 -9.268469 0.0768 BFGS: 123 16:23:40 -9.271937 0.0787 BFGS: 124 16:23:40 -9.275123 0.0801 BFGS: 125 16:23:40 -9.278079 0.0810 BFGS: 126 16:23:40 -9.280863 0.0814 BFGS: 127 16:23:40 -9.283539 0.0813 BFGS: 128 16:23:40 -9.286172 0.0808 BFGS: 129 16:23:40 -9.288829 0.0798 BFGS: 130 16:23:40 -9.291575 0.0782 BFGS: 131 16:23:40 -9.294468 0.0760 BFGS: 132 16:23:41 -9.297561 0.0737 BFGS: 133 16:23:41 -9.300896 0.0743 BFGS: 134 16:23:41 -9.304508 0.0748 BFGS: 135 16:23:41 -9.308424 0.0752 BFGS: 136 16:23:41 -9.312662 0.0754 BFGS: 137 16:23:41 -9.317229 0.0780 BFGS: 138 16:23:41 -9.322126 0.0824 BFGS: 139 16:23:41 -9.327339 0.0867 BFGS: 140 16:23:41 -9.332841 0.0908 BFGS: 141 16:23:41 -9.338588 0.0947 BFGS: 142 16:23:41 -9.344512 0.0982 BFGS: 143 16:23:41 -9.350321 0.1009 BFGS: 144 16:23:41 -9.355609 0.1023 BFGS: 145 16:23:41 -9.360402 0.1017 BFGS: 146 16:23:41 -9.365067 0.0970 BFGS: 147 16:23:41 -9.369517 0.0906 BFGS: 148 16:23:41 -9.375733 0.0972 BFGS: 149 16:23:41 -9.382059 0.0964 BFGS: 150 16:23:41 -9.389976 0.0895 BFGS: 151 16:23:41 -9.402446 0.0695 BFGS: 152 16:23:41 -9.410792 0.0648 BFGS: 153 16:23:41 -9.414808 0.0600 BFGS: 154 16:23:41 -9.418114 0.0553 BFGS: 155 16:23:41 -9.421027 0.0506 BFGS: 156 16:23:41 -9.423626 0.0474 BFGS: 157 16:23:41 -9.425939 0.0466 BFGS: 158 16:23:41 -9.427978 0.0456 BFGS: 159 16:23:41 -9.429759 0.0444 BFGS: 160 16:23:41 -9.431297 0.0430 BFGS: 161 16:23:41 -9.432619 0.0412 BFGS: 162 16:23:41 -9.433762 0.0391 BFGS: 163 16:23:41 -9.434791 0.0380 BFGS: 164 16:23:41 -9.435815 0.0376 BFGS: 165 16:23:41 -9.437019 0.0365 BFGS: 166 16:23:41 -9.438726 0.0340 BFGS: 167 16:23:41 -9.441459 0.0303 BFGS: 168 16:23:41 -9.444363 0.0308 BFGS: 169 16:23:42 -9.445996 0.0302 BFGS: 170 16:23:42 -9.446811 0.0272 BFGS: 171 16:23:42 -9.447249 0.0231 BFGS: 172 16:23:42 -9.447426 0.0218 BFGS: 173 16:23:42 -9.447752 0.0215 BFGS: 174 16:23:42 -9.448394 0.0214 BFGS: 175 16:23:42 -9.449357 0.0217 BFGS: 176 16:23:42 -9.450255 0.0222 BFGS: 177 16:23:42 -9.450695 0.0223 BFGS: 178 16:23:42 -9.450869 0.0220 BFGS: 179 16:23:42 -9.451008 0.0215 BFGS: 180 16:23:42 -9.451244 0.0206 BFGS: 181 16:23:42 -9.451638 0.0192 BFGS: 182 16:23:42 -9.452175 0.0175 BFGS: 183 16:23:42 -9.452643 0.0165 BFGS: 184 16:23:42 -9.452861 0.0167 BFGS: 185 16:23:42 -9.452930 0.0172 BFGS: 186 16:23:42 -9.452976 0.0175 BFGS: 187 16:23:42 -9.453061 0.0177 BFGS: 188 16:23:42 -9.453230 0.0175 BFGS: 189 16:23:42 -9.453536 0.0163 BFGS: 190 16:23:42 -9.453910 0.0137 BFGS: 191 16:23:42 -9.454149 0.0111 BFGS: 192 16:23:42 -9.454224 0.0118 BFGS: 193 16:23:42 -9.454252 0.0123 BFGS: 194 16:23:42 -9.454297 0.0127 BFGS: 195 16:23:42 -9.454400 0.0130 BFGS: 196 16:23:42 -9.454614 0.0129 BFGS: 197 16:23:42 -9.454960 0.0113 BFGS: 198 16:23:42 -9.455304 0.0084 BFGS: 199 16:23:42 -9.455471 0.0072 BFGS: 200 16:23:42 -9.455518 0.0069 BFGS: 201 16:23:42 -9.455543 0.0067 BFGS: 202 16:23:42 -9.455591 0.0066 BFGS: 203 16:23:42 -9.455679 0.0070 BFGS: 204 16:23:42 -9.455823 0.0077 BFGS: 205 16:23:43 -9.455975 0.0067 BFGS: 206 16:23:43 -9.456062 0.0061 BFGS: 207 16:23:43 -9.456090 0.0059 BFGS: 208 16:23:43 -9.456101 0.0054 BFGS: 209 16:23:43 -9.456119 0.0057 BFGS: 210 16:23:43 -9.456154 0.0058 BFGS: 211 16:23:43 -9.456218 0.0054 BFGS: 212 16:23:43 -9.456302 0.0042 BFGS: 213 16:23:43 -9.456362 0.0041 BFGS: 214 16:23:43 -9.456381 0.0037 BFGS: 215 16:23:43 -9.456387 0.0034 BFGS: 216 16:23:43 -9.456393 0.0032 BFGS: 217 16:23:43 -9.456408 0.0029 BFGS: 218 16:23:43 -9.456436 0.0027 BFGS: 219 16:23:43 -9.456474 0.0031 BFGS: 220 16:23:43 -9.456502 0.0036 BFGS: 221 16:23:43 -9.456511 0.0038 BFGS: 222 16:23:43 -9.456515 0.0037 BFGS: 223 16:23:43 -9.456521 0.0035 BFGS: 224 16:23:43 -9.456535 0.0030 BFGS: 225 16:23:43 -9.456563 0.0027 BFGS: 226 16:23:43 -9.456603 0.0030 BFGS: 227 16:23:43 -9.456634 0.0022 BFGS: 228 16:23:43 -9.456644 0.0018 BFGS: 229 16:23:43 -9.456645 0.0016 BFGS: 230 16:23:43 -9.456647 0.0016 BFGS: 231 16:23:43 -9.456649 0.0014 BFGS: 232 16:23:43 -9.456655 0.0011 BFGS: 233 16:23:43 -9.456663 0.0013 BFGS: 234 16:23:43 -9.456669 0.0009 BFGS: 235 16:23:43 -9.456672 0.0010 BFGS: 236 16:23:43 -9.456672 0.0009 BFGS: 237 16:23:43 -9.456672 0.0009 BFGS: 238 16:23:43 -9.456673 0.0007 BFGS: 239 16:23:44 -9.456675 0.0007 BFGS: 240 16:23:44 -9.456676 0.0007 BFGS: 241 16:23:44 -9.456677 0.0007 BFGS: 242 16:23:44 -9.456678 0.0007 BFGS: 243 16:23:44 -9.456678 0.0007 BFGS: 244 16:23:44 -9.456678 0.0007 BFGS: 245 16:23:44 -9.456678 0.0007 BFGS: 246 16:23:44 -9.456679 0.0007 BFGS: 247 16:23:44 -9.456680 0.0006 BFGS: 248 16:23:44 -9.456681 0.0005 BFGS: 249 16:23:44 -9.456681 0.0005 BFGS: 250 16:23:44 -9.456681 0.0005 BFGS: 251 16:23:44 -9.456681 0.0005 BFGS: 252 16:23:44 -9.456681 0.0005 BFGS: 253 16:23:44 -9.456682 0.0005 BFGS: 254 16:23:44 -9.456682 0.0004 BFGS: 255 16:23:44 -9.456683 0.0004 BFGS: 256 16:23:44 -9.456683 0.0003 BFGS: 257 16:23:44 -9.456684 0.0003 BFGS: 258 16:23:44 -9.456684 0.0003 BFGS: 259 16:23:44 -9.456684 0.0003 BFGS: 260 16:23:44 -9.456684 0.0003 BFGS: 261 16:23:44 -9.456684 0.0003 BFGS: 262 16:23:45 -9.456684 0.0003 BFGS: 263 16:23:45 -9.456685 0.0003 BFGS: 264 16:23:45 -9.456685 0.0002 BFGS: 265 16:23:45 -9.456685 0.0001 BFGS: 266 16:23:45 -9.456685 0.0001 BFGS: 267 16:23:45 -9.456685 0.0001 BFGS: 268 16:23:45 -9.456685 0.0001 BFGS: 269 16:23:45 -9.456685 0.0001 BFGS: 270 16:23:45 -9.456685 0.0001 BFGS: 271 16:23:45 -9.456685 0.0001 BFGS: 272 16:23:45 -9.456685 0.0000 BFGS: 273 16:23:45 -9.456685 0.0000 BFGS: 274 16:23:45 -9.456685 0.0000 BFGS: 275 16:23:45 -9.456685 0.0000 BFGS: 276 16:23:45 -9.456685 0.0000 BFGS: 277 16:23:45 -9.456685 0.0000 BFGS: 278 16:23:45 -9.456685 0.0000 BFGS: 279 16:23:45 -9.456685 0.0000 BFGS: 280 16:23:45 -9.456685 0.0000 BFGS: 281 16:23:45 -9.456685 0.0000 BFGS: 282 16:23:45 -9.456685 0.0000 BFGS: 283 16:23:45 -9.456685 0.0000 BFGS: 284 16:23:45 -9.456685 0.0000 BFGS: 285 16:23:45 -9.456685 0.0000 BFGS: 286 16:23:45 -9.456685 0.0000 BFGS: 287 16:23:45 -9.456685 0.0000 BFGS: 288 16:23:45 -9.456685 0.0000 BFGS: 289 16:23:45 -9.456685 0.0000 BFGS: 290 16:23:45 -9.456685 0.0000 BFGS: 291 16:23:45 -9.456685 0.0000 BFGS: 292 16:23:45 -9.456685 0.0000 BFGS: 293 16:23:45 -9.456685 0.0000 BFGS: 294 16:23:46 -9.456685 0.0000 BFGS: 295 16:23:46 -9.456685 0.0000 BFGS: 296 16:23:46 -9.456685 0.0000 Minimization converged after 296 steps. Maximum force component: 6.5149741921275765e-09 eV/Angstrom Maximum stress component: 3.134400757222364e-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([[8.216914311755124, 5.569530409219218e-18, 0.7875128475501654], [9.348962741915434e-18, 13.391775430953643, 2.844794880152306e-17], [-10.097182563647985, 1.0766064975316713e-17, 7.218572444694195]]) forces = [[ 3.87258591e-10 2.08726481e-09 2.27517031e-09] [-3.87258591e-10 2.08726481e-09 -2.27517031e-09] [-3.87258591e-10 -2.08726481e-09 -2.27517031e-09] [ 3.87258591e-10 -2.08726481e-09 2.27517031e-09] [ 1.96272909e-10 -3.04145755e-09 8.89126039e-10] [-1.96272909e-10 -3.04145755e-09 -8.89126039e-10] [-1.96272909e-10 3.04145755e-09 -8.89126039e-10] [ 1.96272909e-10 3.04145755e-09 8.89126039e-10] [ 3.44666580e-09 1.74494578e-09 -1.79562787e-09] [-3.44666580e-09 1.74494578e-09 1.79562787e-09] [-3.44666580e-09 -1.74494578e-09 1.79562787e-09] [ 3.44666580e-09 -1.74494578e-09 -1.79562787e-09] [ 1.72692138e-09 -9.76256687e-10 -1.95919023e-09] [-1.72692138e-09 -9.76256687e-10 1.95919023e-09] [-1.72692138e-09 9.76256687e-10 1.95919023e-09] [ 1.72692138e-09 9.76256687e-10 -1.95919023e-09] [-2.29419466e-09 -2.42177874e-10 2.79358138e-09] [ 2.29419466e-09 -2.42177874e-10 -2.79358138e-09] [ 2.29419466e-09 2.42177874e-10 -2.79358138e-09] [-2.29419466e-09 2.42177874e-10 2.79358138e-09] [-6.51497419e-09 2.50175472e-09 2.96850618e-09] [ 6.51497419e-09 2.50175472e-09 -2.96850618e-09] [ 6.51497419e-09 -2.50175472e-09 -2.96850618e-09] [-6.51497419e-09 -2.50175472e-09 2.96850618e-09] [-2.07636420e-09 -1.86711829e-09 1.00474662e-09] [ 2.07636420e-09 -1.86711829e-09 -1.00474662e-09] [ 2.07636420e-09 1.86711829e-09 -1.00474662e-09] [-2.07636420e-09 1.86711829e-09 1.00474662e-09] [-1.67690446e-09 1.63465775e-09 9.66527052e-10] [ 1.67690446e-09 1.63465775e-09 -9.66527052e-10] [ 1.67690446e-09 -1.63465775e-09 -9.66527052e-10] [-1.67690446e-09 -1.63465775e-09 9.66527052e-10]] stress = [ 1.55805024e-11 9.32249284e-12 -3.13440076e-11 8.30127602e-31 4.26115097e-12 -1.51971741e-31] energy per atom = -0.29552142021621336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0