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_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== 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 09:38:51 82.222260 4.503318 BFGS: 1 09:38:51 75.609836 4.169801 BFGS: 2 09:38:51 69.654375 3.864635 BFGS: 3 09:38:51 64.294834 3.577419 BFGS: 4 09:38:51 59.470823 3.295182 BFGS: 5 09:38:51 55.134816 3.003679 BFGS: 6 09:38:51 51.225923 2.789225 BFGS: 7 09:38:51 47.772372 2.672272 BFGS: 8 09:38:51 44.802043 2.609108 BFGS: 9 09:38:51 42.249615 2.576918 BFGS: 10 09:38:51 40.068417 2.544580 BFGS: 11 09:38:51 38.187859 2.512537 BFGS: 12 09:38:51 36.550259 2.481499 BFGS: 13 09:38:51 35.111780 2.451908 BFGS: 14 09:38:51 33.838552 2.423871 BFGS: 15 09:38:51 32.704028 2.398729 BFGS: 16 09:38:51 31.687682 2.376198 BFGS: 17 09:38:51 30.772438 2.354645 BFGS: 18 09:38:51 29.943461 2.333072 BFGS: 19 09:38:51 29.188133 2.311077 BFGS: 20 09:38:51 28.495912 2.288544 BFGS: 21 09:38:51 27.858118 2.265538 BFGS: 22 09:38:51 27.267847 2.242180 BFGS: 23 09:38:51 26.719502 2.218479 BFGS: 24 09:38:51 26.208202 2.194384 BFGS: 25 09:38:52 25.729602 2.169846 BFGS: 26 09:38:52 25.279871 2.144848 BFGS: 27 09:38:52 24.855676 2.119408 BFGS: 28 09:38:52 24.454148 2.093579 BFGS: 29 09:38:52 24.072815 2.067448 BFGS: 30 09:38:52 23.709550 2.041139 BFGS: 31 09:38:52 23.362507 2.014806 BFGS: 32 09:38:52 23.030076 1.988632 BFGS: 33 09:38:52 22.710835 1.962804 BFGS: 34 09:38:52 22.403518 1.937471 BFGS: 35 09:38:52 22.106985 1.912685 BFGS: 36 09:38:52 21.820212 1.888366 BFGS: 37 09:38:52 21.542273 1.864413 BFGS: 38 09:38:52 21.272325 1.840874 BFGS: 39 09:38:52 21.009591 1.819713 BFGS: 40 09:38:52 20.753354 1.799819 BFGS: 41 09:38:52 20.502958 1.780468 BFGS: 42 09:38:52 20.257821 1.761823 BFGS: 43 09:38:52 20.017445 1.744009 BFGS: 44 09:38:52 19.781406 1.727110 BFGS: 45 09:38:52 19.549337 1.711168 BFGS: 46 09:38:52 19.320926 1.696126 BFGS: 47 09:38:52 19.095923 1.681774 BFGS: 48 09:38:52 18.874133 1.667815 BFGS: 49 09:38:52 18.655401 1.654031 BFGS: 50 09:38:52 18.439587 1.640318 BFGS: 51 09:38:52 18.226565 1.626621 BFGS: 52 09:38:52 18.016216 1.612894 BFGS: 53 09:38:52 17.808429 1.599085 BFGS: 54 09:38:52 17.603099 1.585142 BFGS: 55 09:38:52 17.400130 1.571013 BFGS: 56 09:38:52 17.199430 1.556650 BFGS: 57 09:38:52 17.000913 1.542009 BFGS: 58 09:38:52 16.804498 1.527052 BFGS: 59 09:38:52 16.610109 1.511748 BFGS: 60 09:38:52 16.417671 1.496073 BFGS: 61 09:38:53 16.227109 1.480017 BFGS: 62 09:38:53 16.038346 1.463578 BFGS: 63 09:38:53 15.851301 1.446769 BFGS: 64 09:38:53 15.665889 1.429617 BFGS: 65 09:38:53 15.482022 1.412170 BFGS: 66 09:38:53 15.299606 1.394498 BFGS: 67 09:38:53 15.118545 1.376698 BFGS: 68 09:38:53 14.938740 1.358899 BFGS: 69 09:38:53 14.760096 1.341259 BFGS: 70 09:38:53 14.582523 1.323963 BFGS: 71 09:38:53 14.405945 1.307197 BFGS: 72 09:38:53 14.230303 1.291108 BFGS: 73 09:38:53 14.055560 1.275731 BFGS: 74 09:38:53 13.881702 1.260919 BFGS: 75 09:38:53 13.708723 1.246437 BFGS: 76 09:38:53 13.536592 1.232185 BFGS: 77 09:38:53 13.365267 1.218194 BFGS: 78 09:38:53 13.194708 1.204505 BFGS: 79 09:38:53 13.024883 1.191150 BFGS: 80 09:38:53 12.855770 1.178151 BFGS: 81 09:38:53 12.687357 1.165513 BFGS: 82 09:38:53 12.519642 1.153225 BFGS: 83 09:38:53 12.352635 1.141265 BFGS: 84 09:38:53 12.186355 1.129617 BFGS: 85 09:38:53 12.020827 1.118271 BFGS: 86 09:38:53 11.856076 1.107218 BFGS: 87 09:38:53 11.692127 1.096446 BFGS: 88 09:38:53 11.529007 1.085937 BFGS: 89 09:38:53 11.366736 1.075672 BFGS: 90 09:38:53 11.205333 1.065633 BFGS: 91 09:38:53 11.044813 1.055804 BFGS: 92 09:38:53 10.885191 1.046170 BFGS: 93 09:38:53 10.726479 1.036715 BFGS: 94 09:38:53 10.568690 1.027422 BFGS: 95 09:38:53 10.411836 1.018268 BFGS: 96 09:38:53 10.255927 1.009225 BFGS: 97 09:38:53 10.100970 1.000261 BFGS: 98 09:38:53 9.946967 0.991343 BFGS: 99 09:38:53 9.793918 0.982438 BFGS: 100 09:38:53 9.641821 0.973520 BFGS: 101 09:38:53 9.490673 0.964565 BFGS: 102 09:38:53 9.340473 0.955564 BFGS: 103 09:38:53 9.191221 0.946509 BFGS: 104 09:38:53 9.042915 0.937398 BFGS: 105 09:38:53 8.895557 0.928231 BFGS: 106 09:38:53 8.749147 0.919005 BFGS: 107 09:38:53 8.603688 0.909720 BFGS: 108 09:38:53 8.459181 0.900375 BFGS: 109 09:38:54 8.315632 0.890970 BFGS: 110 09:38:54 8.173044 0.881504 BFGS: 111 09:38:54 8.031424 0.871978 BFGS: 112 09:38:54 7.890780 0.862391 BFGS: 113 09:38:54 7.751120 0.852744 BFGS: 114 09:38:54 7.612455 0.843038 BFGS: 115 09:38:54 7.474797 0.833274 BFGS: 116 09:38:54 7.338160 0.823452 BFGS: 117 09:38:54 7.202560 0.813576 BFGS: 118 09:38:54 7.068015 0.803645 BFGS: 119 09:38:54 6.934543 0.793663 BFGS: 120 09:38:54 6.802167 0.783631 BFGS: 121 09:38:54 6.670909 0.773552 BFGS: 122 09:38:54 6.540794 0.763430 BFGS: 123 09:38:54 6.411849 0.753267 BFGS: 124 09:38:54 6.284101 0.743067 BFGS: 125 09:38:54 6.157580 0.732836 BFGS: 126 09:38:54 6.032315 0.722577 BFGS: 127 09:38:54 5.908337 0.712298 BFGS: 128 09:38:54 5.785677 0.702005 BFGS: 129 09:38:54 5.664366 0.691705 BFGS: 130 09:38:54 5.544436 0.681408 BFGS: 131 09:38:54 5.425916 0.671122 BFGS: 132 09:38:54 5.308835 0.660858 BFGS: 133 09:38:54 5.193220 0.650626 BFGS: 134 09:38:54 5.079098 0.640436 BFGS: 135 09:38:54 4.966489 0.630299 BFGS: 136 09:38:54 4.855414 0.621644 BFGS: 137 09:38:54 4.745885 0.615023 BFGS: 138 09:38:54 4.637914 0.608464 BFGS: 139 09:38:54 4.531506 0.601951 BFGS: 140 09:38:54 4.426658 0.595465 BFGS: 141 09:38:54 4.323368 0.588992 BFGS: 142 09:38:54 4.221623 0.582518 BFGS: 143 09:38:54 4.121414 0.576037 BFGS: 144 09:38:54 4.022724 0.569542 BFGS: 145 09:38:54 3.925541 0.563030 BFGS: 146 09:38:54 3.829848 0.556497 BFGS: 147 09:38:54 3.735630 0.549942 BFGS: 148 09:38:54 3.642869 0.543365 BFGS: 149 09:38:54 3.551548 0.536768 BFGS: 150 09:38:54 3.461647 0.530156 BFGS: 151 09:38:55 3.373144 0.523536 BFGS: 152 09:38:55 3.286016 0.516919 BFGS: 153 09:38:55 3.200239 0.510321 BFGS: 154 09:38:55 3.115786 0.503759 BFGS: 155 09:38:55 3.032630 0.497255 BFGS: 156 09:38:55 2.950742 0.490830 BFGS: 157 09:38:55 2.870094 0.484501 BFGS: 158 09:38:55 2.790659 0.478269 BFGS: 159 09:38:55 2.712417 0.472112 BFGS: 160 09:38:55 2.635354 0.465974 BFGS: 161 09:38:55 2.559463 0.459799 BFGS: 162 09:38:55 2.484746 0.453559 BFGS: 163 09:38:55 2.411202 0.447246 BFGS: 164 09:38:55 2.338835 0.440854 BFGS: 165 09:38:55 2.267647 0.434376 BFGS: 166 09:38:55 2.197643 0.427805 BFGS: 167 09:38:55 2.128830 0.421134 BFGS: 168 09:38:55 2.061213 0.414356 BFGS: 169 09:38:55 1.994801 0.407464 BFGS: 170 09:38:55 1.929604 0.400451 BFGS: 171 09:38:55 1.865630 0.393310 BFGS: 172 09:38:55 1.802890 0.386036 BFGS: 173 09:38:55 1.741395 0.378622 BFGS: 174 09:38:55 1.681155 0.371063 BFGS: 175 09:38:55 1.622183 0.363352 BFGS: 176 09:38:55 1.564490 0.355485 BFGS: 177 09:38:55 1.508088 0.347459 BFGS: 178 09:38:55 1.452988 0.339269 BFGS: 179 09:38:55 1.399202 0.330913 BFGS: 180 09:38:55 1.346739 0.322392 BFGS: 181 09:38:55 1.295608 0.313706 BFGS: 182 09:38:55 1.245818 0.304859 BFGS: 183 09:38:55 1.197371 0.295855 BFGS: 184 09:38:55 1.150271 0.286705 BFGS: 185 09:38:55 1.104516 0.277420 BFGS: 186 09:38:55 1.060101 0.268015 BFGS: 187 09:38:55 1.017016 0.258511 BFGS: 188 09:38:55 0.975246 0.248933 BFGS: 189 09:38:55 0.934770 0.242345 BFGS: 190 09:38:55 0.895563 0.239051 BFGS: 191 09:38:55 0.857593 0.235665 BFGS: 192 09:38:55 0.820822 0.232193 BFGS: 193 09:38:55 0.785209 0.232719 BFGS: 194 09:38:55 0.750706 0.234854 BFGS: 195 09:38:55 0.717262 0.236738 BFGS: 196 09:38:55 0.684823 0.238350 BFGS: 197 09:38:55 0.653335 0.239669 BFGS: 198 09:38:55 0.622743 0.240673 BFGS: 199 09:38:55 0.592993 0.241341 BFGS: 200 09:38:55 0.564036 0.241651 BFGS: 201 09:38:56 0.535829 0.241584 BFGS: 202 09:38:56 0.508338 0.241119 BFGS: 203 09:38:56 0.481538 0.240238 BFGS: 204 09:38:56 0.455414 0.238926 BFGS: 205 09:38:56 0.429953 0.237167 BFGS: 206 09:38:56 0.405148 0.234952 BFGS: 207 09:38:56 0.380993 0.232270 BFGS: 208 09:38:56 0.357482 0.229114 BFGS: 209 09:38:56 0.334615 0.225478 BFGS: 210 09:38:56 0.312392 0.221356 BFGS: 211 09:38:56 0.290817 0.216743 BFGS: 212 09:38:56 0.269894 0.211633 BFGS: 213 09:38:56 0.249630 0.206020 BFGS: 214 09:38:56 0.230033 0.199899 BFGS: 215 09:38:56 0.211113 0.193263 BFGS: 216 09:38:56 0.192884 0.186106 BFGS: 217 09:38:56 0.175360 0.178424 BFGS: 218 09:38:56 0.158560 0.170210 BFGS: 219 09:38:56 0.142507 0.161460 BFGS: 220 09:38:56 0.127223 0.152170 BFGS: 221 09:38:56 0.112739 0.142337 BFGS: 222 09:38:56 0.099084 0.131959 BFGS: 223 09:38:56 0.086293 0.121034 BFGS: 224 09:38:56 0.074400 0.109566 BFGS: 225 09:38:56 0.063441 0.104392 BFGS: 226 09:38:56 0.053447 0.100694 BFGS: 227 09:38:56 0.044447 0.096803 BFGS: 228 09:38:56 0.036461 0.092657 BFGS: 229 09:38:56 0.029497 0.088184 BFGS: 230 09:38:56 0.023543 0.083306 BFGS: 231 09:38:57 0.018562 0.077933 BFGS: 232 09:38:57 0.014488 0.071979 BFGS: 233 09:38:57 0.011220 0.065371 BFGS: 234 09:38:57 0.008632 0.058090 BFGS: 235 09:38:57 0.006587 0.050219 BFGS: 236 09:38:57 0.004960 0.041985 BFGS: 237 09:38:57 0.003656 0.034901 BFGS: 238 09:38:57 0.002616 0.027255 BFGS: 239 09:38:57 0.001807 0.020072 BFGS: 240 09:38:57 0.001203 0.013842 BFGS: 241 09:38:57 0.000774 0.010939 BFGS: 242 09:38:57 0.000484 0.008663 BFGS: 243 09:38:58 0.000300 0.006647 BFGS: 244 09:38:58 0.000188 0.004910 BFGS: 245 09:38:58 0.000120 0.003464 BFGS: 246 09:38:58 0.000078 0.002315 BFGS: 247 09:38:58 0.000050 0.001448 BFGS: 248 09:38:58 0.000033 0.001076 BFGS: 249 09:38:58 0.000022 0.000931 BFGS: 250 09:38:58 0.000015 0.000797 BFGS: 251 09:38:58 0.000011 0.000675 BFGS: 252 09:38:58 0.000009 0.000566 BFGS: 253 09:38:58 0.000007 0.000469 BFGS: 254 09:38:58 0.000005 0.000385 BFGS: 255 09:38:58 0.000004 0.000312 BFGS: 256 09:38:58 0.000003 0.000249 BFGS: 257 09:38:58 0.000002 0.000196 BFGS: 258 09:38:58 0.000002 0.000152 BFGS: 259 09:38:58 0.000001 0.000116 BFGS: 260 09:38:58 0.000001 0.000087 BFGS: 261 09:38:58 0.000001 0.000064 BFGS: 262 09:38:58 0.000000 0.000046 BFGS: 263 09:38:58 0.000000 0.000032 BFGS: 264 09:38:58 0.000000 0.000022 BFGS: 265 09:38:58 0.000000 0.000014 BFGS: 266 09:38:58 0.000000 0.000009 BFGS: 267 09:38:58 0.000000 0.000006 BFGS: 268 09:38:58 0.000000 0.000003 BFGS: 269 09:38:58 0.000000 0.000002 BFGS: 270 09:38:58 0.000000 0.000002 BFGS: 271 09:38:58 0.000000 0.000002 BFGS: 272 09:38:59 0.000000 0.000002 BFGS: 273 09:38:59 0.000000 0.000001 BFGS: 274 09:38:59 0.000000 0.000001 BFGS: 275 09:38:59 0.000000 0.000001 BFGS: 276 09:38:59 0.000000 0.000001 BFGS: 277 09:38:59 0.000000 0.000001 BFGS: 278 09:38:59 0.000000 0.000001 BFGS: 279 09:38:59 0.000000 0.000001 BFGS: 280 09:38:59 0.000000 0.000001 BFGS: 281 09:38:59 0.000000 0.000001 BFGS: 282 09:38:59 0.000000 0.000001 BFGS: 283 09:38:59 0.000000 0.000000 BFGS: 284 09:38:59 0.000000 0.000000 BFGS: 285 09:38:59 0.000000 0.000000 BFGS: 286 09:38:59 0.000000 0.000000 BFGS: 287 09:38:59 0.000000 0.000000 BFGS: 288 09:38:59 0.000000 0.000000 BFGS: 289 09:38:59 0.000000 0.000000 BFGS: 290 09:38:59 0.000000 0.000000 BFGS: 291 09:38:59 0.000000 0.000000 BFGS: 292 09:38:59 0.000000 0.000000 BFGS: 293 09:38:59 0.000000 0.000000 BFGS: 294 09:38:59 0.000000 0.000000 BFGS: 295 09:38:59 0.000000 0.000000 BFGS: 296 09:38:59 0.000000 0.000000 BFGS: 297 09:39:00 0.000000 0.000000 BFGS: 298 09:39:00 0.000000 0.000000 BFGS: 299 09:39:00 0.000000 0.000000 BFGS: 300 09:39:00 0.000000 0.000000 BFGS: 301 09:39:00 0.000000 0.000000 BFGS: 302 09:39:00 0.000000 0.000000 BFGS: 303 09:39:00 0.000000 0.000000 BFGS: 304 09:39:00 0.000000 0.000000 BFGS: 305 09:39:00 0.000000 0.000000 BFGS: 306 09:39:00 0.000000 0.000000 BFGS: 307 09:39:00 0.000000 0.000000 BFGS: 308 09:39:00 0.000000 0.000000 BFGS: 309 09:39:00 0.000000 0.000000 BFGS: 310 09:39:00 0.000000 0.000000 BFGS: 311 09:39:00 0.000000 0.000000 BFGS: 312 09:39:00 0.000000 0.000000 BFGS: 313 09:39:00 0.000000 0.000000 BFGS: 314 09:39:00 0.000000 0.000000 BFGS: 315 09:39:00 0.000000 0.000000 BFGS: 316 09:39:00 0.000000 0.000000 BFGS: 317 09:39:00 0.000000 0.000000 BFGS: 318 09:39:00 0.000000 0.000000 BFGS: 319 09:39:00 0.000000 0.000000 BFGS: 320 09:39:00 0.000000 0.000000 BFGS: 321 09:39:00 0.000000 0.000000 BFGS: 322 09:39:00 0.000000 0.000000 BFGS: 323 09:39:00 0.000000 0.000000 BFGS: 324 09:39:00 0.000000 0.000000 BFGS: 325 09:39:00 0.000000 0.000000 BFGS: 326 09:39:00 0.000000 0.000000 Minimization converged after 326 steps. Maximum force component: 6.358574937795341e-09 eV/Angstrom Maximum stress component: 3.750504769622579e-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 = [[0.16485145 0.73391699 0.74255217] [0.83514855 0.73391699 0.75744783] [0.83514855 0.26608301 0.25744783] [0.16485145 0.26608301 0.24255217] [0.83095393 0.34642222 0.48647451] [0.16904607 0.34642222 0.01352549] [0.16904607 0.65357778 0.51352549] [0.83095393 0.65357778 0.98647451] [0.32294181 0.48794559 0.26843434] [0.67705819 0.48794559 0.23156566] [0.67705819 0.51205441 0.73156566] [0.32294181 0.51205441 0.76843434] [0.67877739 0.27442651 0.60810558] [0.32122261 0.27442651 0.89189442] [0.32122261 0.72557349 0.39189442] [0.67877739 0.72557349 0.10810558] [0.81273963 0.18513918 0.88706888] [0.18726037 0.18513918 0.61293112] [0.18726037 0.81486082 0.11293112] [0.81273963 0.81486082 0.38706888] [0.83790244 0.97734864 0.83059753] [0.16209756 0.97734864 0.66940247] [0.16209756 0.02265136 0.16940247] [0.83790244 0.02265136 0.33059753] [0.34224568 0.08557331 0.45026797] [0.65775432 0.08557331 0.04973203] [0.65775432 0.91442669 0.54973203] [0.34224568 0.91442669 0.95026797] [0.36512593 0.8589898 0.58533352] [0.63487407 0.8589898 0.91466648] [0.63487407 0.1410102 0.41466648] [0.36512593 0.1410102 0.08533352]] cellpar = Cell([[14.335731392071683, 1.5751073535077152e-18, 0.050684554640679814], [2.59087114086848e-18, 20.243397482186033, 3.545260111195257e-17], [-18.862906324773636, 2.0047336283949386e-17, 12.714884886830227]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.33639756e-10 3.81550747e-10 8.46896171e-11] [-1.33639756e-10 3.81550747e-10 -8.46896171e-11] [-1.33639756e-10 -3.81550747e-10 -8.46896171e-11] [ 1.33639756e-10 -3.81550747e-10 8.46896171e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.15552080e-09 6.35857494e-09 1.08347565e-09] [ 2.15552080e-09 6.35857494e-09 -1.08347565e-09] [ 2.15552080e-09 -6.35857494e-09 -1.08347565e-09] [-2.15552080e-09 -6.35857494e-09 1.08347565e-09] [ 4.57093592e-09 -3.66831583e-09 2.44494719e-09] [-4.57093592e-09 -3.66831583e-09 -2.44494719e-09] [-4.57093592e-09 3.66831583e-09 -2.44494719e-09] [ 4.57093592e-09 3.66831583e-09 2.44494719e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.28177537e-09 -2.30870836e-09 -3.44373321e-09] [ 2.28177537e-09 -2.30870836e-09 3.44373321e-09] [ 2.28177537e-09 2.30870836e-09 3.44373321e-09] [-2.28177537e-09 2.30870836e-09 -3.44373321e-09]] stress = [-9.12778254e-12 -3.75050477e-11 -1.28787821e-11 8.32288463e-27 -6.65224653e-12 -4.82929099e-30] energy per atom = 1.4477391941791747e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0