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 16:33:33 82.222260 4.503318 BFGS: 1 16:33:34 75.609836 4.169801 BFGS: 2 16:33:34 69.654375 3.864635 BFGS: 3 16:33:34 64.294834 3.577419 BFGS: 4 16:33:35 59.470823 3.295182 BFGS: 5 16:33:35 55.134816 3.003679 BFGS: 6 16:33:36 51.225923 2.789225 BFGS: 7 16:33:36 47.772372 2.672272 BFGS: 8 16:33:36 44.802043 2.609108 BFGS: 9 16:33:36 42.249615 2.576918 BFGS: 10 16:33:36 40.068417 2.544580 BFGS: 11 16:33:36 38.187859 2.512537 BFGS: 12 16:33:36 36.550259 2.481499 BFGS: 13 16:33:36 35.111780 2.451908 BFGS: 14 16:33:36 33.838552 2.423871 BFGS: 15 16:33:36 32.704028 2.398729 BFGS: 16 16:33:37 31.687682 2.376198 BFGS: 17 16:33:37 30.772438 2.354645 BFGS: 18 16:33:37 29.943461 2.333072 BFGS: 19 16:33:37 29.188133 2.311077 BFGS: 20 16:33:37 28.495912 2.288544 BFGS: 21 16:33:38 27.858118 2.265538 BFGS: 22 16:33:38 27.267847 2.242180 BFGS: 23 16:33:38 26.719502 2.218479 BFGS: 24 16:33:38 26.208202 2.194384 BFGS: 25 16:33:38 25.729602 2.169846 BFGS: 26 16:33:39 25.279871 2.144848 BFGS: 27 16:33:39 24.855676 2.119408 BFGS: 28 16:33:39 24.454148 2.093579 BFGS: 29 16:33:39 24.072815 2.067448 BFGS: 30 16:33:39 23.709550 2.041139 BFGS: 31 16:33:40 23.362507 2.014806 BFGS: 32 16:33:40 23.030076 1.988632 BFGS: 33 16:33:40 22.710835 1.962804 BFGS: 34 16:33:40 22.403518 1.937471 BFGS: 35 16:33:40 22.106985 1.912685 BFGS: 36 16:33:40 21.820212 1.888366 BFGS: 37 16:33:41 21.542273 1.864413 BFGS: 38 16:33:41 21.272325 1.840874 BFGS: 39 16:33:41 21.009591 1.819713 BFGS: 40 16:33:41 20.753354 1.799819 BFGS: 41 16:33:41 20.502958 1.780468 BFGS: 42 16:33:41 20.257821 1.761823 BFGS: 43 16:33:42 20.017445 1.744009 BFGS: 44 16:33:42 19.781406 1.727110 BFGS: 45 16:33:42 19.549337 1.711168 BFGS: 46 16:33:42 19.320926 1.696126 BFGS: 47 16:33:42 19.095923 1.681774 BFGS: 48 16:33:42 18.874133 1.667815 BFGS: 49 16:33:42 18.655401 1.654031 BFGS: 50 16:33:43 18.439587 1.640318 BFGS: 51 16:33:43 18.226565 1.626621 BFGS: 52 16:33:43 18.016216 1.612894 BFGS: 53 16:33:43 17.808429 1.599085 BFGS: 54 16:33:43 17.603099 1.585142 BFGS: 55 16:33:43 17.400130 1.571013 BFGS: 56 16:33:43 17.199430 1.556650 BFGS: 57 16:33:43 17.000913 1.542009 BFGS: 58 16:33:44 16.804498 1.527052 BFGS: 59 16:33:44 16.610109 1.511748 BFGS: 60 16:33:44 16.417671 1.496073 BFGS: 61 16:33:44 16.227109 1.480017 BFGS: 62 16:33:44 16.038346 1.463578 BFGS: 63 16:33:44 15.851301 1.446769 BFGS: 64 16:33:44 15.665889 1.429617 BFGS: 65 16:33:44 15.482022 1.412170 BFGS: 66 16:33:45 15.299606 1.394498 BFGS: 67 16:33:45 15.118545 1.376698 BFGS: 68 16:33:45 14.938740 1.358899 BFGS: 69 16:33:45 14.760096 1.341259 BFGS: 70 16:33:45 14.582523 1.323963 BFGS: 71 16:33:45 14.405945 1.307197 BFGS: 72 16:33:45 14.230303 1.291108 BFGS: 73 16:33:45 14.055560 1.275731 BFGS: 74 16:33:46 13.881702 1.260919 BFGS: 75 16:33:46 13.708723 1.246437 BFGS: 76 16:33:46 13.536592 1.232185 BFGS: 77 16:33:46 13.365267 1.218194 BFGS: 78 16:33:46 13.194708 1.204505 BFGS: 79 16:33:46 13.024883 1.191150 BFGS: 80 16:33:46 12.855770 1.178151 BFGS: 81 16:33:46 12.687357 1.165513 BFGS: 82 16:33:47 12.519642 1.153225 BFGS: 83 16:33:47 12.352635 1.141265 BFGS: 84 16:33:47 12.186355 1.129617 BFGS: 85 16:33:47 12.020827 1.118271 BFGS: 86 16:33:47 11.856076 1.107218 BFGS: 87 16:33:47 11.692127 1.096446 BFGS: 88 16:33:47 11.529007 1.085937 BFGS: 89 16:33:47 11.366736 1.075672 BFGS: 90 16:33:48 11.205333 1.065633 BFGS: 91 16:33:48 11.044813 1.055804 BFGS: 92 16:33:48 10.885191 1.046170 BFGS: 93 16:33:48 10.726479 1.036715 BFGS: 94 16:33:48 10.568690 1.027422 BFGS: 95 16:33:48 10.411836 1.018268 BFGS: 96 16:33:48 10.255927 1.009225 BFGS: 97 16:33:49 10.100970 1.000261 BFGS: 98 16:33:49 9.946967 0.991343 BFGS: 99 16:33:49 9.793918 0.982438 BFGS: 100 16:33:49 9.641821 0.973520 BFGS: 101 16:33:49 9.490673 0.964565 BFGS: 102 16:33:50 9.340473 0.955564 BFGS: 103 16:33:50 9.191221 0.946509 BFGS: 104 16:33:50 9.042915 0.937398 BFGS: 105 16:33:50 8.895557 0.928231 BFGS: 106 16:33:50 8.749147 0.919005 BFGS: 107 16:33:50 8.603688 0.909720 BFGS: 108 16:33:50 8.459181 0.900375 BFGS: 109 16:33:51 8.315632 0.890970 BFGS: 110 16:33:51 8.173044 0.881504 BFGS: 111 16:33:51 8.031424 0.871978 BFGS: 112 16:33:51 7.890780 0.862391 BFGS: 113 16:33:51 7.751120 0.852744 BFGS: 114 16:33:51 7.612455 0.843038 BFGS: 115 16:33:51 7.474797 0.833274 BFGS: 116 16:33:52 7.338160 0.823452 BFGS: 117 16:33:52 7.202560 0.813576 BFGS: 118 16:33:52 7.068015 0.803645 BFGS: 119 16:33:52 6.934543 0.793663 BFGS: 120 16:33:52 6.802167 0.783631 BFGS: 121 16:33:52 6.670909 0.773552 BFGS: 122 16:33:52 6.540794 0.763430 BFGS: 123 16:33:53 6.411849 0.753267 BFGS: 124 16:33:53 6.284101 0.743067 BFGS: 125 16:33:53 6.157580 0.732836 BFGS: 126 16:33:53 6.032315 0.722577 BFGS: 127 16:33:53 5.908337 0.712298 BFGS: 128 16:33:54 5.785677 0.702005 BFGS: 129 16:33:54 5.664366 0.691705 BFGS: 130 16:33:54 5.544436 0.681408 BFGS: 131 16:33:54 5.425916 0.671122 BFGS: 132 16:33:54 5.308835 0.660858 BFGS: 133 16:33:54 5.193220 0.650626 BFGS: 134 16:33:54 5.079098 0.640436 BFGS: 135 16:33:55 4.966489 0.630299 BFGS: 136 16:33:55 4.855414 0.621644 BFGS: 137 16:33:55 4.745885 0.615023 BFGS: 138 16:33:55 4.637914 0.608464 BFGS: 139 16:33:55 4.531506 0.601951 BFGS: 140 16:33:55 4.426658 0.595465 BFGS: 141 16:33:55 4.323368 0.588992 BFGS: 142 16:33:56 4.221623 0.582518 BFGS: 143 16:33:56 4.121414 0.576037 BFGS: 144 16:33:56 4.022724 0.569542 BFGS: 145 16:33:56 3.925541 0.563030 BFGS: 146 16:33:56 3.829848 0.556497 BFGS: 147 16:33:56 3.735630 0.549942 BFGS: 148 16:33:56 3.642869 0.543365 BFGS: 149 16:33:56 3.551548 0.536768 BFGS: 150 16:33:57 3.461647 0.530156 BFGS: 151 16:33:57 3.373144 0.523536 BFGS: 152 16:33:57 3.286016 0.516919 BFGS: 153 16:33:57 3.200239 0.510321 BFGS: 154 16:33:57 3.115786 0.503759 BFGS: 155 16:33:57 3.032630 0.497255 BFGS: 156 16:33:57 2.950742 0.490830 BFGS: 157 16:33:57 2.870094 0.484501 BFGS: 158 16:33:57 2.790659 0.478269 BFGS: 159 16:33:57 2.712417 0.472112 BFGS: 160 16:33:57 2.635354 0.465974 BFGS: 161 16:33:57 2.559463 0.459799 BFGS: 162 16:33:58 2.484746 0.453559 BFGS: 163 16:33:58 2.411202 0.447246 BFGS: 164 16:33:58 2.338835 0.440854 BFGS: 165 16:33:58 2.267647 0.434376 BFGS: 166 16:33:58 2.197643 0.427805 BFGS: 167 16:33:58 2.128830 0.421134 BFGS: 168 16:33:58 2.061213 0.414356 BFGS: 169 16:33:58 1.994801 0.407464 BFGS: 170 16:33:58 1.929604 0.400451 BFGS: 171 16:33:58 1.865630 0.393310 BFGS: 172 16:33:58 1.802890 0.386036 BFGS: 173 16:33:58 1.741395 0.378622 BFGS: 174 16:33:58 1.681155 0.371063 BFGS: 175 16:33:58 1.622183 0.363352 BFGS: 176 16:33:58 1.564490 0.355485 BFGS: 177 16:33:58 1.508088 0.347459 BFGS: 178 16:33:58 1.452988 0.339269 BFGS: 179 16:33:58 1.399202 0.330913 BFGS: 180 16:33:58 1.346739 0.322392 BFGS: 181 16:33:58 1.295608 0.313706 BFGS: 182 16:33:59 1.245818 0.304859 BFGS: 183 16:33:59 1.197371 0.295855 BFGS: 184 16:33:59 1.150271 0.286705 BFGS: 185 16:33:59 1.104516 0.277420 BFGS: 186 16:33:59 1.060101 0.268015 BFGS: 187 16:33:59 1.017016 0.258511 BFGS: 188 16:33:59 0.975246 0.248933 BFGS: 189 16:33:59 0.934770 0.242345 BFGS: 190 16:33:59 0.895563 0.239051 BFGS: 191 16:33:59 0.857593 0.235665 BFGS: 192 16:33:59 0.820822 0.232193 BFGS: 193 16:33:59 0.785209 0.232719 BFGS: 194 16:33:59 0.750706 0.234854 BFGS: 195 16:33:59 0.717262 0.236738 BFGS: 196 16:33:59 0.684823 0.238350 BFGS: 197 16:33:59 0.653335 0.239669 BFGS: 198 16:34:00 0.622743 0.240673 BFGS: 199 16:34:00 0.592993 0.241341 BFGS: 200 16:34:00 0.564036 0.241651 BFGS: 201 16:34:00 0.535829 0.241584 BFGS: 202 16:34:00 0.508338 0.241119 BFGS: 203 16:34:00 0.481538 0.240238 BFGS: 204 16:34:00 0.455414 0.238926 BFGS: 205 16:34:00 0.429953 0.237167 BFGS: 206 16:34:00 0.405148 0.234952 BFGS: 207 16:34:00 0.380993 0.232270 BFGS: 208 16:34:00 0.357482 0.229114 BFGS: 209 16:34:00 0.334615 0.225478 BFGS: 210 16:34:00 0.312392 0.221356 BFGS: 211 16:34:01 0.290817 0.216743 BFGS: 212 16:34:01 0.269894 0.211633 BFGS: 213 16:34:01 0.249630 0.206020 BFGS: 214 16:34:01 0.230033 0.199899 BFGS: 215 16:34:01 0.211113 0.193263 BFGS: 216 16:34:01 0.192884 0.186106 BFGS: 217 16:34:01 0.175360 0.178424 BFGS: 218 16:34:01 0.158560 0.170210 BFGS: 219 16:34:01 0.142507 0.161460 BFGS: 220 16:34:01 0.127223 0.152170 BFGS: 221 16:34:01 0.112739 0.142337 BFGS: 222 16:34:01 0.099084 0.131959 BFGS: 223 16:34:01 0.086293 0.121034 BFGS: 224 16:34:01 0.074400 0.109566 BFGS: 225 16:34:02 0.063441 0.104392 BFGS: 226 16:34:02 0.053447 0.100694 BFGS: 227 16:34:02 0.044447 0.096803 BFGS: 228 16:34:02 0.036461 0.092657 BFGS: 229 16:34:02 0.029497 0.088184 BFGS: 230 16:34:02 0.023543 0.083306 BFGS: 231 16:34:02 0.018562 0.077933 BFGS: 232 16:34:02 0.014488 0.071979 BFGS: 233 16:34:02 0.011220 0.065371 BFGS: 234 16:34:02 0.008632 0.058090 BFGS: 235 16:34:02 0.006587 0.050219 BFGS: 236 16:34:02 0.004960 0.041985 BFGS: 237 16:34:02 0.003656 0.034901 BFGS: 238 16:34:02 0.002616 0.027255 BFGS: 239 16:34:02 0.001807 0.020072 BFGS: 240 16:34:02 0.001203 0.013842 BFGS: 241 16:34:02 0.000774 0.010939 BFGS: 242 16:34:03 0.000484 0.008663 BFGS: 243 16:34:03 0.000300 0.006647 BFGS: 244 16:34:03 0.000188 0.004910 BFGS: 245 16:34:03 0.000120 0.003464 BFGS: 246 16:34:03 0.000078 0.002315 BFGS: 247 16:34:03 0.000050 0.001448 BFGS: 248 16:34:03 0.000033 0.001076 BFGS: 249 16:34:03 0.000022 0.000931 BFGS: 250 16:34:03 0.000015 0.000797 BFGS: 251 16:34:03 0.000011 0.000675 BFGS: 252 16:34:03 0.000009 0.000566 BFGS: 253 16:34:03 0.000007 0.000469 BFGS: 254 16:34:03 0.000005 0.000385 BFGS: 255 16:34:03 0.000004 0.000312 BFGS: 256 16:34:03 0.000003 0.000249 BFGS: 257 16:34:04 0.000002 0.000196 BFGS: 258 16:34:04 0.000002 0.000152 BFGS: 259 16:34:04 0.000001 0.000116 BFGS: 260 16:34:04 0.000001 0.000087 BFGS: 261 16:34:04 0.000001 0.000064 BFGS: 262 16:34:04 0.000000 0.000046 BFGS: 263 16:34:04 0.000000 0.000032 BFGS: 264 16:34:04 0.000000 0.000022 BFGS: 265 16:34:04 0.000000 0.000014 BFGS: 266 16:34:04 0.000000 0.000009 BFGS: 267 16:34:04 0.000000 0.000006 BFGS: 268 16:34:04 0.000000 0.000003 BFGS: 269 16:34:04 0.000000 0.000002 BFGS: 270 16:34:05 0.000000 0.000002 BFGS: 271 16:34:05 0.000000 0.000002 BFGS: 272 16:34:05 0.000000 0.000002 BFGS: 273 16:34:05 0.000000 0.000001 BFGS: 274 16:34:05 0.000000 0.000001 BFGS: 275 16:34:05 0.000000 0.000001 BFGS: 276 16:34:05 0.000000 0.000001 BFGS: 277 16:34:05 0.000000 0.000001 BFGS: 278 16:34:05 0.000000 0.000001 BFGS: 279 16:34:05 0.000000 0.000001 BFGS: 280 16:34:05 0.000000 0.000001 BFGS: 281 16:34:05 0.000000 0.000001 BFGS: 282 16:34:05 0.000000 0.000001 BFGS: 283 16:34:05 0.000000 0.000000 BFGS: 284 16:34:05 0.000000 0.000000 BFGS: 285 16:34:05 0.000000 0.000000 BFGS: 286 16:34:06 0.000000 0.000000 BFGS: 287 16:34:06 0.000000 0.000000 BFGS: 288 16:34:06 0.000000 0.000000 BFGS: 289 16:34:06 0.000000 0.000000 BFGS: 290 16:34:06 0.000000 0.000000 BFGS: 291 16:34:06 0.000000 0.000000 BFGS: 292 16:34:06 0.000000 0.000000 BFGS: 293 16:34:06 0.000000 0.000000 BFGS: 294 16:34:07 0.000000 0.000000 BFGS: 295 16:34:07 0.000000 0.000000 BFGS: 296 16:34:07 0.000000 0.000000 BFGS: 297 16:34:07 0.000000 0.000000 BFGS: 298 16:34:07 0.000000 0.000000 BFGS: 299 16:34:08 0.000000 0.000000 BFGS: 300 16:34:08 0.000000 0.000000 BFGS: 301 16:34:08 0.000000 0.000000 BFGS: 302 16:34:08 0.000000 0.000000 BFGS: 303 16:34:08 0.000000 0.000000 BFGS: 304 16:34:08 0.000000 0.000000 BFGS: 305 16:34:08 0.000000 0.000000 BFGS: 306 16:34:08 0.000000 0.000000 BFGS: 307 16:34:08 0.000000 0.000000 BFGS: 308 16:34:08 0.000000 0.000000 BFGS: 309 16:34:09 0.000000 0.000000 BFGS: 310 16:34:09 0.000000 0.000000 BFGS: 311 16:34:09 0.000000 0.000000 BFGS: 312 16:34:09 0.000000 0.000000 BFGS: 313 16:34:09 0.000000 0.000000 BFGS: 314 16:34:09 0.000000 0.000000 BFGS: 315 16:34:09 0.000000 0.000000 BFGS: 316 16:34:09 0.000000 0.000000 BFGS: 317 16:34:09 0.000000 0.000000 BFGS: 318 16:34:09 0.000000 0.000000 BFGS: 319 16:34:09 0.000000 0.000000 BFGS: 320 16:34:09 0.000000 0.000000 BFGS: 321 16:34:09 0.000000 0.000000 BFGS: 322 16:34:10 0.000000 0.000000 BFGS: 323 16:34:10 0.000000 0.000000 BFGS: 324 16:34:10 0.000000 0.000000 BFGS: 325 16:34:10 0.000000 0.000000 BFGS: 326 16:34:10 0.000000 0.000000 Minimization converged after 326 steps. Maximum force component: 6.358846940616917e-09 eV/Angstrom Maximum stress component: 3.750652230510319e-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 0.34642221 0.48647452] [0.16904607 0.34642221 0.01352548] [0.16904607 0.65357779 0.51352548] [0.83095393 0.65357779 0.98647452] [0.32294179 0.48794558 0.26843434] [0.67705821 0.48794558 0.23156566] [0.67705821 0.51205442 0.73156566] [0.32294179 0.51205442 0.76843434] [0.67877738 0.2744265 0.60810557] [0.32122262 0.2744265 0.89189443] [0.32122262 0.7255735 0.39189443] [0.67877738 0.7255735 0.10810557] [0.81273963 0.18513918 0.88706889] [0.18726037 0.18513918 0.61293111] [0.18726037 0.81486082 0.11293111] [0.81273963 0.81486082 0.38706889] [0.83790243 0.97734864 0.83059753] [0.16209757 0.97734864 0.66940247] [0.16209757 0.02265136 0.16940247] [0.83790243 0.02265136 0.33059753] [0.34224567 0.0855733 0.45026796] [0.65775433 0.0855733 0.04973204] [0.65775433 0.9144267 0.54973204] [0.34224567 0.9144267 0.95026796] [0.36512594 0.8589898 0.58533352] [0.63487406 0.8589898 0.91466648] [0.63487406 0.1410102 0.41466648] [0.36512594 0.1410102 0.08533352]] cellpar = Cell([[14.335731774492336, 1.8978402506184146e-18, 0.05068455816983777], [2.9901939048296255e-18, 20.243397987074033, 2.792165053755281e-17], [-18.862906819864268, 1.4909363455840963e-17, 12.714885208379897]]) 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] [ 1.33646332e-10 3.81569536e-10 8.46938054e-11] [-1.33646332e-10 3.81569536e-10 -8.46938054e-11] [-1.33646332e-10 -3.81569536e-10 -8.46938054e-11] [ 1.33646332e-10 -3.81569536e-10 8.46938054e-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] [-2.15561285e-09 6.35884694e-09 1.08352214e-09] [ 2.15561285e-09 6.35884694e-09 -1.08352214e-09] [ 2.15561285e-09 -6.35884694e-09 -1.08352214e-09] [-2.15561285e-09 -6.35884694e-09 1.08352214e-09] [ 4.57108326e-09 -3.66852611e-09 2.44498158e-09] [-4.57108326e-09 -3.66852611e-09 -2.44498158e-09] [-4.57108326e-09 3.66852611e-09 -2.44498158e-09] [ 4.57108326e-09 3.66852611e-09 2.44498158e-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] [-2.28182408e-09 -2.30875130e-09 -3.44380992e-09] [ 2.28182408e-09 -2.30875130e-09 3.44380992e-09] [ 2.28182408e-09 2.30875130e-09 3.44380992e-09] [-2.28182408e-09 2.30875130e-09 -3.44380992e-09]] stress = [-9.12806148e-12 -3.75065223e-11 -1.28790955e-11 -1.09821295e-27 -6.65236855e-12 -5.69901282e-28] energy per atom = 1.4477946707880784e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0