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 16:23:34 82.222260 4.5033 BFGS: 1 16:23:34 75.609836 4.1698 BFGS: 2 16:23:34 69.654375 3.8646 BFGS: 3 16:23:34 64.294834 3.5774 BFGS: 4 16:23:34 59.470823 3.2952 BFGS: 5 16:23:34 55.134816 3.0037 BFGS: 6 16:23:34 51.225923 2.7892 BFGS: 7 16:23:34 47.772372 2.6723 BFGS: 8 16:23:34 44.802043 2.6091 BFGS: 9 16:23:34 42.249615 2.5769 BFGS: 10 16:23:34 40.068417 2.5446 BFGS: 11 16:23:34 38.187859 2.5125 BFGS: 12 16:23:34 36.550259 2.4815 BFGS: 13 16:23:34 35.111780 2.4519 BFGS: 14 16:23:34 33.838552 2.4239 BFGS: 15 16:23:34 32.704028 2.3987 BFGS: 16 16:23:34 31.687682 2.3762 BFGS: 17 16:23:34 30.772438 2.3546 BFGS: 18 16:23:34 29.943461 2.3331 BFGS: 19 16:23:34 29.188133 2.3111 BFGS: 20 16:23:34 28.495912 2.2885 BFGS: 21 16:23:35 27.858118 2.2655 BFGS: 22 16:23:35 27.267847 2.2422 BFGS: 23 16:23:35 26.719502 2.2185 BFGS: 24 16:23:35 26.208202 2.1944 BFGS: 25 16:23:35 25.729602 2.1698 BFGS: 26 16:23:35 25.279871 2.1448 BFGS: 27 16:23:35 24.855676 2.1194 BFGS: 28 16:23:35 24.454148 2.0936 BFGS: 29 16:23:35 24.072815 2.0674 BFGS: 30 16:23:35 23.709550 2.0411 BFGS: 31 16:23:35 23.362507 2.0148 BFGS: 32 16:23:35 23.030076 1.9886 BFGS: 33 16:23:35 22.710835 1.9628 BFGS: 34 16:23:35 22.403518 1.9375 BFGS: 35 16:23:35 22.106985 1.9127 BFGS: 36 16:23:35 21.820212 1.8884 BFGS: 37 16:23:35 21.542273 1.8644 BFGS: 38 16:23:35 21.272325 1.8409 BFGS: 39 16:23:35 21.009591 1.8197 BFGS: 40 16:23:35 20.753354 1.7998 BFGS: 41 16:23:35 20.502958 1.7805 BFGS: 42 16:23:35 20.257821 1.7618 BFGS: 43 16:23:35 20.017445 1.7440 BFGS: 44 16:23:35 19.781406 1.7271 BFGS: 45 16:23:35 19.549337 1.7112 BFGS: 46 16:23:35 19.320926 1.6961 BFGS: 47 16:23:35 19.095923 1.6818 BFGS: 48 16:23:35 18.874133 1.6678 BFGS: 49 16:23:35 18.655401 1.6540 BFGS: 50 16:23:35 18.439587 1.6403 BFGS: 51 16:23:35 18.226565 1.6266 BFGS: 52 16:23:35 18.016216 1.6129 BFGS: 53 16:23:35 17.808429 1.5991 BFGS: 54 16:23:35 17.603099 1.5851 BFGS: 55 16:23:35 17.400130 1.5710 BFGS: 56 16:23:35 17.199430 1.5566 BFGS: 57 16:23:35 17.000913 1.5420 BFGS: 58 16:23:35 16.804498 1.5271 BFGS: 59 16:23:35 16.610109 1.5117 BFGS: 60 16:23:35 16.417671 1.4961 BFGS: 61 16:23:35 16.227109 1.4800 BFGS: 62 16:23:35 16.038346 1.4636 BFGS: 63 16:23:35 15.851301 1.4468 BFGS: 64 16:23:35 15.665889 1.4296 BFGS: 65 16:23:35 15.482022 1.4122 BFGS: 66 16:23:35 15.299606 1.3945 BFGS: 67 16:23:35 15.118545 1.3767 BFGS: 68 16:23:36 14.938740 1.3589 BFGS: 69 16:23:36 14.760096 1.3413 BFGS: 70 16:23:36 14.582523 1.3240 BFGS: 71 16:23:36 14.405945 1.3072 BFGS: 72 16:23:36 14.230303 1.2911 BFGS: 73 16:23:36 14.055560 1.2757 BFGS: 74 16:23:36 13.881702 1.2609 BFGS: 75 16:23:36 13.708723 1.2464 BFGS: 76 16:23:36 13.536592 1.2322 BFGS: 77 16:23:36 13.365267 1.2182 BFGS: 78 16:23:36 13.194708 1.2045 BFGS: 79 16:23:36 13.024883 1.1911 BFGS: 80 16:23:36 12.855770 1.1782 BFGS: 81 16:23:36 12.687357 1.1655 BFGS: 82 16:23:36 12.519642 1.1532 BFGS: 83 16:23:36 12.352635 1.1413 BFGS: 84 16:23:36 12.186355 1.1296 BFGS: 85 16:23:36 12.020827 1.1183 BFGS: 86 16:23:36 11.856076 1.1072 BFGS: 87 16:23:36 11.692127 1.0964 BFGS: 88 16:23:36 11.529007 1.0859 BFGS: 89 16:23:36 11.366736 1.0757 BFGS: 90 16:23:36 11.205333 1.0656 BFGS: 91 16:23:36 11.044813 1.0558 BFGS: 92 16:23:36 10.885191 1.0462 BFGS: 93 16:23:36 10.726479 1.0367 BFGS: 94 16:23:36 10.568690 1.0274 BFGS: 95 16:23:37 10.411836 1.0183 BFGS: 96 16:23:37 10.255927 1.0092 BFGS: 97 16:23:37 10.100970 1.0003 BFGS: 98 16:23:37 9.946967 0.9913 BFGS: 99 16:23:37 9.793918 0.9824 BFGS: 100 16:23:37 9.641821 0.9735 BFGS: 101 16:23:37 9.490673 0.9646 BFGS: 102 16:23:37 9.340473 0.9556 BFGS: 103 16:23:37 9.191221 0.9465 BFGS: 104 16:23:37 9.042915 0.9374 BFGS: 105 16:23:37 8.895557 0.9282 BFGS: 106 16:23:37 8.749147 0.9190 BFGS: 107 16:23:37 8.603688 0.9097 BFGS: 108 16:23:37 8.459181 0.9004 BFGS: 109 16:23:37 8.315632 0.8910 BFGS: 110 16:23:37 8.173044 0.8815 BFGS: 111 16:23:37 8.031424 0.8720 BFGS: 112 16:23:37 7.890780 0.8624 BFGS: 113 16:23:37 7.751120 0.8527 BFGS: 114 16:23:37 7.612455 0.8430 BFGS: 115 16:23:37 7.474797 0.8333 BFGS: 116 16:23:37 7.338160 0.8235 BFGS: 117 16:23:37 7.202560 0.8136 BFGS: 118 16:23:37 7.068015 0.8036 BFGS: 119 16:23:37 6.934543 0.7937 BFGS: 120 16:23:37 6.802167 0.7836 BFGS: 121 16:23:37 6.670909 0.7736 BFGS: 122 16:23:37 6.540794 0.7634 BFGS: 123 16:23:37 6.411849 0.7533 BFGS: 124 16:23:37 6.284101 0.7431 BFGS: 125 16:23:37 6.157580 0.7328 BFGS: 126 16:23:38 6.032315 0.7226 BFGS: 127 16:23:38 5.908337 0.7123 BFGS: 128 16:23:38 5.785677 0.7020 BFGS: 129 16:23:38 5.664366 0.6917 BFGS: 130 16:23:38 5.544436 0.6814 BFGS: 131 16:23:38 5.425916 0.6711 BFGS: 132 16:23:38 5.308835 0.6609 BFGS: 133 16:23:38 5.193220 0.6506 BFGS: 134 16:23:38 5.079098 0.6404 BFGS: 135 16:23:38 4.966489 0.6303 BFGS: 136 16:23:38 4.855414 0.6216 BFGS: 137 16:23:38 4.745885 0.6150 BFGS: 138 16:23:38 4.637914 0.6085 BFGS: 139 16:23:38 4.531506 0.6020 BFGS: 140 16:23:38 4.426658 0.5955 BFGS: 141 16:23:38 4.323368 0.5890 BFGS: 142 16:23:38 4.221623 0.5825 BFGS: 143 16:23:38 4.121414 0.5760 BFGS: 144 16:23:38 4.022724 0.5695 BFGS: 145 16:23:38 3.925541 0.5630 BFGS: 146 16:23:38 3.829848 0.5565 BFGS: 147 16:23:38 3.735630 0.5499 BFGS: 148 16:23:39 3.642869 0.5434 BFGS: 149 16:23:39 3.551548 0.5368 BFGS: 150 16:23:39 3.461647 0.5302 BFGS: 151 16:23:39 3.373144 0.5235 BFGS: 152 16:23:39 3.286016 0.5169 BFGS: 153 16:23:39 3.200239 0.5103 BFGS: 154 16:23:39 3.115786 0.5038 BFGS: 155 16:23:39 3.032630 0.4973 BFGS: 156 16:23:39 2.950742 0.4908 BFGS: 157 16:23:39 2.870094 0.4845 BFGS: 158 16:23:39 2.790659 0.4783 BFGS: 159 16:23:39 2.712417 0.4721 BFGS: 160 16:23:39 2.635354 0.4660 BFGS: 161 16:23:39 2.559463 0.4598 BFGS: 162 16:23:39 2.484746 0.4536 BFGS: 163 16:23:39 2.411202 0.4472 BFGS: 164 16:23:39 2.338835 0.4409 BFGS: 165 16:23:39 2.267647 0.4344 BFGS: 166 16:23:39 2.197643 0.4278 BFGS: 167 16:23:39 2.128830 0.4211 BFGS: 168 16:23:39 2.061213 0.4144 BFGS: 169 16:23:39 1.994801 0.4075 BFGS: 170 16:23:39 1.929604 0.4005 BFGS: 171 16:23:39 1.865630 0.3933 BFGS: 172 16:23:39 1.802890 0.3860 BFGS: 173 16:23:39 1.741395 0.3786 BFGS: 174 16:23:39 1.681155 0.3711 BFGS: 175 16:23:39 1.622183 0.3634 BFGS: 176 16:23:40 1.564490 0.3555 BFGS: 177 16:23:40 1.508088 0.3475 BFGS: 178 16:23:40 1.452988 0.3393 BFGS: 179 16:23:40 1.399202 0.3309 BFGS: 180 16:23:40 1.346739 0.3224 BFGS: 181 16:23:40 1.295608 0.3137 BFGS: 182 16:23:40 1.245818 0.3049 BFGS: 183 16:23:40 1.197371 0.2959 BFGS: 184 16:23:40 1.150271 0.2867 BFGS: 185 16:23:40 1.104516 0.2774 BFGS: 186 16:23:40 1.060101 0.2680 BFGS: 187 16:23:40 1.017016 0.2585 BFGS: 188 16:23:40 0.975246 0.2489 BFGS: 189 16:23:40 0.934770 0.2423 BFGS: 190 16:23:40 0.895563 0.2391 BFGS: 191 16:23:40 0.857593 0.2357 BFGS: 192 16:23:40 0.820822 0.2322 BFGS: 193 16:23:41 0.785209 0.2327 BFGS: 194 16:23:41 0.750706 0.2349 BFGS: 195 16:23:41 0.717262 0.2367 BFGS: 196 16:23:41 0.684823 0.2384 BFGS: 197 16:23:41 0.653335 0.2397 BFGS: 198 16:23:41 0.622743 0.2407 BFGS: 199 16:23:41 0.592993 0.2413 BFGS: 200 16:23:41 0.564036 0.2417 BFGS: 201 16:23:41 0.535829 0.2416 BFGS: 202 16:23:41 0.508338 0.2411 BFGS: 203 16:23:42 0.481538 0.2402 BFGS: 204 16:23:42 0.455414 0.2389 BFGS: 205 16:23:42 0.429953 0.2372 BFGS: 206 16:23:42 0.405148 0.2350 BFGS: 207 16:23:42 0.380993 0.2323 BFGS: 208 16:23:42 0.357482 0.2291 BFGS: 209 16:23:42 0.334615 0.2255 BFGS: 210 16:23:42 0.312392 0.2214 BFGS: 211 16:23:42 0.290817 0.2167 BFGS: 212 16:23:42 0.269894 0.2116 BFGS: 213 16:23:43 0.249630 0.2060 BFGS: 214 16:23:43 0.230033 0.1999 BFGS: 215 16:23:43 0.211113 0.1933 BFGS: 216 16:23:43 0.192884 0.1861 BFGS: 217 16:23:43 0.175360 0.1784 BFGS: 218 16:23:43 0.158560 0.1702 BFGS: 219 16:23:43 0.142507 0.1615 BFGS: 220 16:23:43 0.127223 0.1522 BFGS: 221 16:23:43 0.112739 0.1423 BFGS: 222 16:23:43 0.099084 0.1320 BFGS: 223 16:23:43 0.086293 0.1210 BFGS: 224 16:23:43 0.074400 0.1096 BFGS: 225 16:23:43 0.063441 0.1044 BFGS: 226 16:23:43 0.053447 0.1007 BFGS: 227 16:23:43 0.044447 0.0968 BFGS: 228 16:23:43 0.036461 0.0927 BFGS: 229 16:23:43 0.029497 0.0882 BFGS: 230 16:23:43 0.023543 0.0833 BFGS: 231 16:23:43 0.018562 0.0779 BFGS: 232 16:23:43 0.014488 0.0720 BFGS: 233 16:23:43 0.011220 0.0654 BFGS: 234 16:23:43 0.008632 0.0581 BFGS: 235 16:23:43 0.006587 0.0502 BFGS: 236 16:23:43 0.004960 0.0420 BFGS: 237 16:23:43 0.003656 0.0349 BFGS: 238 16:23:43 0.002616 0.0273 BFGS: 239 16:23:43 0.001807 0.0201 BFGS: 240 16:23:43 0.001203 0.0138 BFGS: 241 16:23:43 0.000774 0.0109 BFGS: 242 16:23:43 0.000484 0.0087 BFGS: 243 16:23:44 0.000300 0.0066 BFGS: 244 16:23:44 0.000188 0.0049 BFGS: 245 16:23:44 0.000120 0.0035 BFGS: 246 16:23:44 0.000078 0.0023 BFGS: 247 16:23:44 0.000050 0.0014 BFGS: 248 16:23:44 0.000033 0.0011 BFGS: 249 16:23:44 0.000022 0.0009 BFGS: 250 16:23:44 0.000015 0.0008 BFGS: 251 16:23:44 0.000011 0.0007 BFGS: 252 16:23:44 0.000009 0.0006 BFGS: 253 16:23:44 0.000007 0.0005 BFGS: 254 16:23:44 0.000005 0.0004 BFGS: 255 16:23:44 0.000004 0.0003 BFGS: 256 16:23:44 0.000003 0.0002 BFGS: 257 16:23:44 0.000002 0.0002 BFGS: 258 16:23:44 0.000002 0.0002 BFGS: 259 16:23:44 0.000001 0.0001 BFGS: 260 16:23:44 0.000001 0.0001 BFGS: 261 16:23:44 0.000001 0.0001 BFGS: 262 16:23:44 0.000000 0.0000 BFGS: 263 16:23:45 0.000000 0.0000 BFGS: 264 16:23:45 0.000000 0.0000 BFGS: 265 16:23:45 0.000000 0.0000 BFGS: 266 16:23:45 0.000000 0.0000 BFGS: 267 16:23:45 0.000000 0.0000 BFGS: 268 16:23:45 0.000000 0.0000 BFGS: 269 16:23:45 0.000000 0.0000 BFGS: 270 16:23:45 0.000000 0.0000 BFGS: 271 16:23:45 0.000000 0.0000 BFGS: 272 16:23:45 0.000000 0.0000 BFGS: 273 16:23:45 0.000000 0.0000 BFGS: 274 16:23:45 0.000000 0.0000 BFGS: 275 16:23:45 0.000000 0.0000 BFGS: 276 16:23:45 0.000000 0.0000 BFGS: 277 16:23:45 0.000000 0.0000 BFGS: 278 16:23:45 0.000000 0.0000 BFGS: 279 16:23:45 0.000000 0.0000 BFGS: 280 16:23:45 0.000000 0.0000 BFGS: 281 16:23:45 0.000000 0.0000 BFGS: 282 16:23:45 0.000000 0.0000 BFGS: 283 16:23:45 0.000000 0.0000 BFGS: 284 16:23:45 0.000000 0.0000 BFGS: 285 16:23:45 0.000000 0.0000 BFGS: 286 16:23:45 0.000000 0.0000 BFGS: 287 16:23:46 0.000000 0.0000 BFGS: 288 16:23:46 0.000000 0.0000 BFGS: 289 16:23:46 0.000000 0.0000 BFGS: 290 16:23:46 0.000000 0.0000 BFGS: 291 16:23:46 0.000000 0.0000 BFGS: 292 16:23:46 0.000000 0.0000 BFGS: 293 16:23:46 0.000000 0.0000 BFGS: 294 16:23:46 0.000000 0.0000 BFGS: 295 16:23:46 0.000000 0.0000 BFGS: 296 16:23:46 0.000000 0.0000 BFGS: 297 16:23:46 0.000000 0.0000 BFGS: 298 16:23:46 0.000000 0.0000 BFGS: 299 16:23:47 0.000000 0.0000 BFGS: 300 16:23:47 0.000000 0.0000 BFGS: 301 16:23:47 0.000000 0.0000 BFGS: 302 16:23:47 0.000000 0.0000 BFGS: 303 16:23:47 0.000000 0.0000 BFGS: 304 16:23:47 0.000000 0.0000 BFGS: 305 16:23:47 0.000000 0.0000 BFGS: 306 16:23:47 0.000000 0.0000 BFGS: 307 16:23:47 0.000000 0.0000 BFGS: 308 16:23:47 0.000000 0.0000 BFGS: 309 16:23:47 0.000000 0.0000 BFGS: 310 16:23:47 0.000000 0.0000 BFGS: 311 16:23:47 0.000000 0.0000 BFGS: 312 16:23:48 0.000000 0.0000 BFGS: 313 16:23:48 0.000000 0.0000 BFGS: 314 16:23:48 0.000000 0.0000 BFGS: 315 16:23:48 0.000000 0.0000 BFGS: 316 16:23:48 0.000000 0.0000 BFGS: 317 16:23:48 0.000000 0.0000 BFGS: 318 16:23:48 0.000000 0.0000 BFGS: 319 16:23:48 0.000000 0.0000 BFGS: 320 16:23:49 0.000000 0.0000 BFGS: 321 16:23:49 0.000000 0.0000 BFGS: 322 16:23:49 0.000000 0.0000 BFGS: 323 16:23:49 0.000000 0.0000 BFGS: 324 16:23:49 0.000000 0.0000 BFGS: 325 16:23:49 0.000000 0.0000 BFGS: 326 16:23:49 0.000000 0.0000 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