element(s): ['S'] AFLOW prototype label: A_mP36_14_9e 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', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.4891', '0.42782376', '0.8494697', '145.2816', '0.8089774', '0.91171228', '0.75441757', '0.21664906', '0.96562644', '0.16324183', '0.11898836', '0.75486984', '0.071456674', '0.22964718', '0.57473003', '0.22148116', '0.31683399', '0.47419635', '0.20809631', '0.4930945', '0.55128705', '0.37443346', '0.50281377', '0.74846659', '0.30755254', '0.52711393', '0.95042767', '0.40187011', '0.70553511', '0.016882356', '0.56522691'] 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', 'S'] representative atom coordinates = [[0.1910226 0.91171228 0.05455983] [0.78335094 0.96562644 0.05340723] [0.88101164 0.75486984 0.04753169] [0.77035282 0.57473003 0.00816602] [0.68316601 0.47419635 0.10873768] [0.5069055 0.55128705 0.11866104] [0.49718623 0.74846659 0.19526123] [0.47288607 0.95042767 0.12524382] [0.29446489 0.01688236 0.1403082 ]] spacegroup = 14 cell = [[11.1128, 0, 0], [0, 8.3379, 0], [0.79868400588574, 0, 16.536123276595]] ========================================= Step Time Energy fmax BFGS: 0 15:33:45 94.430833 4.327798 BFGS: 1 15:33:45 87.114498 3.921503 BFGS: 2 15:33:45 80.411351 3.560864 BFGS: 3 15:33:45 74.356031 3.267546 BFGS: 4 15:33:45 68.930754 2.998535 BFGS: 5 15:33:45 64.072598 2.788436 BFGS: 6 15:33:45 59.767983 2.652977 BFGS: 7 15:33:45 56.012630 2.539580 BFGS: 8 15:33:45 52.730628 2.467961 BFGS: 9 15:33:45 49.880838 2.411243 BFGS: 10 15:33:45 47.406629 2.364046 BFGS: 11 15:33:46 45.249762 2.323017 BFGS: 12 15:33:46 43.360586 2.286371 BFGS: 13 15:33:46 41.698329 2.253428 BFGS: 14 15:33:46 40.230087 2.223372 BFGS: 15 15:33:46 38.928893 2.195218 BFGS: 16 15:33:46 37.772024 2.168162 BFGS: 17 15:33:46 36.738321 2.141717 BFGS: 18 15:33:46 35.804985 2.115606 BFGS: 19 15:33:46 34.953310 2.089414 BFGS: 20 15:33:46 34.172068 2.062888 BFGS: 21 15:33:46 33.451590 2.035854 BFGS: 22 15:33:46 32.782267 2.008362 BFGS: 23 15:33:46 32.154380 1.980769 BFGS: 24 15:33:46 31.559922 1.953497 BFGS: 25 15:33:46 30.993668 1.927202 BFGS: 26 15:33:46 30.451756 1.902610 BFGS: 27 15:33:46 29.931068 1.878630 BFGS: 28 15:33:46 29.429410 1.853921 BFGS: 29 15:33:46 28.944903 1.828840 BFGS: 30 15:33:46 28.475567 1.804345 BFGS: 31 15:33:46 28.019160 1.781405 BFGS: 32 15:33:46 27.573564 1.759477 BFGS: 33 15:33:46 27.137423 1.737720 BFGS: 34 15:33:46 26.709709 1.716424 BFGS: 35 15:33:46 26.289453 1.695895 BFGS: 36 15:33:46 25.875834 1.676121 BFGS: 37 15:33:46 25.468296 1.656596 BFGS: 38 15:33:46 25.066546 1.636927 BFGS: 39 15:33:46 24.670383 1.617059 BFGS: 40 15:33:47 24.279642 1.596967 BFGS: 41 15:33:47 23.894197 1.576620 BFGS: 42 15:33:47 23.513967 1.555974 BFGS: 43 15:33:47 23.138919 1.534971 BFGS: 44 15:33:47 22.769076 1.513544 BFGS: 45 15:33:47 22.404593 1.491659 BFGS: 46 15:33:47 22.046873 1.469515 BFGS: 47 15:33:47 21.698812 1.447087 BFGS: 48 15:33:47 21.362097 1.424040 BFGS: 49 15:33:47 21.036886 1.400092 BFGS: 50 15:33:47 20.722702 1.375113 BFGS: 51 15:33:47 20.418920 1.349150 BFGS: 52 15:33:47 20.124889 1.322541 BFGS: 53 15:33:47 19.839869 1.296110 BFGS: 54 15:33:47 19.562918 1.285371 BFGS: 55 15:33:47 19.292973 1.281296 BFGS: 56 15:33:47 19.029343 1.277072 BFGS: 57 15:33:47 18.771620 1.272784 BFGS: 58 15:33:47 18.519216 1.268634 BFGS: 59 15:33:47 18.271627 1.264556 BFGS: 60 15:33:47 18.028634 1.260246 BFGS: 61 15:33:47 17.790023 1.255699 BFGS: 62 15:33:47 17.555443 1.251071 BFGS: 63 15:33:47 17.324443 1.246567 BFGS: 64 15:33:47 17.096550 1.242309 BFGS: 65 15:33:47 16.871679 1.238129 BFGS: 66 15:33:47 16.650483 1.233804 BFGS: 67 15:33:48 16.432864 1.229316 BFGS: 68 15:33:48 16.218729 1.224670 BFGS: 69 15:33:48 16.008000 1.219866 BFGS: 70 15:33:48 15.800599 1.214898 BFGS: 71 15:33:48 15.596443 1.209760 BFGS: 72 15:33:48 15.395443 1.204447 BFGS: 73 15:33:48 15.197502 1.198953 BFGS: 74 15:33:48 15.002521 1.193276 BFGS: 75 15:33:48 14.810397 1.187414 BFGS: 76 15:33:48 14.621029 1.181369 BFGS: 77 15:33:48 14.434386 1.175174 BFGS: 78 15:33:48 14.250665 1.168895 BFGS: 79 15:33:48 14.070011 1.162514 BFGS: 80 15:33:49 13.892341 1.155977 BFGS: 81 15:33:49 13.717455 1.149250 BFGS: 82 15:33:49 13.545132 1.142321 BFGS: 83 15:33:49 13.375173 1.135188 BFGS: 84 15:33:49 13.207412 1.127853 BFGS: 85 15:33:49 13.041713 1.120313 BFGS: 86 15:33:49 12.877966 1.112569 BFGS: 87 15:33:49 12.716068 1.104628 BFGS: 88 15:33:49 12.555922 1.096504 BFGS: 89 15:33:50 12.397417 1.088208 BFGS: 90 15:33:50 12.240429 1.079750 BFGS: 91 15:33:50 12.084819 1.071135 BFGS: 92 15:33:50 11.930449 1.062354 BFGS: 93 15:33:50 11.777229 1.053378 BFGS: 94 15:33:50 11.625144 1.044173 BFGS: 95 15:33:50 11.474209 1.034713 BFGS: 96 15:33:50 11.324439 1.024973 BFGS: 97 15:33:50 11.175849 1.014922 BFGS: 98 15:33:50 11.028453 1.004530 BFGS: 99 15:33:50 10.882259 0.993764 BFGS: 100 15:33:50 10.737267 0.982595 BFGS: 101 15:33:50 10.593466 0.971004 BFGS: 102 15:33:50 10.450829 0.961227 BFGS: 103 15:33:50 10.309311 0.955686 BFGS: 104 15:33:50 10.168846 0.949958 BFGS: 105 15:33:50 10.029343 0.944075 BFGS: 106 15:33:50 9.890686 0.938079 BFGS: 107 15:33:50 9.752729 0.932013 BFGS: 108 15:33:50 9.615305 0.925904 BFGS: 109 15:33:50 9.478235 0.919748 BFGS: 110 15:33:50 9.341362 0.913495 BFGS: 111 15:33:50 9.204588 0.907093 BFGS: 112 15:33:50 9.067885 0.900533 BFGS: 113 15:33:50 8.931250 0.893829 BFGS: 114 15:33:50 8.794671 0.886999 BFGS: 115 15:33:51 8.658136 0.880066 BFGS: 116 15:33:51 8.521667 0.873066 BFGS: 117 15:33:51 8.385328 0.866039 BFGS: 118 15:33:51 8.249193 0.859019 BFGS: 119 15:33:51 8.113316 0.852032 BFGS: 120 15:33:51 7.977736 0.845102 BFGS: 121 15:33:51 7.842486 0.838253 BFGS: 122 15:33:51 7.707607 0.831505 BFGS: 123 15:33:51 7.573153 0.824879 BFGS: 124 15:33:51 7.439194 0.818387 BFGS: 125 15:33:51 7.305812 0.812037 BFGS: 126 15:33:51 7.173102 0.805828 BFGS: 127 15:33:51 7.041163 0.799750 BFGS: 128 15:33:51 6.910094 0.793790 BFGS: 129 15:33:52 6.779991 0.787931 BFGS: 130 15:33:52 6.650937 0.782155 BFGS: 131 15:33:52 6.522988 0.776432 BFGS: 132 15:33:52 6.396182 0.770736 BFGS: 133 15:33:52 6.270538 0.765046 BFGS: 134 15:33:52 6.146068 0.759331 BFGS: 135 15:33:52 6.022778 0.753561 BFGS: 136 15:33:52 5.900671 0.747708 BFGS: 137 15:33:52 5.779746 0.741756 BFGS: 138 15:33:52 5.660001 0.735694 BFGS: 139 15:33:52 5.541441 0.729516 BFGS: 140 15:33:52 5.424068 0.723217 BFGS: 141 15:33:52 5.307887 0.716794 BFGS: 142 15:33:52 5.192900 0.710247 BFGS: 143 15:33:52 5.079178 0.703581 BFGS: 144 15:33:52 4.966802 0.696807 BFGS: 145 15:33:52 4.855767 0.689934 BFGS: 146 15:33:52 4.746074 0.682974 BFGS: 147 15:33:52 4.637727 0.675941 BFGS: 148 15:33:53 4.530740 0.668850 BFGS: 149 15:33:53 4.425141 0.661707 BFGS: 150 15:33:53 4.320974 0.654513 BFGS: 151 15:33:53 4.218289 0.647260 BFGS: 152 15:33:53 4.117123 0.639944 BFGS: 153 15:33:53 4.017506 0.632562 BFGS: 154 15:33:53 3.919468 0.625114 BFGS: 155 15:33:53 3.823038 0.617595 BFGS: 156 15:33:53 3.728244 0.610003 BFGS: 157 15:33:53 3.635114 0.602332 BFGS: 158 15:33:53 3.543676 0.594579 BFGS: 159 15:33:53 3.453957 0.586738 BFGS: 160 15:33:53 3.365982 0.578804 BFGS: 161 15:33:53 3.279776 0.570775 BFGS: 162 15:33:53 3.195364 0.562656 BFGS: 163 15:33:53 3.112769 0.554460 BFGS: 164 15:33:54 3.032016 0.546205 BFGS: 165 15:33:54 2.953126 0.537907 BFGS: 166 15:33:54 2.876117 0.529577 BFGS: 167 15:33:54 2.801002 0.521220 BFGS: 168 15:33:54 2.727780 0.512841 BFGS: 169 15:33:54 2.656437 0.504444 BFGS: 170 15:33:54 2.586942 0.496039 BFGS: 171 15:33:54 2.519244 0.487649 BFGS: 172 15:33:54 2.453275 0.479305 BFGS: 173 15:33:54 2.388945 0.471049 BFGS: 174 15:33:54 2.326152 0.462927 BFGS: 175 15:33:54 2.264785 0.454967 BFGS: 176 15:33:54 2.204741 0.447165 BFGS: 177 15:33:54 2.145937 0.439468 BFGS: 178 15:33:54 2.088319 0.431774 BFGS: 179 15:33:54 2.031860 0.423998 BFGS: 180 15:33:54 1.976555 0.416105 BFGS: 181 15:33:54 1.922402 0.408090 BFGS: 182 15:33:54 1.869390 0.399954 BFGS: 183 15:33:54 1.817505 0.391700 BFGS: 184 15:33:54 1.766731 0.383331 BFGS: 185 15:33:54 1.717054 0.374850 BFGS: 186 15:33:54 1.668453 0.366261 BFGS: 187 15:33:55 1.620908 0.357569 BFGS: 188 15:33:55 1.574392 0.348780 BFGS: 189 15:33:55 1.528873 0.339902 BFGS: 190 15:33:55 1.484313 0.330946 BFGS: 191 15:33:55 1.440666 0.321925 BFGS: 192 15:33:55 1.397879 0.315625 BFGS: 193 15:33:55 1.355899 0.314838 BFGS: 194 15:33:55 1.314670 0.313252 BFGS: 195 15:33:55 1.274144 0.310423 BFGS: 196 15:33:55 1.234286 0.306003 BFGS: 197 15:33:55 1.195077 0.299907 BFGS: 198 15:33:55 1.156512 0.292459 BFGS: 199 15:33:55 1.118597 0.284285 BFGS: 200 15:33:55 1.081323 0.284098 BFGS: 201 15:33:55 1.044668 0.284416 BFGS: 202 15:33:56 1.008618 0.283033 BFGS: 203 15:33:56 0.973171 0.280017 BFGS: 204 15:33:56 0.938341 0.275819 BFGS: 205 15:33:56 0.904144 0.271139 BFGS: 206 15:33:56 0.870582 0.266469 BFGS: 207 15:33:56 0.837642 0.261928 BFGS: 208 15:33:56 0.805306 0.257532 BFGS: 209 15:33:56 0.773564 0.253298 BFGS: 210 15:33:56 0.742412 0.251263 BFGS: 211 15:33:56 0.711853 0.251508 BFGS: 212 15:33:56 0.681897 0.251678 BFGS: 213 15:33:56 0.652556 0.251781 BFGS: 214 15:33:56 0.623842 0.251820 BFGS: 215 15:33:56 0.595764 0.251796 BFGS: 216 15:33:56 0.568323 0.251708 BFGS: 217 15:33:57 0.541517 0.251551 BFGS: 218 15:33:57 0.515343 0.251319 BFGS: 219 15:33:57 0.489806 0.251004 BFGS: 220 15:33:57 0.464913 0.250594 BFGS: 221 15:33:57 0.440676 0.250073 BFGS: 222 15:33:57 0.417112 0.249420 BFGS: 223 15:33:57 0.394239 0.248612 BFGS: 224 15:33:57 0.372076 0.247615 BFGS: 225 15:33:57 0.350642 0.246392 BFGS: 226 15:33:57 0.329948 0.244897 BFGS: 227 15:33:57 0.310002 0.243071 BFGS: 228 15:33:57 0.290793 0.240846 BFGS: 229 15:33:57 0.272288 0.238143 BFGS: 230 15:33:57 0.254436 0.234885 BFGS: 231 15:33:57 0.237173 0.231013 BFGS: 232 15:33:57 0.220436 0.226503 BFGS: 233 15:33:57 0.204189 0.221391 BFGS: 234 15:33:57 0.188452 0.215772 BFGS: 235 15:33:57 0.173292 0.209742 BFGS: 236 15:33:57 0.158752 0.203333 BFGS: 237 15:33:57 0.144837 0.196534 BFGS: 238 15:33:57 0.131547 0.189326 BFGS: 239 15:33:57 0.118885 0.181686 BFGS: 240 15:33:57 0.106853 0.174213 BFGS: 241 15:33:57 0.095456 0.172409 BFGS: 242 15:33:57 0.084699 0.169418 BFGS: 243 15:33:57 0.074593 0.165097 BFGS: 244 15:33:57 0.065149 0.159320 BFGS: 245 15:33:57 0.056384 0.151984 BFGS: 246 15:33:57 0.048315 0.143029 BFGS: 247 15:33:57 0.040962 0.132448 BFGS: 248 15:33:57 0.034342 0.120310 BFGS: 249 15:33:57 0.028470 0.106782 BFGS: 250 15:33:57 0.023353 0.092153 BFGS: 251 15:33:57 0.018990 0.076840 BFGS: 252 15:33:57 0.015360 0.061379 BFGS: 253 15:33:57 0.012423 0.056940 BFGS: 254 15:33:57 0.010112 0.056151 BFGS: 255 15:33:57 0.008328 0.054699 BFGS: 256 15:33:57 0.006949 0.052502 BFGS: 257 15:33:57 0.005847 0.049540 BFGS: 258 15:33:57 0.004917 0.045927 BFGS: 259 15:33:57 0.004100 0.041918 BFGS: 260 15:33:57 0.003376 0.037789 BFGS: 261 15:33:57 0.002741 0.033694 BFGS: 262 15:33:57 0.002192 0.029687 BFGS: 263 15:33:57 0.001724 0.025810 BFGS: 264 15:33:57 0.001332 0.022106 BFGS: 265 15:33:57 0.001010 0.018622 BFGS: 266 15:33:57 0.000751 0.015411 BFGS: 267 15:33:57 0.000549 0.012525 BFGS: 268 15:33:57 0.000395 0.010014 BFGS: 269 15:33:57 0.000283 0.007926 BFGS: 270 15:33:57 0.000205 0.006291 BFGS: 271 15:33:57 0.000153 0.005109 BFGS: 272 15:33:57 0.000120 0.004323 BFGS: 273 15:33:57 0.000099 0.003821 BFGS: 274 15:33:57 0.000086 0.003477 BFGS: 275 15:33:58 0.000077 0.003196 BFGS: 276 15:33:58 0.000069 0.002941 BFGS: 277 15:33:58 0.000071 0.002650 BFGS: 278 15:33:58 0.000063 0.002677 BFGS: 279 15:33:58 0.000055 0.002458 BFGS: 280 15:33:58 0.000018 0.001037 BFGS: 281 15:33:58 0.000007 0.000501 BFGS: 282 15:33:58 0.000003 0.000224 BFGS: 283 15:33:58 0.000002 0.000111 BFGS: 284 15:33:58 0.000001 0.000065 BFGS: 285 15:33:58 0.000001 0.000074 BFGS: 286 15:33:58 0.000001 0.000079 BFGS: 287 15:33:58 0.000001 0.000081 BFGS: 288 15:33:58 0.000001 0.000079 BFGS: 289 15:33:58 0.000001 0.000068 BFGS: 290 15:33:58 0.000000 0.000047 BFGS: 291 15:33:58 0.000000 0.000024 BFGS: 292 15:33:58 0.000000 0.000024 BFGS: 293 15:33:58 0.000000 0.000017 BFGS: 294 15:33:58 0.000000 0.000018 BFGS: 295 15:33:58 0.000000 0.000019 BFGS: 296 15:33:58 0.000000 0.000018 BFGS: 297 15:33:58 0.000000 0.000018 BFGS: 298 15:33:58 0.000000 0.000018 BFGS: 299 15:33:58 0.000000 0.000018 BFGS: 300 15:33:58 0.000000 0.000017 BFGS: 301 15:33:58 0.000000 0.000016 BFGS: 302 15:33:58 0.000000 0.000013 BFGS: 303 15:33:58 0.000000 0.000009 BFGS: 304 15:33:58 0.000000 0.000006 BFGS: 305 15:33:58 0.000000 0.000003 BFGS: 306 15:33:58 0.000000 0.000002 BFGS: 307 15:33:58 0.000000 0.000001 BFGS: 308 15:33:58 0.000000 0.000000 BFGS: 309 15:33:58 0.000000 0.000000 BFGS: 310 15:33:58 0.000000 0.000000 BFGS: 311 15:33:58 0.000000 0.000000 BFGS: 312 15:33:58 0.000000 0.000000 BFGS: 313 15:33:58 0.000000 0.000000 BFGS: 314 15:33:58 0.000000 0.000000 BFGS: 315 15:33:58 0.000000 0.000000 BFGS: 316 15:33:58 0.000000 0.000000 BFGS: 317 15:33:58 0.000000 0.000000 BFGS: 318 15:33:58 0.000000 0.000000 BFGS: 319 15:33:58 0.000000 0.000000 BFGS: 320 15:33:58 0.000000 0.000000 BFGS: 321 15:33:58 0.000000 0.000000 BFGS: 322 15:33:58 0.000000 0.000000 BFGS: 323 15:33:58 0.000000 0.000000 Minimization converged after 323 steps. Maximum force component: 6.122347734443989e-09 eV/Angstrom Maximum stress component: 2.59832005739073e-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', 'S', 'S', 'S', 'S'] basis = [[0.29147602 0.98440111 0.10841912] [0.70852398 0.48440111 0.39158088] [0.70852398 0.01559889 0.89158088] [0.29147602 0.51559889 0.60841912] [0.75326509 0.98592768 0.20161132] [0.24673491 0.48592768 0.29838868] [0.24673491 0.01407232 0.79838868] [0.75326509 0.51407232 0.70161132] [0.98927658 0.84853174 0.06460159] [0.01072342 0.34853174 0.43539841] [0.01072342 0.15146826 0.93539841] [0.98927658 0.65146826 0.56460159] [0.85041421 0.58710769 0.90786914] [0.14958579 0.08710769 0.59213086] [0.14958579 0.41289231 0.09213086] [0.85041421 0.91289231 0.40786914] [0.82358266 0.3859646 0.09071069] [0.17641734 0.8859646 0.40928931] [0.17641734 0.6140354 0.90928931] [0.82358266 0.1140354 0.59071069] [0.43335744 0.53177415 0.10742633] [0.56664256 0.03177415 0.39257367] [0.56664256 0.46822585 0.89257367] [0.43335744 0.96822585 0.60742633] [0.46617134 0.82686564 0.24006702] [0.53382866 0.32686564 0.25993298] [0.53382866 0.17313436 0.75993298] [0.46617134 0.67313436 0.74006702] [0.57253636 0.16136599 0.07926702] [0.42746364 0.66136599 0.42073298] [0.42746364 0.83863401 0.92073298] [0.57253636 0.33863401 0.57926702] [0.03168348 0.09346823 0.2537758 ] [0.96831652 0.59346823 0.2462242 ] [0.96831652 0.90653177 0.7462242 ] [0.03168348 0.40653177 0.7537758 ]] cellpar = Cell([[15.027900489519745, 1.2804146040763816e-17, 0.2800307299869273], [9.113121282099153e-18, 11.317449343615902, 4.2772168750404846e-17], [1.5016055098595529, 8.633365155089626e-17, 22.63618101953815]]) forces = [[-8.19616124e-16 5.17640793e-16 -8.79407615e-16] [ 8.19616124e-16 5.17640793e-16 8.79407615e-16] [ 8.19616124e-16 -5.17640793e-16 8.79407615e-16] [-8.19616124e-16 -5.17640793e-16 -8.79407615e-16] [ 2.20632934e-13 -1.51074903e-13 2.14571048e-13] [-2.20632934e-13 -1.51074903e-13 -2.14571048e-13] [-2.20632934e-13 1.51074903e-13 -2.14571048e-13] [ 2.20632934e-13 1.51074903e-13 2.14571048e-13] [-1.82334907e-13 -4.87282839e-12 4.14824663e-12] [ 1.82334907e-13 -4.87282839e-12 -4.14824663e-12] [ 1.82334907e-13 4.87282839e-12 -4.14824663e-12] [-1.82334907e-13 4.87282839e-12 4.14824663e-12] [ 9.13000387e-31 2.86506829e-31 9.06505305e-32] [-9.13000387e-31 2.86506829e-31 -9.06505305e-32] [-9.13000387e-31 -2.86506829e-31 -9.06505305e-32] [ 9.13000387e-31 -2.86506829e-31 9.06505305e-32] [ 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] [ 9.13000387e-31 2.86506829e-31 9.06505305e-32] [-9.13000387e-31 2.86506829e-31 -9.06505305e-32] [-9.13000387e-31 -2.86506829e-31 -9.06505305e-32] [ 9.13000387e-31 -2.86506829e-31 9.06505305e-32] [ 4.65915674e-10 2.81139232e-09 -6.12213228e-09] [-4.65915674e-10 2.81139232e-09 6.12213228e-09] [-4.65915674e-10 -2.81139232e-09 6.12213228e-09] [ 4.65915674e-10 -2.81139232e-09 -6.12213228e-09] [ 4.65694221e-10 -2.81124176e-09 -6.12234773e-09] [-4.65694221e-10 -2.81124176e-09 6.12234773e-09] [-4.65694221e-10 2.81124176e-09 6.12234773e-09] [ 4.65694221e-10 2.81124176e-09 -6.12234773e-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]] stress = [-1.51127397e-13 -5.48690547e-12 -2.59832006e-11 4.42218153e-31 1.97650826e-12 -2.52163027e-30] energy per atom = 7.225004543732914e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0