element(s): ['Cl', 'O', 'Si'] AFLOW prototype label: A2BC_aP16_2_4i_2i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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: ['6.4821', '1.3339196', '1.3235063', '77.0448', '73.3779', '81.1013', '0.89537315', '0.60780585', '0.71434036', '0.37062343', '0.7072146', '0.85744792', '0.77010309', '0.81816748', '0.13706071', '0.26174087', '0.90865663', '0.3362286', '0.59084576', '0.7071193', '0.49933729', '0.55000574', '0.42311267', '0.69960415', '0.59751731', '0.60551275', '0.68209462', '0.51816766', '0.73995695', '0.32745337'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.89537315 0.60780585 0.71434036] [0.37062343 0.7072146 0.85744792] [0.77010309 0.81816748 0.13706071] [0.26174087 0.90865663 0.3362286 ] [0.59084576 0.7071193 0.49933729] [0.55000574 0.42311267 0.69960415] [0.59751731 0.60551275 0.68209462] [0.51816766 0.73995695 0.32745337]] spacegroup = 2 cell = [[6.4821, 0, 0], [1.3375250027971, 8.5425241250401, 0], [2.4541200864378, 1.5625255436768, 8.0707351174909]] ========================================= Step Time Energy fmax BFGS: 0 17:01:42 -28.646707 8.198245 BFGS: 1 17:01:42 -31.400158 6.251441 BFGS: 2 17:01:43 -33.886232 3.951951 BFGS: 3 17:01:43 -35.846370 3.088908 BFGS: 4 17:01:43 -37.249690 2.546807 BFGS: 5 17:01:43 -38.349158 2.114182 BFGS: 6 17:01:43 -39.265099 1.758168 BFGS: 7 17:01:43 -40.046513 1.454253 BFGS: 8 17:01:43 -40.711595 1.200017 BFGS: 9 17:01:43 -41.272735 1.031768 BFGS: 10 17:01:43 -41.738849 0.908020 BFGS: 11 17:01:43 -42.115755 0.796604 BFGS: 12 17:01:43 -42.416752 0.700684 BFGS: 13 17:01:43 -42.654173 0.622110 BFGS: 14 17:01:43 -42.840330 0.601289 BFGS: 15 17:01:43 -42.987350 0.576883 BFGS: 16 17:01:43 -43.107432 0.651681 BFGS: 17 17:01:43 -43.212180 0.720470 BFGS: 18 17:01:43 -43.307142 0.767977 BFGS: 19 17:01:43 -43.400251 0.787463 BFGS: 20 17:01:43 -43.497023 0.775674 BFGS: 21 17:01:43 -43.601107 0.730972 BFGS: 22 17:01:44 -43.714951 0.653933 BFGS: 23 17:01:44 -43.830777 0.572021 BFGS: 24 17:01:44 -43.936527 0.668038 BFGS: 25 17:01:44 -44.032093 0.765796 BFGS: 26 17:01:44 -44.117383 0.776483 BFGS: 27 17:01:45 -44.192695 0.721342 BFGS: 28 17:01:45 -44.259340 0.611210 BFGS: 29 17:01:46 -44.317779 0.532603 BFGS: 30 17:01:47 -44.366810 0.494151 BFGS: 31 17:01:48 -44.408973 0.459863 BFGS: 32 17:01:48 -44.447185 0.428518 BFGS: 33 17:01:49 -44.483055 0.426161 BFGS: 34 17:01:49 -44.517306 0.425939 BFGS: 35 17:01:49 -44.550303 0.420168 BFGS: 36 17:01:50 -44.582195 0.410705 BFGS: 37 17:01:50 -44.613053 0.398957 BFGS: 38 17:01:51 -44.642897 0.385957 BFGS: 39 17:01:51 -44.671741 0.372445 BFGS: 40 17:01:51 -44.699592 0.358932 BFGS: 41 17:01:51 -44.726466 0.345754 BFGS: 42 17:01:51 -44.752385 0.333118 BFGS: 43 17:01:51 -44.777385 0.321137 BFGS: 44 17:01:51 -44.801512 0.309862 BFGS: 45 17:01:52 -44.824822 0.299299 BFGS: 46 17:01:52 -44.847376 0.289422 BFGS: 47 17:01:52 -44.869239 0.280186 BFGS: 48 17:01:52 -44.890472 0.271536 BFGS: 49 17:01:52 -44.911130 0.263413 BFGS: 50 17:01:53 -44.931262 0.255759 BFGS: 51 17:01:53 -44.950909 0.254787 BFGS: 52 17:01:53 -44.970103 0.258075 BFGS: 53 17:01:53 -44.988867 0.260187 BFGS: 54 17:01:53 -45.007218 0.261138 BFGS: 55 17:01:53 -45.025167 0.260874 BFGS: 56 17:01:53 -45.042718 0.259480 BFGS: 57 17:01:53 -45.059873 0.256967 BFGS: 58 17:01:54 -45.076632 0.253424 BFGS: 59 17:01:54 -45.092990 0.248888 BFGS: 60 17:01:54 -45.108942 0.243444 BFGS: 61 17:01:54 -45.124481 0.237134 BFGS: 62 17:01:54 -45.139600 0.230037 BFGS: 63 17:01:54 -45.154294 0.222188 BFGS: 64 17:01:54 -45.168556 0.213651 BFGS: 65 17:01:54 -45.182382 0.204459 BFGS: 66 17:01:54 -45.195768 0.194666 BFGS: 67 17:01:55 -45.208713 0.184292 BFGS: 68 17:01:55 -45.221220 0.174817 BFGS: 69 17:01:55 -45.233294 0.173781 BFGS: 70 17:01:56 -45.244941 0.173160 BFGS: 71 17:01:56 -45.256175 0.172936 BFGS: 72 17:01:56 -45.267014 0.173079 BFGS: 73 17:01:56 -45.277483 0.173551 BFGS: 74 17:01:56 -45.287616 0.174295 BFGS: 75 17:01:57 -45.297459 0.175243 BFGS: 76 17:01:57 -45.307073 0.176307 BFGS: 77 17:01:57 -45.316543 0.177375 BFGS: 78 17:01:57 -45.325977 0.178300 BFGS: 79 17:01:57 -45.335528 0.178898 BFGS: 80 17:01:57 -45.345399 0.178906 BFGS: 81 17:01:57 -45.355891 0.177960 BFGS: 82 17:01:57 -45.367423 0.175493 BFGS: 83 17:01:58 -45.380104 0.170835 BFGS: 84 17:01:58 -45.394705 0.191071 BFGS: 85 17:01:58 -45.409465 0.211996 BFGS: 86 17:01:58 -45.424751 0.243276 BFGS: 87 17:01:58 -45.441955 0.248409 BFGS: 88 17:01:58 -45.461569 0.280105 BFGS: 89 17:01:58 -45.478270 0.267124 BFGS: 90 17:01:58 -45.494629 0.282640 BFGS: 91 17:01:59 -45.510982 0.256736 BFGS: 92 17:01:59 -45.528443 0.260634 BFGS: 93 17:01:59 -45.546244 0.208006 BFGS: 94 17:01:59 -45.556485 0.195779 BFGS: 95 17:01:59 -45.565115 0.175607 BFGS: 96 17:02:00 -45.571866 0.163148 BFGS: 97 17:02:00 -45.578225 0.157835 BFGS: 98 17:02:00 -45.584250 0.149715 BFGS: 99 17:02:01 -45.590058 0.140865 BFGS: 100 17:02:01 -45.595630 0.132143 BFGS: 101 17:02:01 -45.600959 0.119925 BFGS: 102 17:02:01 -45.606034 0.108731 BFGS: 103 17:02:01 -45.610842 0.094392 BFGS: 104 17:02:01 -45.615457 0.086993 BFGS: 105 17:02:01 -45.619849 0.095974 BFGS: 106 17:02:02 -45.624234 0.077140 BFGS: 107 17:02:02 -45.627884 0.135293 BFGS: 108 17:02:02 -45.631253 0.086707 BFGS: 109 17:02:02 -45.634259 0.080627 BFGS: 110 17:02:02 -45.636686 0.079184 BFGS: 111 17:02:02 -45.638898 0.076285 BFGS: 112 17:02:02 -45.641177 0.071550 BFGS: 113 17:02:02 -45.643995 0.075688 BFGS: 114 17:02:02 -45.648414 0.098421 BFGS: 115 17:02:03 -45.654641 0.147931 BFGS: 116 17:02:03 -45.663449 0.189535 BFGS: 117 17:02:03 -45.670211 0.209672 BFGS: 118 17:02:03 -45.675500 0.205213 BFGS: 119 17:02:03 -45.680167 0.194281 BFGS: 120 17:02:03 -45.684520 0.171733 BFGS: 121 17:02:03 -45.688616 0.143809 BFGS: 122 17:02:04 -45.692576 0.101845 BFGS: 123 17:02:04 -45.696279 0.078088 BFGS: 124 17:02:04 -45.698257 0.056354 BFGS: 125 17:02:04 -45.700032 0.058244 BFGS: 126 17:02:04 -45.701336 0.070898 BFGS: 127 17:02:04 -45.702241 0.062135 BFGS: 128 17:02:04 -45.703525 0.068044 BFGS: 129 17:02:05 -45.705451 0.106609 BFGS: 130 17:02:05 -45.708387 0.160412 BFGS: 131 17:02:05 -45.711456 0.149263 BFGS: 132 17:02:05 -45.714556 0.134622 BFGS: 133 17:02:05 -45.717813 0.110092 BFGS: 134 17:02:05 -45.721557 0.121352 BFGS: 135 17:02:05 -45.725375 0.140671 BFGS: 136 17:02:06 -45.729483 0.132079 BFGS: 137 17:02:06 -45.732144 0.084156 BFGS: 138 17:02:06 -45.733271 0.058920 BFGS: 139 17:02:06 -45.734008 0.055468 BFGS: 140 17:02:06 -45.734896 0.066129 BFGS: 141 17:02:06 -45.736481 0.100297 BFGS: 142 17:02:07 -45.739616 0.144721 BFGS: 143 17:02:07 -45.743213 0.166621 BFGS: 144 17:02:07 -45.747149 0.163049 BFGS: 145 17:02:07 -45.751287 0.145705 BFGS: 146 17:02:07 -45.755313 0.111161 BFGS: 147 17:02:07 -45.758616 0.071020 BFGS: 148 17:02:07 -45.760325 0.075730 BFGS: 149 17:02:07 -45.761182 0.069304 BFGS: 150 17:02:08 -45.763172 0.066124 BFGS: 151 17:02:08 -45.764932 0.107427 BFGS: 152 17:02:08 -45.767417 0.085503 BFGS: 153 17:02:08 -45.769615 0.113766 BFGS: 154 17:02:08 -45.771636 0.081734 BFGS: 155 17:02:08 -45.773985 0.075899 BFGS: 156 17:02:08 -45.776885 0.134629 BFGS: 157 17:02:08 -45.780288 0.171920 BFGS: 158 17:02:08 -45.784729 0.255575 BFGS: 159 17:02:08 -45.789452 0.281264 BFGS: 160 17:02:08 -45.793519 0.226442 BFGS: 161 17:02:09 -45.796489 0.135871 BFGS: 162 17:02:09 -45.798366 0.083081 BFGS: 163 17:02:09 -45.799156 0.050193 BFGS: 164 17:02:09 -45.799709 0.046723 BFGS: 165 17:02:10 -45.800924 0.102180 BFGS: 166 17:02:10 -45.803289 0.178110 BFGS: 167 17:02:10 -45.806924 0.250107 BFGS: 168 17:02:11 -45.811192 0.276094 BFGS: 169 17:02:11 -45.815909 0.281322 BFGS: 170 17:02:11 -45.820876 0.256239 BFGS: 171 17:02:11 -45.825740 0.210627 BFGS: 172 17:02:12 -45.829943 0.122602 BFGS: 173 17:02:12 -45.831861 0.049964 BFGS: 174 17:02:12 -45.832534 0.046833 BFGS: 175 17:02:12 -45.833231 0.058483 BFGS: 176 17:02:12 -45.834036 0.094027 BFGS: 177 17:02:12 -45.835856 0.101000 BFGS: 178 17:02:12 -45.839339 0.107741 BFGS: 179 17:02:13 -45.843661 0.116181 BFGS: 180 17:02:13 -45.847112 0.102955 BFGS: 181 17:02:13 -45.850144 0.092774 BFGS: 182 17:02:13 -45.852739 0.083662 BFGS: 183 17:02:13 -45.854775 0.067645 BFGS: 184 17:02:13 -45.856136 0.046993 BFGS: 185 17:02:13 -45.856822 0.022394 BFGS: 186 17:02:13 -45.856931 0.020934 BFGS: 187 17:02:13 -45.857052 0.021089 BFGS: 188 17:02:13 -45.857237 0.026110 BFGS: 189 17:02:13 -45.857894 0.045066 BFGS: 190 17:02:13 -45.858548 0.039896 BFGS: 191 17:02:13 -45.859461 0.025948 BFGS: 192 17:02:13 -45.860239 0.018041 BFGS: 193 17:02:13 -45.860829 0.031616 BFGS: 194 17:02:13 -45.861139 0.030485 BFGS: 195 17:02:13 -45.861254 0.014104 BFGS: 196 17:02:14 -45.861302 0.013700 BFGS: 197 17:02:14 -45.861335 0.016776 BFGS: 198 17:02:14 -45.861414 0.028296 BFGS: 199 17:02:14 -45.861609 0.047972 BFGS: 200 17:02:14 -45.862042 0.071586 BFGS: 201 17:02:14 -45.862790 0.088825 BFGS: 202 17:02:14 -45.863624 0.071816 BFGS: 203 17:02:14 -45.864084 0.026098 BFGS: 204 17:02:15 -45.864198 0.014822 BFGS: 205 17:02:15 -45.864248 0.014595 BFGS: 206 17:02:15 -45.864365 0.018475 BFGS: 207 17:02:15 -45.864613 0.026094 BFGS: 208 17:02:15 -45.865181 0.037989 BFGS: 209 17:02:15 -45.866158 0.050138 BFGS: 210 17:02:15 -45.867035 0.050140 BFGS: 211 17:02:15 -45.867862 0.045959 BFGS: 212 17:02:15 -45.868540 0.033157 BFGS: 213 17:02:15 -45.868892 0.009585 BFGS: 214 17:02:15 -45.868918 0.005771 BFGS: 215 17:02:16 -45.868929 0.005790 BFGS: 216 17:02:16 -45.868940 0.005485 BFGS: 217 17:02:16 -45.868960 0.008319 BFGS: 218 17:02:16 -45.868997 0.014898 BFGS: 219 17:02:16 -45.869062 0.019989 BFGS: 220 17:02:16 -45.869173 0.025618 BFGS: 221 17:02:16 -45.869320 0.021660 BFGS: 222 17:02:16 -45.869455 0.019438 BFGS: 223 17:02:16 -45.869520 0.007174 BFGS: 224 17:02:16 -45.869541 0.009188 BFGS: 225 17:02:16 -45.869544 0.004878 BFGS: 226 17:02:16 -45.869549 0.004871 BFGS: 227 17:02:16 -45.869571 0.006659 BFGS: 228 17:02:16 -45.869608 0.010252 BFGS: 229 17:02:16 -45.869714 0.016333 BFGS: 230 17:02:16 -45.869947 0.023624 BFGS: 231 17:02:16 -45.870342 0.028717 BFGS: 232 17:02:16 -45.870741 0.029032 BFGS: 233 17:02:16 -45.871111 0.022775 BFGS: 234 17:02:16 -45.871353 0.014008 BFGS: 235 17:02:16 -45.871409 0.009194 BFGS: 236 17:02:16 -45.871415 0.009558 BFGS: 237 17:02:16 -45.871439 0.009185 BFGS: 238 17:02:16 -45.871469 0.009845 BFGS: 239 17:02:16 -45.871578 0.028729 BFGS: 240 17:02:16 -45.871757 0.050406 BFGS: 241 17:02:16 -45.872141 0.077531 BFGS: 242 17:02:16 -45.872544 0.080479 BFGS: 243 17:02:16 -45.872840 0.066009 BFGS: 244 17:02:16 -45.873050 0.044249 BFGS: 245 17:02:16 -45.873170 0.023559 BFGS: 246 17:02:16 -45.873192 0.010884 BFGS: 247 17:02:16 -45.873188 0.008371 BFGS: 248 17:02:16 -45.873181 0.007629 BFGS: 249 17:02:16 -45.873177 0.008845 BFGS: 250 17:02:16 -45.873180 0.013187 BFGS: 251 17:02:16 -45.873193 0.017334 BFGS: 252 17:02:16 -45.873225 0.021609 BFGS: 253 17:02:16 -45.873305 0.034587 BFGS: 254 17:02:16 -45.873478 0.048612 BFGS: 255 17:02:16 -45.873696 0.060264 BFGS: 256 17:02:16 -45.873948 0.076105 BFGS: 257 17:02:16 -45.874213 0.087028 BFGS: 258 17:02:16 -45.874497 0.092803 BFGS: 259 17:02:16 -45.874784 0.093856 BFGS: 260 17:02:16 -45.875081 0.088892 BFGS: 261 17:02:16 -45.875368 0.079279 BFGS: 262 17:02:16 -45.875673 0.054987 BFGS: 263 17:02:17 -45.875869 0.047206 BFGS: 264 17:02:17 -45.876036 0.057366 BFGS: 265 17:02:17 -45.876080 0.005283 BFGS: 266 17:02:17 -45.876103 0.005159 BFGS: 267 17:02:17 -45.876107 0.005021 BFGS: 268 17:02:17 -45.876108 0.004924 BFGS: 269 17:02:17 -45.876110 0.004770 BFGS: 270 17:02:17 -45.876118 0.006236 BFGS: 271 17:02:17 -45.876139 0.012864 BFGS: 272 17:02:17 -45.876192 0.020647 BFGS: 273 17:02:17 -45.876296 0.027266 BFGS: 274 17:02:17 -45.876441 0.025689 BFGS: 275 17:02:17 -45.876523 0.015069 BFGS: 276 17:02:17 -45.876547 0.006106 BFGS: 277 17:02:17 -45.876546 0.003606 BFGS: 278 17:02:17 -45.876550 0.003410 BFGS: 279 17:02:17 -45.876554 0.004161 BFGS: 280 17:02:17 -45.876567 0.006103 BFGS: 281 17:02:17 -45.876595 0.009007 BFGS: 282 17:02:17 -45.876666 0.013389 BFGS: 283 17:02:17 -45.876836 0.019727 BFGS: 284 17:02:17 -45.877082 0.024286 BFGS: 285 17:02:17 -45.877346 0.025722 BFGS: 286 17:02:17 -45.877621 0.024427 BFGS: 287 17:02:17 -45.877882 0.020801 BFGS: 288 17:02:17 -45.878104 0.015261 BFGS: 289 17:02:17 -45.878260 0.008841 BFGS: 290 17:02:17 -45.878338 0.004452 BFGS: 291 17:02:17 -45.878357 0.003609 BFGS: 292 17:02:17 -45.878355 0.005463 BFGS: 293 17:02:17 -45.878370 0.007372 BFGS: 294 17:02:17 -45.878364 0.003665 BFGS: 295 17:02:17 -45.878361 0.003811 BFGS: 296 17:02:17 -45.878362 0.007787 BFGS: 297 17:02:17 -45.878378 0.015060 BFGS: 298 17:02:17 -45.878434 0.025601 BFGS: 299 17:02:17 -45.878577 0.035959 BFGS: 300 17:02:17 -45.878832 0.038206 BFGS: 301 17:02:17 -45.879120 0.027497 BFGS: 302 17:02:17 -45.879237 0.010517 BFGS: 303 17:02:17 -45.879265 0.005026 BFGS: 304 17:02:17 -45.879260 0.003347 BFGS: 305 17:02:17 -45.879255 0.003280 BFGS: 306 17:02:17 -45.879252 0.004931 BFGS: 307 17:02:17 -45.879255 0.008202 BFGS: 308 17:02:17 -45.879271 0.013548 BFGS: 309 17:02:17 -45.879310 0.020100 BFGS: 310 17:02:17 -45.879378 0.023281 BFGS: 311 17:02:17 -45.879454 0.019589 BFGS: 312 17:02:17 -45.879505 0.015282 BFGS: 313 17:02:17 -45.879511 0.004386 BFGS: 314 17:02:17 -45.879505 0.001774 BFGS: 315 17:02:17 -45.879502 0.000882 BFGS: 316 17:02:17 -45.879502 0.000785 BFGS: 317 17:02:17 -45.879502 0.000806 BFGS: 318 17:02:17 -45.879500 0.000822 BFGS: 319 17:02:17 -45.879499 0.000844 BFGS: 320 17:02:17 -45.879497 0.001613 BFGS: 321 17:02:17 -45.879494 0.002793 BFGS: 322 17:02:17 -45.879490 0.004814 BFGS: 323 17:02:17 -45.879484 0.008224 BFGS: 324 17:02:17 -45.879475 0.014689 BFGS: 325 17:02:17 -45.879468 0.024757 BFGS: 326 17:02:17 -45.879467 0.032549 BFGS: 327 17:02:17 -45.879473 0.038897 BFGS: 328 17:02:17 -45.879493 0.043959 BFGS: 329 17:02:17 -45.879550 0.047737 BFGS: 330 17:02:17 -45.879662 0.050079 BFGS: 331 17:02:18 -45.879841 0.051255 BFGS: 332 17:02:18 -45.880085 0.050457 BFGS: 333 17:02:18 -45.880373 0.045787 BFGS: 334 17:02:18 -45.880642 0.034099 BFGS: 335 17:02:18 -45.880778 0.013902 BFGS: 336 17:02:18 -45.880794 0.007198 BFGS: 337 17:02:18 -45.880800 0.002649 BFGS: 338 17:02:18 -45.880798 0.001025 BFGS: 339 17:02:18 -45.880800 0.000939 BFGS: 340 17:02:19 -45.880798 0.000469 BFGS: 341 17:02:19 -45.880799 0.000202 BFGS: 342 17:02:19 -45.880799 0.000041 BFGS: 343 17:02:19 -45.880799 0.000016 BFGS: 344 17:02:19 -45.880799 0.000012 BFGS: 345 17:02:19 -45.880799 0.000001 BFGS: 346 17:02:19 -45.880799 0.000001 BFGS: 347 17:02:19 -45.880799 0.000000 BFGS: 348 17:02:20 -45.880799 0.000000 BFGS: 349 17:02:20 -45.880799 0.000000 BFGS: 350 17:02:20 -45.880799 0.000000 BFGS: 351 17:02:21 -45.880799 0.000000 Minimization converged after 351 steps. Maximum force component: 3.920745936765005e-09 eV/Angstrom Maximum stress component: 2.6445103716236286e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00393292 0.62208127 0.62829825] [0.99606708 0.37791873 0.37170175] [0.56162866 0.68464794 0.97834931] [0.43837134 0.31535206 0.02165069] [0.96902275 0.75371969 0.23823705] [0.03097725 0.24628031 0.76176295] [0.31946387 0.00204862 0.35878031] [0.68053613 0.99795138 0.64121969] [0.5465128 0.66174283 0.49279763] [0.4534872 0.33825717 0.50720237] [0.55835019 0.48494616 0.66515817] [0.44164981 0.51505384 0.33484183] [0.45869712 0.62879958 0.63541914] [0.54130288 0.37120042 0.36458086] [0.48743585 0.64599618 0.36077435] [0.51256415 0.35400382 0.63922565]] cellpar = Cell([[6.776771461461591, 0.5220684844106409, -0.14385891426889685], [1.9544590576698258, 10.708398699404707, -1.120560449865208], [2.4135798017583685, 1.1438640238488287, 10.486617800572025]]) forces = [[ 1.74007359e-10 -1.82420831e-10 -8.52665276e-11] [-1.74007359e-10 1.82420831e-10 8.52665276e-11] [-8.94732617e-11 -1.73037163e-10 -1.40931949e-10] [ 8.94732617e-11 1.73037163e-10 1.40931949e-10] [ 8.05501796e-11 1.07801303e-10 1.69398150e-10] [-8.05501796e-11 -1.07801303e-10 -1.69398150e-10] [ 9.67230503e-11 2.40698758e-11 1.24858695e-11] [-9.67230503e-11 -2.40698758e-11 -1.24858695e-11] [-2.12873463e-10 -3.88880527e-10 -3.30906511e-09] [ 2.12873463e-10 3.88880527e-10 3.30906511e-09] [-1.33418953e-09 -8.55390561e-10 -7.18543218e-10] [ 1.33418953e-09 8.55390561e-10 7.18543218e-10] [-3.40487763e-10 -2.94757654e-09 3.92074594e-09] [ 3.40487763e-10 2.94757654e-09 -3.92074594e-09] [-3.85077203e-10 -3.29698877e-09 7.34586463e-11] [ 3.85077203e-10 3.29698877e-09 -7.34586463e-11]] stress = [ 2.47331864e-12 2.64451037e-11 -1.18827582e-11 -2.07472322e-12 5.35707475e-12 1.34242415e-12] energy per atom = -2.822702939568468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0