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 16:03:27 -28.646707 8.1982 BFGS: 1 16:03:27 -31.400158 6.2514 BFGS: 2 16:03:27 -33.886232 3.9520 BFGS: 3 16:03:27 -35.846370 3.0889 BFGS: 4 16:03:27 -37.249690 2.5468 BFGS: 5 16:03:27 -38.349158 2.1142 BFGS: 6 16:03:27 -39.265099 1.7582 BFGS: 7 16:03:27 -40.046513 1.4543 BFGS: 8 16:03:27 -40.711595 1.2000 BFGS: 9 16:03:27 -41.272735 1.0318 BFGS: 10 16:03:27 -41.738849 0.9080 BFGS: 11 16:03:27 -42.115755 0.7966 BFGS: 12 16:03:27 -42.416752 0.7007 BFGS: 13 16:03:27 -42.654173 0.6221 BFGS: 14 16:03:27 -42.840330 0.6013 BFGS: 15 16:03:27 -42.987350 0.5769 BFGS: 16 16:03:27 -43.107432 0.6517 BFGS: 17 16:03:27 -43.212180 0.7205 BFGS: 18 16:03:27 -43.307142 0.7680 BFGS: 19 16:03:27 -43.400251 0.7875 BFGS: 20 16:03:27 -43.497023 0.7757 BFGS: 21 16:03:27 -43.601107 0.7310 BFGS: 22 16:03:27 -43.714951 0.6539 BFGS: 23 16:03:27 -43.830777 0.5720 BFGS: 24 16:03:27 -43.936527 0.6680 BFGS: 25 16:03:27 -44.032093 0.7658 BFGS: 26 16:03:27 -44.117383 0.7765 BFGS: 27 16:03:27 -44.192695 0.7213 BFGS: 28 16:03:27 -44.259340 0.6112 BFGS: 29 16:03:27 -44.317779 0.5326 BFGS: 30 16:03:28 -44.366810 0.4942 BFGS: 31 16:03:28 -44.408973 0.4599 BFGS: 32 16:03:28 -44.447185 0.4285 BFGS: 33 16:03:28 -44.483055 0.4262 BFGS: 34 16:03:28 -44.517306 0.4259 BFGS: 35 16:03:28 -44.550303 0.4202 BFGS: 36 16:03:28 -44.582195 0.4107 BFGS: 37 16:03:28 -44.613053 0.3990 BFGS: 38 16:03:28 -44.642897 0.3860 BFGS: 39 16:03:28 -44.671741 0.3724 BFGS: 40 16:03:28 -44.699592 0.3589 BFGS: 41 16:03:28 -44.726466 0.3458 BFGS: 42 16:03:28 -44.752385 0.3331 BFGS: 43 16:03:28 -44.777385 0.3211 BFGS: 44 16:03:28 -44.801512 0.3099 BFGS: 45 16:03:28 -44.824822 0.2993 BFGS: 46 16:03:28 -44.847376 0.2894 BFGS: 47 16:03:28 -44.869239 0.2802 BFGS: 48 16:03:28 -44.890472 0.2715 BFGS: 49 16:03:28 -44.911130 0.2634 BFGS: 50 16:03:28 -44.931262 0.2558 BFGS: 51 16:03:28 -44.950909 0.2548 BFGS: 52 16:03:28 -44.970103 0.2581 BFGS: 53 16:03:28 -44.988867 0.2602 BFGS: 54 16:03:28 -45.007218 0.2611 BFGS: 55 16:03:28 -45.025167 0.2609 BFGS: 56 16:03:28 -45.042718 0.2595 BFGS: 57 16:03:28 -45.059873 0.2570 BFGS: 58 16:03:28 -45.076632 0.2534 BFGS: 59 16:03:28 -45.092990 0.2489 BFGS: 60 16:03:28 -45.108942 0.2434 BFGS: 61 16:03:28 -45.124481 0.2371 BFGS: 62 16:03:28 -45.139600 0.2300 BFGS: 63 16:03:28 -45.154294 0.2222 BFGS: 64 16:03:28 -45.168556 0.2137 BFGS: 65 16:03:28 -45.182382 0.2045 BFGS: 66 16:03:28 -45.195768 0.1947 BFGS: 67 16:03:28 -45.208713 0.1843 BFGS: 68 16:03:28 -45.221220 0.1748 BFGS: 69 16:03:28 -45.233294 0.1738 BFGS: 70 16:03:28 -45.244941 0.1732 BFGS: 71 16:03:28 -45.256175 0.1729 BFGS: 72 16:03:28 -45.267014 0.1731 BFGS: 73 16:03:28 -45.277483 0.1736 BFGS: 74 16:03:28 -45.287616 0.1743 BFGS: 75 16:03:28 -45.297459 0.1752 BFGS: 76 16:03:28 -45.307073 0.1763 BFGS: 77 16:03:28 -45.316543 0.1774 BFGS: 78 16:03:28 -45.325977 0.1783 BFGS: 79 16:03:28 -45.335528 0.1789 BFGS: 80 16:03:28 -45.345399 0.1789 BFGS: 81 16:03:28 -45.355891 0.1780 BFGS: 82 16:03:28 -45.367423 0.1755 BFGS: 83 16:03:28 -45.380104 0.1708 BFGS: 84 16:03:28 -45.394705 0.1911 BFGS: 85 16:03:28 -45.409465 0.2120 BFGS: 86 16:03:28 -45.424751 0.2433 BFGS: 87 16:03:28 -45.441955 0.2484 BFGS: 88 16:03:28 -45.461569 0.2801 BFGS: 89 16:03:28 -45.478270 0.2671 BFGS: 90 16:03:28 -45.494629 0.2826 BFGS: 91 16:03:28 -45.510982 0.2567 BFGS: 92 16:03:28 -45.528443 0.2606 BFGS: 93 16:03:28 -45.546244 0.2080 BFGS: 94 16:03:28 -45.556485 0.1958 BFGS: 95 16:03:29 -45.565115 0.1756 BFGS: 96 16:03:29 -45.571866 0.1631 BFGS: 97 16:03:29 -45.578225 0.1578 BFGS: 98 16:03:29 -45.584250 0.1497 BFGS: 99 16:03:29 -45.590058 0.1409 BFGS: 100 16:03:29 -45.595630 0.1321 BFGS: 101 16:03:29 -45.600959 0.1199 BFGS: 102 16:03:29 -45.606034 0.1087 BFGS: 103 16:03:29 -45.610842 0.0944 BFGS: 104 16:03:29 -45.615457 0.0870 BFGS: 105 16:03:29 -45.619849 0.0960 BFGS: 106 16:03:29 -45.624234 0.0771 BFGS: 107 16:03:29 -45.627884 0.1353 BFGS: 108 16:03:29 -45.631253 0.0867 BFGS: 109 16:03:29 -45.634259 0.0806 BFGS: 110 16:03:29 -45.636686 0.0792 BFGS: 111 16:03:29 -45.638898 0.0763 BFGS: 112 16:03:29 -45.641177 0.0715 BFGS: 113 16:03:29 -45.643995 0.0757 BFGS: 114 16:03:29 -45.648414 0.0984 BFGS: 115 16:03:29 -45.654641 0.1479 BFGS: 116 16:03:29 -45.663449 0.1895 BFGS: 117 16:03:29 -45.670211 0.2097 BFGS: 118 16:03:29 -45.675500 0.2052 BFGS: 119 16:03:29 -45.680167 0.1943 BFGS: 120 16:03:29 -45.684520 0.1717 BFGS: 121 16:03:29 -45.688616 0.1438 BFGS: 122 16:03:29 -45.692576 0.1018 BFGS: 123 16:03:29 -45.696279 0.0781 BFGS: 124 16:03:29 -45.698257 0.0564 BFGS: 125 16:03:29 -45.700032 0.0582 BFGS: 126 16:03:29 -45.701336 0.0709 BFGS: 127 16:03:29 -45.702241 0.0621 BFGS: 128 16:03:29 -45.703525 0.0680 BFGS: 129 16:03:29 -45.705451 0.1066 BFGS: 130 16:03:29 -45.708387 0.1604 BFGS: 131 16:03:29 -45.711456 0.1493 BFGS: 132 16:03:29 -45.714556 0.1346 BFGS: 133 16:03:29 -45.717813 0.1101 BFGS: 134 16:03:29 -45.721557 0.1214 BFGS: 135 16:03:29 -45.725375 0.1407 BFGS: 136 16:03:29 -45.729483 0.1321 BFGS: 137 16:03:29 -45.732144 0.0842 BFGS: 138 16:03:29 -45.733271 0.0589 BFGS: 139 16:03:29 -45.734008 0.0555 BFGS: 140 16:03:29 -45.734896 0.0661 BFGS: 141 16:03:29 -45.736481 0.1003 BFGS: 142 16:03:29 -45.739616 0.1447 BFGS: 143 16:03:29 -45.743213 0.1666 BFGS: 144 16:03:29 -45.747149 0.1630 BFGS: 145 16:03:29 -45.751287 0.1457 BFGS: 146 16:03:29 -45.755313 0.1112 BFGS: 147 16:03:29 -45.758616 0.0710 BFGS: 148 16:03:30 -45.760325 0.0757 BFGS: 149 16:03:30 -45.761182 0.0693 BFGS: 150 16:03:30 -45.763172 0.0661 BFGS: 151 16:03:30 -45.764932 0.1074 BFGS: 152 16:03:30 -45.767417 0.0855 BFGS: 153 16:03:30 -45.769615 0.1138 BFGS: 154 16:03:30 -45.771636 0.0817 BFGS: 155 16:03:30 -45.773985 0.0759 BFGS: 156 16:03:30 -45.776885 0.1346 BFGS: 157 16:03:30 -45.780288 0.1719 BFGS: 158 16:03:30 -45.784729 0.2556 BFGS: 159 16:03:30 -45.789452 0.2813 BFGS: 160 16:03:30 -45.793519 0.2264 BFGS: 161 16:03:30 -45.796489 0.1359 BFGS: 162 16:03:30 -45.798366 0.0831 BFGS: 163 16:03:30 -45.799156 0.0502 BFGS: 164 16:03:30 -45.799709 0.0467 BFGS: 165 16:03:30 -45.800924 0.1022 BFGS: 166 16:03:30 -45.803289 0.1781 BFGS: 167 16:03:30 -45.806924 0.2501 BFGS: 168 16:03:30 -45.811192 0.2761 BFGS: 169 16:03:30 -45.815909 0.2813 BFGS: 170 16:03:30 -45.820876 0.2562 BFGS: 171 16:03:30 -45.825740 0.2106 BFGS: 172 16:03:30 -45.829943 0.1226 BFGS: 173 16:03:30 -45.831861 0.0500 BFGS: 174 16:03:31 -45.832534 0.0468 BFGS: 175 16:03:31 -45.833231 0.0585 BFGS: 176 16:03:31 -45.834036 0.0940 BFGS: 177 16:03:31 -45.835856 0.1010 BFGS: 178 16:03:31 -45.839339 0.1077 BFGS: 179 16:03:31 -45.843661 0.1162 BFGS: 180 16:03:31 -45.847112 0.1030 BFGS: 181 16:03:31 -45.850144 0.0928 BFGS: 182 16:03:31 -45.852739 0.0837 BFGS: 183 16:03:31 -45.854775 0.0676 BFGS: 184 16:03:31 -45.856136 0.0470 BFGS: 185 16:03:31 -45.856822 0.0224 BFGS: 186 16:03:31 -45.856931 0.0209 BFGS: 187 16:03:31 -45.857052 0.0211 BFGS: 188 16:03:31 -45.857237 0.0261 BFGS: 189 16:03:31 -45.857894 0.0451 BFGS: 190 16:03:31 -45.858548 0.0399 BFGS: 191 16:03:32 -45.859461 0.0259 BFGS: 192 16:03:32 -45.860239 0.0180 BFGS: 193 16:03:32 -45.860829 0.0316 BFGS: 194 16:03:32 -45.861139 0.0305 BFGS: 195 16:03:32 -45.861254 0.0141 BFGS: 196 16:03:32 -45.861302 0.0137 BFGS: 197 16:03:32 -45.861335 0.0168 BFGS: 198 16:03:32 -45.861414 0.0283 BFGS: 199 16:03:32 -45.861609 0.0480 BFGS: 200 16:03:32 -45.862042 0.0716 BFGS: 201 16:03:32 -45.862790 0.0888 BFGS: 202 16:03:32 -45.863624 0.0718 BFGS: 203 16:03:32 -45.864084 0.0261 BFGS: 204 16:03:32 -45.864198 0.0148 BFGS: 205 16:03:32 -45.864248 0.0146 BFGS: 206 16:03:32 -45.864365 0.0185 BFGS: 207 16:03:33 -45.864613 0.0261 BFGS: 208 16:03:33 -45.865181 0.0380 BFGS: 209 16:03:33 -45.866158 0.0501 BFGS: 210 16:03:33 -45.867035 0.0501 BFGS: 211 16:03:33 -45.867862 0.0460 BFGS: 212 16:03:33 -45.868540 0.0332 BFGS: 213 16:03:33 -45.868892 0.0096 BFGS: 214 16:03:33 -45.868918 0.0058 BFGS: 215 16:03:33 -45.868929 0.0058 BFGS: 216 16:03:33 -45.868940 0.0055 BFGS: 217 16:03:33 -45.868960 0.0083 BFGS: 218 16:03:33 -45.868997 0.0149 BFGS: 219 16:03:33 -45.869062 0.0200 BFGS: 220 16:03:33 -45.869173 0.0256 BFGS: 221 16:03:33 -45.869320 0.0217 BFGS: 222 16:03:33 -45.869455 0.0194 BFGS: 223 16:03:33 -45.869520 0.0072 BFGS: 224 16:03:33 -45.869541 0.0092 BFGS: 225 16:03:33 -45.869544 0.0049 BFGS: 226 16:03:33 -45.869549 0.0049 BFGS: 227 16:03:33 -45.869571 0.0067 BFGS: 228 16:03:33 -45.869608 0.0103 BFGS: 229 16:03:33 -45.869714 0.0163 BFGS: 230 16:03:34 -45.869947 0.0236 BFGS: 231 16:03:34 -45.870342 0.0287 BFGS: 232 16:03:34 -45.870741 0.0290 BFGS: 233 16:03:34 -45.871111 0.0228 BFGS: 234 16:03:34 -45.871353 0.0140 BFGS: 235 16:03:34 -45.871409 0.0092 BFGS: 236 16:03:34 -45.871415 0.0096 BFGS: 237 16:03:34 -45.871439 0.0092 BFGS: 238 16:03:34 -45.871469 0.0098 BFGS: 239 16:03:34 -45.871578 0.0287 BFGS: 240 16:03:34 -45.871757 0.0504 BFGS: 241 16:03:34 -45.872141 0.0775 BFGS: 242 16:03:34 -45.872544 0.0805 BFGS: 243 16:03:34 -45.872840 0.0660 BFGS: 244 16:03:34 -45.873050 0.0442 BFGS: 245 16:03:34 -45.873170 0.0236 BFGS: 246 16:03:34 -45.873192 0.0109 BFGS: 247 16:03:34 -45.873188 0.0084 BFGS: 248 16:03:34 -45.873181 0.0076 BFGS: 249 16:03:34 -45.873177 0.0088 BFGS: 250 16:03:34 -45.873180 0.0132 BFGS: 251 16:03:34 -45.873193 0.0173 BFGS: 252 16:03:34 -45.873225 0.0216 BFGS: 253 16:03:34 -45.873305 0.0346 BFGS: 254 16:03:35 -45.873477 0.0486 BFGS: 255 16:03:35 -45.873696 0.0602 BFGS: 256 16:03:35 -45.873947 0.0762 BFGS: 257 16:03:35 -45.874212 0.0871 BFGS: 258 16:03:35 -45.874497 0.0929 BFGS: 259 16:03:35 -45.874783 0.0939 BFGS: 260 16:03:35 -45.875081 0.0889 BFGS: 261 16:03:35 -45.875367 0.0793 BFGS: 262 16:03:35 -45.875673 0.0550 BFGS: 263 16:03:35 -45.875869 0.0472 BFGS: 264 16:03:35 -45.876035 0.0574 BFGS: 265 16:03:35 -45.876080 0.0053 BFGS: 266 16:03:35 -45.876103 0.0052 BFGS: 267 16:03:35 -45.876107 0.0050 BFGS: 268 16:03:35 -45.876108 0.0049 BFGS: 269 16:03:35 -45.876110 0.0048 BFGS: 270 16:03:35 -45.876118 0.0062 BFGS: 271 16:03:35 -45.876139 0.0129 BFGS: 272 16:03:36 -45.876192 0.0206 BFGS: 273 16:03:36 -45.876296 0.0273 BFGS: 274 16:03:36 -45.876441 0.0257 BFGS: 275 16:03:36 -45.876523 0.0151 BFGS: 276 16:03:36 -45.876547 0.0061 BFGS: 277 16:03:36 -45.876546 0.0036 BFGS: 278 16:03:36 -45.876550 0.0034 BFGS: 279 16:03:36 -45.876554 0.0042 BFGS: 280 16:03:36 -45.876567 0.0061 BFGS: 281 16:03:36 -45.876595 0.0090 BFGS: 282 16:03:36 -45.876666 0.0134 BFGS: 283 16:03:36 -45.876835 0.0197 BFGS: 284 16:03:36 -45.877082 0.0242 BFGS: 285 16:03:36 -45.877346 0.0257 BFGS: 286 16:03:36 -45.877620 0.0244 BFGS: 287 16:03:36 -45.877882 0.0208 BFGS: 288 16:03:36 -45.878104 0.0152 BFGS: 289 16:03:36 -45.878260 0.0088 BFGS: 290 16:03:36 -45.878338 0.0044 BFGS: 291 16:03:36 -45.878357 0.0036 BFGS: 292 16:03:36 -45.878355 0.0055 BFGS: 293 16:03:36 -45.878370 0.0074 BFGS: 294 16:03:36 -45.878364 0.0037 BFGS: 295 16:03:36 -45.878361 0.0038 BFGS: 296 16:03:36 -45.878362 0.0078 BFGS: 297 16:03:36 -45.878378 0.0151 BFGS: 298 16:03:36 -45.878434 0.0257 BFGS: 299 16:03:36 -45.878576 0.0361 BFGS: 300 16:03:37 -45.878831 0.0383 BFGS: 301 16:03:37 -45.879119 0.0275 BFGS: 302 16:03:37 -45.879237 0.0107 BFGS: 303 16:03:37 -45.879265 0.0050 BFGS: 304 16:03:37 -45.879260 0.0034 BFGS: 305 16:03:37 -45.879255 0.0033 BFGS: 306 16:03:37 -45.879252 0.0049 BFGS: 307 16:03:37 -45.879255 0.0081 BFGS: 308 16:03:37 -45.879272 0.0133 BFGS: 309 16:03:37 -45.879310 0.0196 BFGS: 310 16:03:37 -45.879379 0.0229 BFGS: 311 16:03:37 -45.879455 0.0196 BFGS: 312 16:03:37 -45.879506 0.0152 BFGS: 313 16:03:37 -45.879511 0.0042 BFGS: 314 16:03:37 -45.879504 0.0018 BFGS: 315 16:03:37 -45.879502 0.0008 BFGS: 316 16:03:37 -45.879502 0.0008 BFGS: 317 16:03:37 -45.879502 0.0008 BFGS: 318 16:03:37 -45.879501 0.0008 BFGS: 319 16:03:37 -45.879499 0.0008 BFGS: 320 16:03:37 -45.879497 0.0016 BFGS: 321 16:03:37 -45.879494 0.0028 BFGS: 322 16:03:37 -45.879490 0.0048 BFGS: 323 16:03:37 -45.879483 0.0083 BFGS: 324 16:03:37 -45.879474 0.0148 BFGS: 325 16:03:37 -45.879466 0.0249 BFGS: 326 16:03:37 -45.879465 0.0328 BFGS: 327 16:03:37 -45.879471 0.0393 BFGS: 328 16:03:38 -45.879491 0.0444 BFGS: 329 16:03:38 -45.879549 0.0482 BFGS: 330 16:03:38 -45.879663 0.0504 BFGS: 331 16:03:38 -45.879845 0.0514 BFGS: 332 16:03:38 -45.880092 0.0503 BFGS: 333 16:03:38 -45.880381 0.0454 BFGS: 334 16:03:38 -45.880647 0.0335 BFGS: 335 16:03:38 -45.880780 0.0134 BFGS: 336 16:03:38 -45.880795 0.0070 BFGS: 337 16:03:38 -45.880800 0.0025 BFGS: 338 16:03:38 -45.880798 0.0010 BFGS: 339 16:03:38 -45.880800 0.0009 BFGS: 340 16:03:38 -45.880798 0.0005 BFGS: 341 16:03:38 -45.880799 0.0002 BFGS: 342 16:03:38 -45.880799 0.0000 BFGS: 343 16:03:38 -45.880799 0.0000 BFGS: 344 16:03:38 -45.880799 0.0000 BFGS: 345 16:03:38 -45.880799 0.0000 BFGS: 346 16:03:38 -45.880799 0.0000 BFGS: 347 16:03:38 -45.880799 0.0000 BFGS: 348 16:03:38 -45.880799 0.0000 BFGS: 349 16:03:38 -45.880799 0.0000 BFGS: 350 16:03:38 -45.880799 0.0000 BFGS: 351 16:03:38 -45.880799 0.0000 Minimization converged after 351 steps. Maximum force component: 3.7255085452597044e-09 eV/Angstrom Maximum stress component: 2.7469835588179242e-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([[6.776771464078623, 0.522068473813368, -0.14385882897444538], [1.954459089207509, 10.708398696716761, -1.1205604219260141], [2.413579672013031, 1.1438640173029724, 10.486617830462718]]) forces = [[ 1.10988092e-10 -2.06871442e-10 -1.28793937e-10] [-1.10988092e-10 2.06871442e-10 1.28793937e-10] [-6.86432421e-11 -1.12703580e-10 -1.77911725e-10] [ 6.86432421e-11 1.12703580e-10 1.77911725e-10] [ 8.07498029e-11 1.56574282e-10 1.28244988e-10] [-8.07498029e-11 -1.56574282e-10 -1.28244988e-10] [ 8.89561635e-11 1.97738479e-11 -1.53324826e-11] [-8.89561635e-11 -1.97738479e-11 1.53324826e-11] [-5.00604282e-11 -3.15972626e-10 -2.60108510e-09] [ 5.00604282e-11 3.15972626e-10 2.60108510e-09] [-1.38395753e-09 -9.19856756e-10 -7.66230177e-10] [ 1.38395753e-09 9.19856756e-10 7.66230177e-10] [-2.27719743e-10 -3.10158469e-09 3.53602309e-09] [ 2.27719743e-10 3.10158469e-09 -3.53602309e-09] [-6.12945601e-10 -3.72550855e-09 -9.31900106e-11] [ 6.12945601e-10 3.72550855e-09 9.31900106e-11]] stress = [ 1.17313026e-12 2.74698356e-11 -1.25483588e-11 -2.72737162e-12 4.31495787e-12 1.42862110e-12] energy per atom = -2.8227029395686354 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0