element(s): ['C', 'F'] AFLOW prototype label: AB2_aP18_2_3i_6i 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', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2561', '1.0245361', '1.0867793', '92.3375', '109.5216', '94.2659', '0.74461298', '0.71178934', '0.89117856', '0.54846341', '0.82564509', '0.76692795', '0.34535893', '0.74325473', '0.63506149', '0.69254461', '0.50082444', '0.87084965', '0.92948666', '0.75302856', '0.82933108', '0.81214357', '0.77497891', '0.098446409', '0.59062948', '0.03756215', '0.79484963', '0.28038973', '0.54042785', '0.59141671', '0.18507193', '0.86094119', '0.53193952'] model name: Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.74461298 0.71178934 0.89117856] [0.54846341 0.82564509 0.76692795] [0.34535893 0.74325473 0.63506149] [0.69254461 0.50082444 0.87084965] [0.92948666 0.75302856 0.82933108] [0.81214357 0.77497891 0.09844641] [0.59062948 0.03756215 0.79484963] [0.28038973 0.54042785 0.59141671] [0.18507193 0.86094119 0.53193952]] spacegroup = 2 cell = [[6.2561, 0, 0], [-0.47677958043455, 6.3918427226959, 0], [-2.2719688180247, -0.44754315762618, 6.3925162347847]] ========================================= Step Time Energy fmax BFGS: 0 17:14:32 -83.546380 32.2741 BFGS: 1 17:14:32 -86.201212 19.0470 BFGS: 2 17:14:32 -83.128233 32.2842 BFGS: 3 17:14:32 -85.920969 30.8372 BFGS: 4 17:14:32 -89.409204 8.7781 BFGS: 5 17:14:32 -89.905590 3.7757 BFGS: 6 17:14:32 -89.908158 13.3555 BFGS: 7 17:14:32 -90.180934 5.0675 BFGS: 8 17:14:32 -90.268475 3.8047 BFGS: 9 17:14:32 -90.407467 1.5075 BFGS: 10 17:14:32 -90.478770 0.7545 BFGS: 11 17:14:32 -90.557634 1.7778 BFGS: 12 17:14:32 -90.588649 0.6759 BFGS: 13 17:14:32 -90.596731 0.3224 BFGS: 14 17:14:32 -90.599359 0.2174 BFGS: 15 17:14:32 -90.602235 0.2212 BFGS: 16 17:14:32 -90.606582 0.3266 BFGS: 17 17:14:32 -90.612452 0.6814 BFGS: 18 17:14:32 -90.624698 1.1195 BFGS: 19 17:14:32 -90.638961 1.4586 BFGS: 20 17:14:32 -90.654635 1.7411 BFGS: 21 17:14:32 -90.671442 2.0142 BFGS: 22 17:14:32 -90.689112 2.2937 BFGS: 23 17:14:32 -90.707492 2.5811 BFGS: 24 17:14:32 -90.726565 2.8669 BFGS: 25 17:14:32 -90.742972 3.1605 BFGS: 26 17:14:32 -90.763800 3.3879 BFGS: 27 17:14:32 -90.786319 3.5176 BFGS: 28 17:14:32 -90.810788 3.5465 BFGS: 29 17:14:32 -90.837405 3.4466 BFGS: 30 17:14:32 -90.869444 3.1952 BFGS: 31 17:14:32 -90.897732 2.7896 BFGS: 32 17:14:32 -90.924219 2.2884 BFGS: 33 17:14:32 -90.948164 1.6370 BFGS: 34 17:14:32 -90.967061 1.4064 BFGS: 35 17:14:32 -90.989938 0.5962 BFGS: 36 17:14:32 -91.004856 1.0038 BFGS: 37 17:14:33 -91.017355 0.6141 BFGS: 38 17:14:33 -91.027273 0.5676 BFGS: 39 17:14:33 -91.038973 0.5979 BFGS: 40 17:14:33 -91.048719 0.4926 BFGS: 41 17:14:33 -91.060054 0.6987 BFGS: 42 17:14:33 -91.061270 0.5392 BFGS: 43 17:14:33 -91.070023 0.8432 BFGS: 44 17:14:33 -91.089000 0.6862 BFGS: 45 17:14:33 -91.103787 0.6283 BFGS: 46 17:14:33 -91.126395 0.5082 BFGS: 47 17:14:33 -91.136636 0.7546 BFGS: 48 17:14:33 -91.146513 1.0378 BFGS: 49 17:14:33 -91.152336 0.7553 BFGS: 50 17:14:33 -91.156830 0.4987 BFGS: 51 17:14:33 -91.161551 0.1810 BFGS: 52 17:14:33 -91.167683 0.3682 BFGS: 53 17:14:33 -91.166382 0.6851 BFGS: 54 17:14:33 -91.179007 0.5164 BFGS: 55 17:14:33 -91.181695 0.6557 BFGS: 56 17:14:33 -91.186121 0.2581 BFGS: 57 17:14:33 -91.189190 0.1521 BFGS: 58 17:14:33 -91.191682 0.2691 BFGS: 59 17:14:33 -91.191709 0.3422 BFGS: 60 17:14:33 -91.203166 0.3657 BFGS: 61 17:14:33 -91.205482 0.8325 BFGS: 62 17:14:33 -91.212209 0.7687 BFGS: 63 17:14:33 -91.222236 0.3956 BFGS: 64 17:14:33 -91.224760 0.2959 BFGS: 65 17:14:33 -91.227033 0.1217 BFGS: 66 17:14:33 -91.231641 0.2554 BFGS: 67 17:14:33 -91.234486 0.4046 BFGS: 68 17:14:33 -91.237900 0.4904 BFGS: 69 17:14:33 -91.242444 0.5127 BFGS: 70 17:14:33 -91.247341 0.5330 BFGS: 71 17:14:33 -91.253319 0.5739 BFGS: 72 17:14:33 -91.259168 0.5492 BFGS: 73 17:14:33 -91.265791 0.5595 BFGS: 74 17:14:33 -91.271575 0.4969 BFGS: 75 17:14:33 -91.277678 0.4491 BFGS: 76 17:14:33 -91.281996 0.3090 BFGS: 77 17:14:33 -91.284101 0.1399 BFGS: 78 17:14:33 -91.284690 0.0743 BFGS: 79 17:14:33 -91.285806 0.1565 BFGS: 80 17:14:33 -91.286912 0.2299 BFGS: 81 17:14:33 -91.290027 0.3839 BFGS: 82 17:14:33 -91.296288 0.5329 BFGS: 83 17:14:33 -91.301728 0.5667 BFGS: 84 17:14:34 -91.306423 0.5497 BFGS: 85 17:14:34 -91.311177 0.4954 BFGS: 86 17:14:34 -91.315456 0.4110 BFGS: 87 17:14:34 -91.319383 0.3828 BFGS: 88 17:14:34 -91.322962 0.3489 BFGS: 89 17:14:34 -91.326189 0.3138 BFGS: 90 17:14:34 -91.329053 0.2784 BFGS: 91 17:14:34 -91.331553 0.2435 BFGS: 92 17:14:34 -91.333692 0.2093 BFGS: 93 17:14:34 -91.335480 0.1759 BFGS: 94 17:14:34 -91.336929 0.1435 BFGS: 95 17:14:34 -91.338056 0.1119 BFGS: 96 17:14:34 -91.338884 0.0868 BFGS: 97 17:14:34 -91.339444 0.0634 BFGS: 98 17:14:34 -91.339792 0.0334 BFGS: 99 17:14:34 -91.339993 0.0347 BFGS: 100 17:14:34 -91.340387 0.0773 BFGS: 101 17:14:34 -91.341161 0.1424 BFGS: 102 17:14:34 -91.342284 0.2021 BFGS: 103 17:14:34 -91.343866 0.2520 BFGS: 104 17:14:34 -91.345411 0.2833 BFGS: 105 17:14:34 -91.347363 0.3124 BFGS: 106 17:14:34 -91.349458 0.3232 BFGS: 107 17:14:34 -91.351770 0.3322 BFGS: 108 17:14:34 -91.354207 0.3123 BFGS: 109 17:14:34 -91.356930 0.2781 BFGS: 110 17:14:34 -91.359255 0.1165 BFGS: 111 17:14:34 -91.359724 0.0632 BFGS: 112 17:14:34 -91.361171 0.1273 BFGS: 113 17:14:34 -91.361471 0.0252 BFGS: 114 17:14:34 -91.361578 0.0190 BFGS: 115 17:14:34 -91.361632 0.0157 BFGS: 116 17:14:34 -91.361779 0.0297 BFGS: 117 17:14:34 -91.361972 0.0457 BFGS: 118 17:14:34 -91.362376 0.0664 BFGS: 119 17:14:34 -91.362953 0.0832 BFGS: 120 17:14:34 -91.363832 0.1006 BFGS: 121 17:14:34 -91.364722 0.1139 BFGS: 122 17:14:34 -91.365772 0.1241 BFGS: 123 17:14:34 -91.366910 0.1299 BFGS: 124 17:14:34 -91.367053 0.2096 BFGS: 125 17:14:34 -91.368163 0.2106 BFGS: 126 17:14:34 -91.370271 0.1377 BFGS: 127 17:14:34 -91.368753 0.1610 BFGS: 128 17:14:34 -91.372541 0.1466 BFGS: 129 17:14:34 -91.373691 0.1538 BFGS: 130 17:14:34 -91.374832 0.1596 BFGS: 131 17:14:34 -91.375964 0.1654 BFGS: 132 17:14:34 -91.377090 0.1709 BFGS: 133 17:14:34 -91.378212 0.1762 BFGS: 134 17:14:34 -91.379334 0.1819 BFGS: 135 17:14:34 -91.380461 0.1901 BFGS: 136 17:14:34 -91.381599 0.1976 BFGS: 137 17:14:34 -91.382753 0.2042 BFGS: 138 17:14:34 -91.383928 0.2092 BFGS: 139 17:14:34 -91.385130 0.2122 BFGS: 140 17:14:35 -91.386214 0.2152 BFGS: 141 17:14:35 -91.387647 0.1937 BFGS: 142 17:14:35 -91.388955 0.2023 BFGS: 143 17:14:35 -91.390354 0.1714 BFGS: 144 17:14:35 -91.391624 0.1803 BFGS: 145 17:14:35 -91.392893 0.1270 BFGS: 146 17:14:35 -91.393941 0.1428 BFGS: 147 17:14:35 -91.394967 0.0804 BFGS: 148 17:14:35 -91.395685 0.0900 BFGS: 149 17:14:35 -91.396335 0.0701 BFGS: 150 17:14:35 -91.396701 0.0483 BFGS: 151 17:14:35 -91.396999 0.1093 BFGS: 152 17:14:35 -91.397241 0.0680 BFGS: 153 17:14:35 -91.397819 0.0517 BFGS: 154 17:14:35 -91.398512 0.0389 BFGS: 155 17:14:35 -91.399069 0.0450 BFGS: 156 17:14:35 -91.399647 0.0584 BFGS: 157 17:14:35 -91.400327 0.0845 BFGS: 158 17:14:35 -91.401067 0.1072 BFGS: 159 17:14:35 -91.401897 0.1301 BFGS: 160 17:14:35 -91.402809 0.1515 BFGS: 161 17:14:35 -91.403916 0.1725 BFGS: 162 17:14:35 -91.405084 0.2106 BFGS: 163 17:14:35 -91.406286 0.2362 BFGS: 164 17:14:35 -91.407578 0.2638 BFGS: 165 17:14:35 -91.408964 0.2907 BFGS: 166 17:14:35 -91.410461 0.3179 BFGS: 167 17:14:35 -91.411047 0.3452 BFGS: 168 17:14:35 -91.413223 0.4008 BFGS: 169 17:14:35 -91.415367 0.4284 BFGS: 170 17:14:35 -91.417520 0.4485 BFGS: 171 17:14:35 -91.419683 0.4595 BFGS: 172 17:14:35 -91.421870 0.4607 BFGS: 173 17:14:35 -91.424081 0.4606 BFGS: 174 17:14:35 -91.426305 0.4542 BFGS: 175 17:14:35 -91.428519 0.4363 BFGS: 176 17:14:35 -91.430686 0.4066 BFGS: 177 17:14:35 -91.432759 0.3661 BFGS: 178 17:14:35 -91.434688 0.3162 BFGS: 179 17:14:35 -91.436428 0.2584 BFGS: 180 17:14:35 -91.437838 0.2001 BFGS: 181 17:14:35 -91.438959 0.1526 BFGS: 182 17:14:35 -91.440744 0.0968 BFGS: 183 17:14:35 -91.441071 0.4316 BFGS: 184 17:14:35 -91.441728 0.0941 BFGS: 185 17:14:35 -91.442420 0.1014 BFGS: 186 17:14:35 -91.443034 0.0942 BFGS: 187 17:14:35 -91.443562 0.1065 BFGS: 188 17:14:35 -91.441185 0.1474 BFGS: 189 17:14:35 -91.444190 0.1016 BFGS: 190 17:14:35 -91.442157 0.1711 BFGS: 191 17:14:35 -91.445358 0.0941 BFGS: 192 17:14:36 -91.446119 0.0558 BFGS: 193 17:14:36 -91.446978 0.2710 BFGS: 194 17:14:36 -91.447609 0.1892 BFGS: 195 17:14:36 -91.448446 0.2909 BFGS: 196 17:14:36 -91.449044 0.3650 BFGS: 197 17:14:36 -91.450618 0.4291 BFGS: 198 17:14:36 -91.452399 0.4323 BFGS: 199 17:14:36 -91.454534 0.4416 BFGS: 200 17:14:36 -91.456819 0.4167 BFGS: 201 17:14:36 -91.459603 0.4482 BFGS: 202 17:14:36 -91.461859 0.2989 BFGS: 203 17:14:36 -91.465101 0.4158 BFGS: 204 17:14:36 -91.466861 0.1805 BFGS: 205 17:14:36 -91.468771 0.1696 BFGS: 206 17:14:36 -91.469355 0.1825 BFGS: 207 17:14:36 -91.469852 0.1728 BFGS: 208 17:14:36 -91.470299 0.1759 BFGS: 209 17:14:36 -91.470614 0.1701 BFGS: 210 17:14:36 -91.471687 0.1355 BFGS: 211 17:14:36 -91.472363 0.1559 BFGS: 212 17:14:36 -91.472592 0.1994 BFGS: 213 17:14:36 -91.471155 0.3160 BFGS: 214 17:14:36 -91.472645 0.3039 BFGS: 215 17:14:36 -91.474014 0.2747 BFGS: 216 17:14:36 -91.475729 0.1213 BFGS: 217 17:14:36 -91.476673 0.0858 BFGS: 218 17:14:36 -91.479846 0.0872 BFGS: 219 17:14:36 -91.480102 0.1104 BFGS: 220 17:14:36 -91.480273 0.0857 BFGS: 221 17:14:36 -91.477757 0.0973 BFGS: 222 17:14:36 -91.480730 0.1129 BFGS: 223 17:14:36 -91.480850 0.0986 BFGS: 224 17:14:36 -91.481410 0.0871 BFGS: 225 17:14:36 -91.482265 0.0835 BFGS: 226 17:14:36 -91.483173 0.0891 BFGS: 227 17:14:36 -91.483176 0.1223 BFGS: 228 17:14:36 -91.484322 0.1861 BFGS: 229 17:14:36 -91.485195 0.1878 BFGS: 230 17:14:36 -91.486195 0.2644 BFGS: 231 17:14:36 -91.486870 0.2257 BFGS: 232 17:14:36 -91.488270 0.3482 BFGS: 233 17:14:36 -91.488834 0.3213 BFGS: 234 17:14:36 -91.488855 0.4103 BFGS: 235 17:14:36 -91.490008 0.3444 BFGS: 236 17:14:36 -91.491495 0.3435 BFGS: 237 17:14:36 -91.493689 0.1652 BFGS: 238 17:14:36 -91.494917 0.1303 BFGS: 239 17:14:36 -91.496502 0.0686 BFGS: 240 17:14:37 -91.497543 0.1346 BFGS: 241 17:14:37 -91.497941 0.1151 BFGS: 242 17:14:37 -91.498095 0.0901 BFGS: 243 17:14:37 -91.498166 0.0517 BFGS: 244 17:14:37 -91.498190 0.0201 BFGS: 245 17:14:37 -91.498197 0.0159 BFGS: 246 17:14:37 -91.498215 0.0105 BFGS: 247 17:14:37 -91.498227 0.0114 BFGS: 248 17:14:37 -91.498595 0.0266 BFGS: 249 17:14:37 -91.498227 0.0753 BFGS: 250 17:14:37 -91.498285 0.0431 BFGS: 251 17:14:37 -91.498321 0.0300 BFGS: 252 17:14:37 -91.498394 0.0409 BFGS: 253 17:14:37 -91.498992 0.0924 BFGS: 254 17:14:37 -91.498838 0.1458 BFGS: 255 17:14:37 -91.499200 0.1776 BFGS: 256 17:14:37 -91.499609 0.1890 BFGS: 257 17:14:37 -91.500041 0.1953 BFGS: 258 17:14:37 -91.500474 0.1942 BFGS: 259 17:14:37 -91.500893 0.1888 BFGS: 260 17:14:37 -91.501283 0.1780 BFGS: 261 17:14:37 -91.501637 0.1671 BFGS: 262 17:14:37 -91.501949 0.1479 BFGS: 263 17:14:37 -91.502220 0.1434 BFGS: 264 17:14:37 -91.502447 0.0902 BFGS: 265 17:14:37 -91.502622 0.1571 BFGS: 266 17:14:37 -91.502786 0.0989 BFGS: 267 17:14:37 -91.502927 0.0883 BFGS: 268 17:14:37 -91.503075 0.0560 BFGS: 269 17:14:37 -91.503182 0.0559 BFGS: 270 17:14:37 -91.503206 0.0700 BFGS: 271 17:14:37 -91.503224 0.0074 BFGS: 272 17:14:37 -91.503227 0.0111 BFGS: 273 17:14:37 -91.503232 0.0057 BFGS: 274 17:14:37 -91.503233 0.0064 BFGS: 275 17:14:37 -91.503235 0.0030 BFGS: 276 17:14:37 -91.503236 0.0026 BFGS: 277 17:14:37 -91.503237 0.0038 BFGS: 278 17:14:37 -91.503238 0.0047 BFGS: 279 17:14:37 -91.503240 0.0049 BFGS: 280 17:14:37 -91.503244 0.0038 BFGS: 281 17:14:37 -91.503251 0.0049 BFGS: 282 17:14:37 -91.503268 0.0085 BFGS: 283 17:14:37 -91.503304 0.0177 BFGS: 284 17:14:37 -91.503373 0.0273 BFGS: 285 17:14:37 -91.503478 0.0346 BFGS: 286 17:14:38 -91.503580 0.0260 BFGS: 287 17:14:38 -91.503627 0.0149 BFGS: 288 17:14:38 -91.503636 0.0066 BFGS: 289 17:14:38 -91.503637 0.0029 BFGS: 290 17:14:38 -91.503638 0.0012 BFGS: 291 17:14:38 -91.503638 0.0008 BFGS: 292 17:14:38 -91.503638 0.0007 BFGS: 293 17:14:38 -91.503638 0.0011 BFGS: 294 17:14:38 -91.503638 0.0025 BFGS: 295 17:14:38 -91.503638 0.0046 BFGS: 296 17:14:38 -91.503639 0.0077 BFGS: 297 17:14:38 -91.503641 0.0118 BFGS: 298 17:14:38 -91.503645 0.0162 BFGS: 299 17:14:38 -91.503651 0.0188 BFGS: 300 17:14:38 -91.503660 0.0167 BFGS: 301 17:14:38 -91.503668 0.0098 BFGS: 302 17:14:38 -91.503671 0.0038 BFGS: 303 17:14:38 -91.503672 0.0026 BFGS: 304 17:14:38 -91.503673 0.0016 BFGS: 305 17:14:38 -91.503673 0.0005 BFGS: 306 17:14:38 -91.503673 0.0003 BFGS: 307 17:14:38 -91.503673 0.0003 BFGS: 308 17:14:38 -91.503673 0.0005 BFGS: 309 17:14:38 -91.503673 0.0009 BFGS: 310 17:14:38 -91.503673 0.0013 BFGS: 311 17:14:38 -91.503673 0.0022 BFGS: 312 17:14:38 -91.503673 0.0031 BFGS: 313 17:14:38 -91.503674 0.0047 BFGS: 314 17:14:38 -91.503677 0.0056 BFGS: 315 17:14:38 -91.503681 0.0069 BFGS: 316 17:14:38 -91.503686 0.0059 BFGS: 317 17:14:38 -91.503690 0.0055 BFGS: 318 17:14:38 -91.503692 0.0036 BFGS: 319 17:14:38 -91.503692 0.0050 BFGS: 320 17:14:38 -91.503692 0.0004 BFGS: 321 17:14:38 -91.503692 0.0005 BFGS: 322 17:14:38 -91.503692 0.0003 BFGS: 323 17:14:38 -91.503692 0.0001 BFGS: 324 17:14:38 -91.503692 0.0000 BFGS: 325 17:14:38 -91.503692 0.0000 BFGS: 326 17:14:38 -91.503692 0.0000 BFGS: 327 17:14:38 -91.503692 0.0000 BFGS: 328 17:14:38 -91.503692 0.0000 BFGS: 329 17:14:38 -91.503692 0.0000 BFGS: 330 17:14:38 -91.503692 0.0000 BFGS: 331 17:14:38 -91.503692 0.0000 Minimization converged after 331 steps. Maximum force component: 5.131924465082183e-09 eV/Angstrom Maximum stress component: 8.012074190446071e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.78130507 0.7478864 0.96521189] [0.21869493 0.2521136 0.03478811] [0.62434016 0.92204733 0.85335748] [0.37565984 0.07795267 0.14664252] [0.45276423 0.86638463 0.68751855] [0.54723577 0.13361537 0.31248145] [0.71693051 0.60303421 0.06863878] [0.28306949 0.39696579 0.93136122] [0.83089109 0.64717 0.80333157] [0.16910891 0.35283 0.19666843] [0.95446755 0.82103535 0.13713638] [0.04553245 0.17896465 0.86286362] [0.66063911 0.13052266 0.92390786] [0.33936089 0.86947734 0.07609214] [0.42635788 0.66649726 0.62693146] [0.57364212 0.33350274 0.37306854] [0.29692753 0.00940948 0.5719621 ] [0.70307247 0.99059052 0.4280379 ]] cellpar = Cell([[7.624900290909274, 0.6781036189945444, -0.1519961258462403], [-0.03900600351008897, 6.637180416439145, 0.3300279148167379], [-2.8340411920669464, -0.40167684519377933, 5.926391072261889]]) forces = [[-3.55607840e-09 7.20015444e-10 6.70253656e-10] [ 3.55607840e-09 -7.20015444e-10 -6.70253656e-10] [-1.63501982e-09 -2.93716463e-09 -5.13192447e-09] [ 1.63501982e-09 2.93716463e-09 5.13192447e-09] [ 3.35315320e-09 1.67294797e-09 3.08594394e-09] [-3.35315320e-09 -1.67294797e-09 -3.08594394e-09] [ 1.93312150e-09 8.32179102e-10 -1.65070779e-09] [-1.93312150e-09 -8.32179102e-10 1.65070779e-09] [-1.75214833e-09 1.27588088e-10 -2.34621915e-10] [ 1.75214833e-09 -1.27588088e-10 2.34621915e-10] [-1.66063704e-10 1.12953165e-09 9.07379149e-10] [ 1.66063704e-10 -1.12953165e-09 -9.07379149e-10] [-2.98624153e-11 -3.81974696e-09 -1.01432285e-09] [ 2.98624153e-11 3.81974696e-09 1.01432285e-09] [ 7.58871404e-10 5.66322648e-10 1.63141645e-09] [-7.58871404e-10 -5.66322648e-10 -1.63141645e-09] [ 1.34474675e-09 7.92200036e-10 1.33309128e-09] [-1.34474675e-09 -7.92200036e-10 -1.33309128e-09]] stress = [ 7.43588517e-11 8.01207419e-11 5.48863820e-11 1.01323145e-11 3.85210787e-11 -3.48500855e-12] energy per atom = -5.036619949494865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0