element(s): ['B', 'N'] AFLOW prototype label: A13B2_hR15_166_a2h_c Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4905681', '2.2603075', '0.11517925', '0.30329954', '0.81962341', '0.50457449', '0.83087705'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'N'] representative atom coordinates = [[0. 0. 0. ] [0.82789204 0.17210796 0.4754075 ] [0.89123248 0.10876752 0.61334201] [0. 0. 0.11517925]] spacegroup = 166 cell = [[5.4906, 0, 0], [-2.7453, 4.7549990820188, 0], [0, 0, 12.4104]] ========================================= Step Time Energy fmax BFGS: 0 13:43:02 -125.968110 1.4351 BFGS: 1 13:43:02 -127.727473 16.4683 BFGS: 2 13:43:02 -128.826321 7.7729 BFGS: 3 13:43:02 -128.120984 2.7052 BFGS: 4 13:43:02 -129.308209 1.9536 BFGS: 5 13:43:02 -130.710911 1.7267 BFGS: 6 13:43:02 -132.402370 2.0264 BFGS: 7 13:43:02 -134.188236 2.0469 BFGS: 8 13:43:02 -136.011591 2.0588 BFGS: 9 13:43:02 -137.845312 2.0632 BFGS: 10 13:43:02 -139.680225 2.0609 BFGS: 11 13:43:02 -141.511478 2.0528 BFGS: 12 13:43:02 -143.004857 1.2225 BFGS: 13 13:43:02 -143.260988 1.4022 BFGS: 14 13:43:02 -143.462228 1.3918 BFGS: 15 13:43:02 -143.868464 1.2927 BFGS: 16 13:43:02 -144.171309 1.4216 BFGS: 17 13:43:02 -144.468862 1.4305 BFGS: 18 13:43:02 -144.745064 1.3936 BFGS: 19 13:43:02 -145.003189 1.3471 BFGS: 20 13:43:02 -145.248301 1.3051 BFGS: 21 13:43:02 -145.485099 1.3159 BFGS: 22 13:43:02 -145.717421 1.3279 BFGS: 23 13:43:02 -145.948730 1.3376 BFGS: 24 13:43:02 -146.184895 1.3314 BFGS: 25 13:43:02 -146.547655 2.5953 BFGS: 26 13:43:02 -146.974518 6.2564 BFGS: 27 13:43:02 -147.552792 13.6350 BFGS: 28 13:43:02 -148.167827 21.9827 BFGS: 29 13:43:02 -148.719712 21.4096 BFGS: 30 13:43:02 -149.127010 5.5243 BFGS: 31 13:43:03 -149.422004 18.0943 BFGS: 32 13:43:03 -150.047347 17.9155 BFGS: 33 13:43:03 -150.723568 16.5222 BFGS: 34 13:43:03 -151.348284 16.6793 BFGS: 35 13:43:03 -151.929264 16.4660 BFGS: 36 13:43:03 -152.508551 11.4639 BFGS: 37 13:43:03 -153.015380 7.7361 BFGS: 38 13:43:03 -153.477144 5.9425 BFGS: 39 13:43:03 -153.911980 4.8859 BFGS: 40 13:43:03 -154.324503 4.2217 BFGS: 41 13:43:03 -154.718522 3.9044 BFGS: 42 13:43:03 -155.105030 4.1978 BFGS: 43 13:43:03 -155.825274 6.4078 BFGS: 44 13:43:03 -157.924033 21.7387 BFGS: 45 13:43:03 -156.697041 14.5989 BFGS: 46 13:43:03 -157.486957 12.5001 BFGS: 47 13:43:03 -158.933772 15.8095 BFGS: 48 13:43:03 -158.629926 18.0269 BFGS: 49 13:43:03 -159.620847 19.4916 BFGS: 50 13:43:03 -160.004393 3.7725 BFGS: 51 13:43:03 -160.245545 15.8973 BFGS: 52 13:43:03 -160.430400 11.3820 BFGS: 53 13:43:03 -160.603979 9.4044 BFGS: 54 13:43:04 -160.741437 7.7847 BFGS: 55 13:43:04 -160.833153 6.0916 BFGS: 56 13:43:04 -160.893143 4.4620 BFGS: 57 13:43:04 -160.934512 4.0807 BFGS: 58 13:43:04 -160.985070 3.8964 BFGS: 59 13:43:04 -161.033148 4.2489 BFGS: 60 13:43:04 -161.088998 4.2181 BFGS: 61 13:43:04 -161.151498 4.2712 BFGS: 62 13:43:04 -161.220427 4.2297 BFGS: 63 13:43:04 -161.293956 4.1503 BFGS: 64 13:43:04 -161.370906 4.0214 BFGS: 65 13:43:04 -161.450063 3.8537 BFGS: 66 13:43:04 -161.530296 3.6496 BFGS: 67 13:43:04 -161.610464 3.4151 BFGS: 68 13:43:04 -161.689443 3.1553 BFGS: 69 13:43:04 -161.766151 2.8765 BFGS: 70 13:43:04 -161.839585 2.5857 BFGS: 71 13:43:04 -161.908856 2.2908 BFGS: 72 13:43:04 -161.973222 2.0010 BFGS: 73 13:43:04 -162.032111 1.7268 BFGS: 74 13:43:04 -162.085140 1.4808 BFGS: 75 13:43:04 -162.132132 1.2774 BFGS: 76 13:43:04 -162.173145 1.1315 BFGS: 77 13:43:04 -162.208485 1.0525 BFGS: 78 13:43:04 -162.238716 1.0369 BFGS: 79 13:43:04 -162.264625 1.0685 BFGS: 80 13:43:04 -162.287098 1.1274 BFGS: 81 13:43:04 -162.306924 1.1992 BFGS: 82 13:43:04 -162.324666 1.2769 BFGS: 83 13:43:04 -162.340669 1.3579 BFGS: 84 13:43:04 -162.355142 1.4415 BFGS: 85 13:43:04 -162.368223 1.5269 BFGS: 86 13:43:04 -162.380012 1.6139 BFGS: 87 13:43:04 -162.390587 1.7025 BFGS: 88 13:43:04 -162.400016 1.7932 BFGS: 89 13:43:04 -162.408366 1.8874 BFGS: 90 13:43:04 -162.415716 1.9874 BFGS: 91 13:43:04 -162.422175 2.0974 BFGS: 92 13:43:04 -162.427934 2.2261 BFGS: 93 13:43:04 -162.432666 2.3587 BFGS: 94 13:43:04 -162.436661 2.4659 BFGS: 95 13:43:04 -162.440475 2.5281 BFGS: 96 13:43:04 -162.443278 2.5470 BFGS: 97 13:43:05 -162.444861 2.4987 BFGS: 98 13:43:05 -162.445667 2.4675 BFGS: 99 13:43:05 -162.445994 2.3951 BFGS: 100 13:43:05 -162.446112 2.3751 BFGS: 101 13:43:05 -162.446136 2.3426 BFGS: 102 13:43:05 -162.446145 2.3192 BFGS: 103 13:43:05 -162.446148 2.3031 BFGS: 104 13:43:05 -162.446149 2.3129 BFGS: 105 13:43:05 -162.446153 2.3163 BFGS: 106 13:43:05 -162.446173 2.3324 BFGS: 107 13:43:05 -162.446213 2.3554 BFGS: 108 13:43:05 -162.446323 2.3969 BFGS: 109 13:43:05 -162.446556 2.4492 BFGS: 110 13:43:05 -162.446956 2.4835 BFGS: 111 13:43:05 -162.447343 2.4431 BFGS: 112 13:43:05 -162.447495 2.3543 BFGS: 113 13:43:05 -162.447517 2.3065 BFGS: 114 13:43:05 -162.447519 2.2967 BFGS: 115 13:43:05 -162.447520 2.2883 BFGS: 116 13:43:05 -162.447521 2.2786 BFGS: 117 13:43:05 -162.447523 2.2693 BFGS: 118 13:43:05 -162.447527 2.2515 BFGS: 119 13:43:05 -162.447537 2.2265 BFGS: 120 13:43:05 -162.447565 2.1843 BFGS: 121 13:43:05 -162.447636 2.1228 BFGS: 122 13:43:05 -162.447829 2.0322 BFGS: 123 13:43:05 -162.448339 1.9198 BFGS: 124 13:43:05 -162.449717 1.9155 BFGS: 125 13:43:05 -162.453439 1.9776 BFGS: 126 13:43:05 -162.463573 2.7521 BFGS: 127 13:43:05 -162.491161 4.5722 BFGS: 128 13:43:05 -162.565354 7.8139 BFGS: 129 13:43:05 -162.664805 10.0363 BFGS: 130 13:43:05 -162.739827 10.9198 BFGS: 131 13:43:05 -162.808761 11.3957 BFGS: 132 13:43:05 -162.873943 11.6672 BFGS: 133 13:43:05 -162.937197 11.8198 BFGS: 134 13:43:05 -162.998733 11.8922 BFGS: 135 13:43:05 -163.059156 11.9087 BFGS: 136 13:43:05 -163.118341 11.8827 BFGS: 137 13:43:05 -163.176748 11.8255 BFGS: 138 13:43:06 -163.234009 11.7428 BFGS: 139 13:43:06 -163.290832 11.6423 BFGS: 140 13:43:06 -163.346222 11.5240 BFGS: 141 13:43:06 -163.402056 11.3986 BFGS: 142 13:43:06 -163.454851 11.2539 BFGS: 143 13:43:06 -163.511951 11.1226 BFGS: 144 13:43:06 -163.559396 10.9467 BFGS: 145 13:43:06 -163.618406 10.8190 BFGS: 146 13:43:06 -163.666576 10.6431 BFGS: 147 13:43:06 -163.718918 10.4849 BFGS: 148 13:43:06 -163.768182 10.3134 BFGS: 149 13:43:06 -163.818095 10.1441 BFGS: 150 13:43:06 -163.866541 9.9690 BFGS: 151 13:43:06 -163.914930 9.7935 BFGS: 152 13:43:06 -163.962169 9.6143 BFGS: 153 13:43:06 -164.009215 9.4344 BFGS: 154 13:43:06 -164.054744 9.2683 BFGS: 155 13:43:06 -164.115887 8.8262 BFGS: 156 13:43:06 -164.181006 8.0765 BFGS: 157 13:43:06 -164.235497 7.4151 BFGS: 158 13:43:06 -164.277148 6.7593 BFGS: 159 13:43:06 -164.321982 5.9613 BFGS: 160 13:43:06 -164.351342 5.3662 BFGS: 161 13:43:06 -164.383458 4.6056 BFGS: 162 13:43:06 -164.407257 3.9809 BFGS: 163 13:43:06 -164.429223 3.3199 BFGS: 164 13:43:06 -164.447015 2.7188 BFGS: 165 13:43:06 -164.462325 2.3844 BFGS: 166 13:43:06 -164.474620 2.3790 BFGS: 167 13:43:06 -164.484818 1.9796 BFGS: 168 13:43:06 -164.492661 2.0749 BFGS: 169 13:43:06 -164.499183 1.2139 BFGS: 170 13:43:06 -164.503679 1.9693 BFGS: 171 13:43:06 -164.508121 0.4741 BFGS: 172 13:43:06 -164.510445 0.6456 BFGS: 173 13:43:06 -164.512210 0.5206 BFGS: 174 13:43:06 -164.512357 0.6972 BFGS: 175 13:43:06 -164.512393 0.6579 BFGS: 176 13:43:06 -164.512408 0.7371 BFGS: 177 13:43:06 -164.512414 0.6991 BFGS: 178 13:43:06 -164.512418 0.7058 BFGS: 179 13:43:06 -164.512418 0.6897 BFGS: 180 13:43:06 -164.512419 0.6815 BFGS: 181 13:43:06 -164.512419 0.6776 BFGS: 182 13:43:06 -164.512420 0.6677 BFGS: 183 13:43:06 -164.512422 0.6535 BFGS: 184 13:43:06 -164.512428 0.6295 BFGS: 185 13:43:06 -164.512444 0.5914 BFGS: 186 13:43:07 -164.512486 0.5302 BFGS: 187 13:43:07 -164.512595 0.4919 BFGS: 188 13:43:07 -164.512880 0.5213 BFGS: 189 13:43:07 -164.513619 0.5662 BFGS: 190 13:43:07 -164.515534 0.6287 BFGS: 191 13:43:07 -164.520473 1.0662 BFGS: 192 13:43:07 -164.528699 1.6581 BFGS: 193 13:43:07 -164.540656 2.1715 BFGS: 194 13:43:07 -164.556480 2.6271 BFGS: 195 13:43:07 -164.576016 3.0410 BFGS: 196 13:43:07 -164.599087 3.4233 BFGS: 197 13:43:07 -164.625374 3.7777 BFGS: 198 13:43:07 -164.654959 4.1046 BFGS: 199 13:43:07 -164.686318 4.4207 BFGS: 200 13:43:07 -164.722719 4.7013 BFGS: 201 13:43:07 -164.755901 5.1144 BFGS: 202 13:43:07 -164.793142 5.4501 BFGS: 203 13:43:07 -164.829152 5.6968 BFGS: 204 13:43:07 -164.863047 5.8538 BFGS: 205 13:43:07 -164.895410 5.9355 BFGS: 206 13:43:07 -164.926576 5.9637 BFGS: 207 13:43:07 -164.956769 5.9546 BFGS: 208 13:43:07 -164.986142 5.9197 BFGS: 209 13:43:07 -165.014795 5.8672 BFGS: 210 13:43:07 -165.042800 5.8026 BFGS: 211 13:43:07 -165.070207 5.7296 BFGS: 212 13:43:07 -165.097051 5.6506 BFGS: 213 13:43:07 -165.123356 5.5673 BFGS: 214 13:43:07 -165.149146 5.4809 BFGS: 215 13:43:07 -165.174429 5.3920 BFGS: 216 13:43:07 -165.199227 5.3020 BFGS: 217 13:43:07 -165.223525 5.2087 BFGS: 218 13:43:07 -165.247397 5.1206 BFGS: 219 13:43:07 -165.270651 5.0108 BFGS: 220 13:43:07 -165.293856 4.9733 BFGS: 221 13:43:07 -165.315847 4.7977 BFGS: 222 13:43:07 -165.338077 4.7460 BFGS: 223 13:43:07 -165.359546 4.6362 BFGS: 224 13:43:07 -165.380665 4.5483 BFGS: 225 13:43:07 -165.401293 4.4498 BFGS: 226 13:43:07 -165.421496 4.3564 BFGS: 227 13:43:07 -165.441245 4.2595 BFGS: 228 13:43:07 -165.460562 4.1648 BFGS: 229 13:43:07 -165.479434 4.0681 BFGS: 230 13:43:07 -165.497877 3.9730 BFGS: 231 13:43:07 -165.515881 3.8764 BFGS: 232 13:43:07 -165.533459 3.7815 BFGS: 233 13:43:07 -165.550601 3.6846 BFGS: 234 13:43:07 -165.567322 3.5906 BFGS: 235 13:43:07 -165.583608 3.4928 BFGS: 236 13:43:07 -165.599482 3.4010 BFGS: 237 13:43:07 -165.614912 3.3000 BFGS: 238 13:43:07 -165.629955 3.2155 BFGS: 239 13:43:07 -165.644517 3.1009 BFGS: 240 13:43:08 -165.658773 3.0455 BFGS: 241 13:43:08 -165.672400 2.8790 BFGS: 242 13:43:08 -165.685939 2.8942 BFGS: 243 13:43:08 -165.698718 2.7041 BFGS: 244 13:43:08 -165.711336 2.6652 BFGS: 245 13:43:08 -165.723394 2.5400 BFGS: 246 13:43:08 -165.735123 2.4624 BFGS: 247 13:43:08 -165.746397 2.3575 BFGS: 248 13:43:08 -165.757296 2.2704 BFGS: 249 13:43:08 -165.767769 2.1714 BFGS: 250 13:43:08 -165.777857 2.0822 BFGS: 251 13:43:08 -165.787530 1.9855 BFGS: 252 13:43:08 -165.796816 1.8963 BFGS: 253 13:43:08 -165.805694 1.8005 BFGS: 254 13:43:08 -165.814188 1.7127 BFGS: 255 13:43:08 -165.822275 1.6168 BFGS: 256 13:43:08 -165.829985 1.5318 BFGS: 257 13:43:08 -165.837287 1.4342 BFGS: 258 13:43:08 -165.844224 1.3552 BFGS: 259 13:43:08 -165.850742 1.2514 BFGS: 260 13:43:08 -165.856923 1.1866 BFGS: 261 13:43:08 -165.862652 1.1211 BFGS: 262 13:43:08 -165.868099 1.0295 BFGS: 263 13:43:08 -165.873044 1.1756 BFGS: 264 13:43:08 -165.877742 0.9061 BFGS: 265 13:43:08 -165.881966 1.1065 BFGS: 266 13:43:08 -165.885886 0.9767 BFGS: 267 13:43:08 -165.889398 1.0661 BFGS: 268 13:43:08 -165.892574 1.0038 BFGS: 269 13:43:08 -165.895376 1.0495 BFGS: 270 13:43:08 -165.897837 1.0077 BFGS: 271 13:43:08 -165.899943 1.0371 BFGS: 272 13:43:08 -165.901718 0.9961 BFGS: 273 13:43:08 -165.903159 1.0222 BFGS: 274 13:43:08 -165.904296 0.9648 BFGS: 275 13:43:08 -165.905141 1.0057 BFGS: 276 13:43:08 -165.905763 0.8810 BFGS: 277 13:43:08 -165.906265 1.0415 BFGS: 278 13:43:08 -165.906900 0.6351 BFGS: 279 13:43:08 -165.908089 0.9208 BFGS: 280 13:43:08 -165.910364 0.7363 BFGS: 281 13:43:08 -165.914095 0.8211 BFGS: 282 13:43:08 -165.919905 0.8244 BFGS: 283 13:43:08 -165.927688 0.7318 BFGS: 284 13:43:08 -165.936159 1.5709 BFGS: 285 13:43:08 -165.942944 2.4786 BFGS: 286 13:43:08 -165.948329 2.8385 BFGS: 287 13:43:08 -165.953235 2.6625 BFGS: 288 13:43:08 -165.958571 2.4883 BFGS: 289 13:43:08 -165.964532 1.5362 BFGS: 290 13:43:08 -165.967688 2.1762 BFGS: 291 13:43:08 -165.970833 1.3955 BFGS: 292 13:43:08 -165.973121 1.3100 BFGS: 293 13:43:08 -165.974996 0.9791 BFGS: 294 13:43:08 -165.976439 0.8715 BFGS: 295 13:43:08 -165.977485 0.5305 BFGS: 296 13:43:08 -165.978060 0.7510 BFGS: 297 13:43:08 -165.978167 0.4264 BFGS: 298 13:43:08 -165.978350 0.1037 BFGS: 299 13:43:09 -165.978439 0.1981 BFGS: 300 13:43:09 -165.978464 0.0652 BFGS: 301 13:43:09 -165.978466 0.0168 BFGS: 302 13:43:09 -165.978466 0.0025 BFGS: 303 13:43:09 -165.978466 0.0005 BFGS: 304 13:43:09 -165.978466 0.0002 BFGS: 305 13:43:09 -165.978466 0.0000 BFGS: 306 13:43:09 -165.978466 0.0000 BFGS: 307 13:43:09 -165.978466 0.0000 BFGS: 308 13:43:09 -165.978466 0.0000 BFGS: 309 13:43:09 -165.978466 0.0000 Minimization converged after 309 steps. Maximum force component: 3.4694189380969494e-09 eV/Angstrom Maximum stress component: 2.578204802111993e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.52512251e-31 5.40366527e-31 2.02737893e-31] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.41104536e-01 1.58895464e-01 4.83491522e-01] [8.41104536e-01 6.82209071e-01 4.83491522e-01] [3.17790929e-01 1.58895464e-01 4.83491522e-01] [1.58895464e-01 8.41104536e-01 5.16508478e-01] [6.82209071e-01 8.41104536e-01 5.16508478e-01] [1.58895464e-01 3.17790929e-01 5.16508478e-01] [5.07771202e-01 4.92228798e-01 8.16824856e-01] [5.07771202e-01 1.55424046e-02 8.16824856e-01] [9.84457595e-01 4.92228798e-01 8.16824856e-01] [8.25562131e-01 1.74437869e-01 8.49841811e-01] [3.48875738e-01 1.74437869e-01 8.49841811e-01] [8.25562131e-01 6.51124262e-01 8.49841811e-01] [1.74437869e-01 8.25562131e-01 1.50158189e-01] [1.74437869e-01 3.48875738e-01 1.50158189e-01] [6.51124262e-01 8.25562131e-01 1.50158189e-01] [4.92228798e-01 5.07771202e-01 1.83175144e-01] [1.55424046e-02 5.07771202e-01 1.83175144e-01] [4.92228798e-01 9.84457595e-01 1.83175144e-01] [9.26129516e-01 7.38704842e-02 5.78734795e-01] [9.26129516e-01 8.52259032e-01 5.78734795e-01] [1.47740968e-01 7.38704842e-02 5.78734795e-01] [7.38704842e-02 9.26129516e-01 4.21265205e-01] [8.52259032e-01 9.26129516e-01 4.21265205e-01] [7.38704842e-02 1.47740968e-01 4.21265205e-01] [5.92796183e-01 4.07203817e-01 9.12068128e-01] [5.92796183e-01 1.85592365e-01 9.12068128e-01] [8.14407635e-01 4.07203817e-01 9.12068128e-01] [7.40537151e-01 2.59462849e-01 7.54598539e-01] [5.18925698e-01 2.59462849e-01 7.54598539e-01] [7.40537151e-01 4.81074302e-01 7.54598539e-01] [2.59462849e-01 7.40537151e-01 2.45401461e-01] [2.59462849e-01 5.18925698e-01 2.45401461e-01] [4.81074302e-01 7.40537151e-01 2.45401461e-01] [4.07203817e-01 5.92796183e-01 8.79318721e-02] [1.85592365e-01 5.92796183e-01 8.79318721e-02] [4.07203817e-01 8.14407635e-01 8.79318721e-02] [0.00000000e+00 0.00000000e+00 1.17797779e-01] [1.00000000e+00 1.00000000e+00 8.82202221e-01] [6.66666667e-01 3.33333333e-01 4.51131112e-01] [6.66666667e-01 3.33333333e-01 2.15535555e-01] [3.33333333e-01 6.66666667e-01 7.84464445e-01] [3.33333333e-01 6.66666667e-01 5.48868888e-01]] cellpar = Cell([[4.74387013239576, 2.0010807068064034e-17, -2.298299819018113e-17], [-2.37193506619788, 4.1083120469089405, 2.6470466123588195e-18], [5.1766158585003026e-17, 1.0313136223818199e-15, 12.346101561126632]]) forces = [[ 2.27393887e-32 5.62653951e-33 -1.22280214e-49] [ 6.17211980e-32 -1.68796185e-32 -2.62686744e-49] [ 2.59878728e-32 1.09623218e-49 -1.25905477e-49] [-1.47230506e-09 8.50035724e-10 2.84030138e-10] [ 3.93062270e-25 -1.70007145e-09 2.84030138e-10] [ 1.47230506e-09 8.50035724e-10 2.84030138e-10] [ 1.47230506e-09 -8.50035724e-10 -2.84030138e-10] [-1.47230506e-09 -8.50035724e-10 -2.84030138e-10] [-3.47350470e-25 1.70007145e-09 -2.84030138e-10] [-1.47230506e-09 8.50035724e-10 2.84030138e-10] [ 3.47350470e-25 -1.70007145e-09 2.84030138e-10] [ 1.47230506e-09 8.50035724e-10 2.84030138e-10] [ 1.47230506e-09 -8.50035724e-10 -2.84030138e-10] [-1.47230506e-09 -8.50035724e-10 -2.84030138e-10] [ 2.05280362e-26 1.70007145e-09 -2.84030138e-10] [-1.47230506e-09 8.50035724e-10 2.84030138e-10] [ 3.08893286e-25 -1.70007145e-09 2.84030138e-10] [ 1.47230506e-09 8.50035724e-10 2.84030138e-10] [ 1.47230506e-09 -8.50035724e-10 -2.84030138e-10] [-1.47230506e-09 -8.50035724e-10 -2.84030138e-10] [-5.54145623e-25 1.70007145e-09 -2.84030138e-10] [-1.63823410e-09 9.45834898e-10 -3.46941894e-09] [ 4.12495024e-26 -1.89166980e-09 -3.46941894e-09] [ 1.63823410e-09 9.45834898e-10 -3.46941894e-09] [ 1.63823410e-09 -9.45834898e-10 3.46941894e-09] [-1.63823410e-09 -9.45834898e-10 3.46941894e-09] [-4.09128009e-25 1.89166980e-09 3.46941894e-09] [-1.63823410e-09 9.45834898e-10 -3.46941894e-09] [ 4.12495024e-26 -1.89166980e-09 -3.46941894e-09] [ 1.63823410e-09 9.45834898e-10 -3.46941894e-09] [ 1.63823410e-09 -9.45834898e-10 3.46941894e-09] [-1.63823410e-09 -9.45834898e-10 3.46941894e-09] [ 1.65545651e-25 1.89166980e-09 3.46941894e-09] [-1.63823410e-09 9.45834898e-10 -3.46941894e-09] [ 4.09128009e-25 -1.89166980e-09 -3.46941894e-09] [ 1.63823410e-09 9.45834898e-10 -3.46941894e-09] [ 1.63823410e-09 -9.45834898e-10 3.46941894e-09] [-1.63823410e-09 -9.45834898e-10 3.46941894e-09] [ 1.65545651e-25 1.89166980e-09 3.46941894e-09] [-2.62798269e-28 -5.06273009e-27 -6.06933670e-11] [ 2.58016500e-28 5.06993206e-27 6.06933670e-11] [-2.60095530e-28 -5.06489068e-27 -6.06933670e-11] [ 2.54379822e-28 5.06561088e-27 6.06933670e-11] [-2.57808597e-28 -5.06417049e-27 -6.06933670e-11] [ 2.53442634e-28 5.06813157e-27 6.06933670e-11]] stress = [-1.27425063e-10 -1.27425063e-10 2.57820480e-10 1.15412355e-25 3.79181517e-26 -4.10048856e-27] energy per atom = -3.6884103487643167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0