element(s): ['S'] AFLOW prototype label: A_mC40_15_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.5813', '0.81034952', '0.69396155', '74.5683', '0.070951922', '0.45298695', '0.26812171', '0.57659718', '0.81159421', '0.41308517', '0.69434039', '0.70031103', '0.30410549', '0.15638769', '0.088553191', '0.15134003', '0.070210712', '0.94753469', '0.27059334'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.42904808 0.95298695 0.73187829] [0.42340282 0.81159421 0.58691483] [0.30565961 0.70031103 0.69589451] [0.84361231 0.08855319 0.84865997] [0.92978929 0.94753469 0.72940666]] spacegroup = 15 cell = [[13.5813, 0, 0], [0, 11.0056, 0], [2.5078667520688, 0, 9.0851166400805]] ========================================= Step Time Energy fmax BFGS: 0 17:03:48 48.771347 5.448593 BFGS: 1 17:03:48 38.783490 4.606863 BFGS: 2 17:03:48 30.382994 3.910556 BFGS: 3 17:03:48 23.328231 3.309709 BFGS: 4 17:03:48 17.397118 2.795774 BFGS: 5 17:03:49 12.419502 2.356852 BFGS: 6 17:03:49 8.259557 1.981927 BFGS: 7 17:03:49 4.820357 1.665839 BFGS: 8 17:03:49 2.003362 1.396673 BFGS: 9 17:03:49 -0.275388 1.166289 BFGS: 10 17:03:49 -2.085963 0.967253 BFGS: 11 17:03:50 -3.485838 0.792984 BFGS: 12 17:03:50 -4.522073 0.638353 BFGS: 13 17:03:50 -5.234646 0.500707 BFGS: 14 17:03:50 -5.662020 0.380674 BFGS: 15 17:03:50 -5.852400 0.282425 BFGS: 16 17:03:50 -5.897974 0.282286 BFGS: 17 17:03:51 -5.967277 0.317624 BFGS: 18 17:03:51 -6.091913 0.315556 BFGS: 19 17:03:51 -6.231164 0.271304 BFGS: 20 17:03:51 -6.375703 0.247861 BFGS: 21 17:03:51 -6.511145 0.243838 BFGS: 22 17:03:52 -6.624253 0.248611 BFGS: 23 17:03:52 -6.707756 0.254571 BFGS: 24 17:03:52 -6.764544 0.317416 BFGS: 25 17:03:52 -6.819629 0.377697 BFGS: 26 17:03:52 -6.937891 0.430848 BFGS: 27 17:03:52 -7.067387 0.439549 BFGS: 28 17:03:53 -7.201044 0.421899 BFGS: 29 17:03:53 -7.332769 0.391516 BFGS: 30 17:03:53 -7.460093 0.355416 BFGS: 31 17:03:53 -7.582175 0.323557 BFGS: 32 17:03:53 -7.698408 0.327006 BFGS: 33 17:03:53 -7.808013 0.326684 BFGS: 34 17:03:53 -7.910067 0.322441 BFGS: 35 17:03:54 -8.003648 0.317813 BFGS: 36 17:03:54 -8.088106 0.310527 BFGS: 37 17:03:54 -8.164004 0.299801 BFGS: 38 17:03:54 -8.235592 0.290548 BFGS: 39 17:03:54 -8.316396 0.293856 BFGS: 40 17:03:55 -8.429616 0.304922 BFGS: 41 17:03:55 -8.587481 0.316964 BFGS: 42 17:03:55 -8.740407 0.289785 BFGS: 43 17:03:55 -8.871608 0.299090 BFGS: 44 17:03:55 -8.924069 0.302710 BFGS: 45 17:03:55 -8.947695 0.302368 BFGS: 46 17:03:56 -8.977745 0.300573 BFGS: 47 17:03:56 -9.013857 0.298312 BFGS: 48 17:03:56 -9.061123 0.297648 BFGS: 49 17:03:56 -9.115037 0.298432 BFGS: 50 17:03:56 -9.173186 0.299766 BFGS: 51 17:03:57 -9.234054 0.301053 BFGS: 52 17:03:57 -9.296767 0.301949 BFGS: 53 17:03:57 -9.360591 0.302245 BFGS: 54 17:03:57 -9.424869 0.301812 BFGS: 55 17:03:57 -9.488983 0.300568 BFGS: 56 17:03:57 -9.552354 0.298466 BFGS: 57 17:03:58 -9.614444 0.296241 BFGS: 58 17:03:58 -9.674761 0.297780 BFGS: 59 17:03:58 -9.732866 0.298999 BFGS: 60 17:03:58 -9.788371 0.299881 BFGS: 61 17:03:58 -9.840948 0.300424 BFGS: 62 17:03:59 -9.890325 0.300635 BFGS: 63 17:03:59 -9.936292 0.300533 BFGS: 64 17:03:59 -9.978711 0.300145 BFGS: 65 17:03:59 -10.017523 0.299509 BFGS: 66 17:03:59 -10.052768 0.298671 BFGS: 67 17:03:59 -10.084602 0.297689 BFGS: 68 17:04:00 -10.113329 0.296631 BFGS: 69 17:04:00 -10.139429 0.295579 BFGS: 70 17:04:00 -10.163585 0.294628 BFGS: 71 17:04:00 -10.186675 0.293878 BFGS: 72 17:04:00 -10.209581 0.293427 BFGS: 73 17:04:00 -10.233176 0.293334 BFGS: 74 17:04:01 -10.258276 0.293611 BFGS: 75 17:04:01 -10.285409 0.294222 BFGS: 76 17:04:01 -10.314821 0.295105 BFGS: 77 17:04:01 -10.346545 0.296182 BFGS: 78 17:04:01 -10.380473 0.297373 BFGS: 79 17:04:01 -10.416411 0.298600 BFGS: 80 17:04:02 -10.454122 0.299790 BFGS: 81 17:04:02 -10.493347 0.300879 BFGS: 82 17:04:02 -10.533819 0.301810 BFGS: 83 17:04:02 -10.575272 0.302534 BFGS: 84 17:04:02 -10.617447 0.303009 BFGS: 85 17:04:02 -10.660096 0.303201 BFGS: 86 17:04:03 -10.702983 0.303082 BFGS: 87 17:04:03 -10.745889 0.302630 BFGS: 88 17:04:03 -10.788616 0.301831 BFGS: 89 17:04:03 -10.830983 0.300673 BFGS: 90 17:04:03 -10.872831 0.299152 BFGS: 91 17:04:03 -10.914023 0.297265 BFGS: 92 17:04:04 -10.954442 0.295016 BFGS: 93 17:04:04 -10.993993 0.292411 BFGS: 94 17:04:04 -11.032599 0.289457 BFGS: 95 17:04:04 -11.070204 0.286167 BFGS: 96 17:04:04 -11.106773 0.282553 BFGS: 97 17:04:04 -11.142289 0.278631 BFGS: 98 17:04:05 -11.176753 0.274418 BFGS: 99 17:04:05 -11.210189 0.269931 BFGS: 100 17:04:05 -11.242639 0.265188 BFGS: 101 17:04:05 -11.274167 0.260210 BFGS: 102 17:04:05 -11.304856 0.255017 BFGS: 103 17:04:05 -11.334812 0.249627 BFGS: 104 17:04:06 -11.364158 0.244059 BFGS: 105 17:04:06 -11.393032 0.238331 BFGS: 106 17:04:06 -11.421589 0.232458 BFGS: 107 17:04:06 -11.449990 0.226451 BFGS: 108 17:04:06 -11.478400 0.220319 BFGS: 109 17:04:06 -11.506980 0.214065 BFGS: 110 17:04:07 -11.535881 0.207690 BFGS: 111 17:04:07 -11.565242 0.204340 BFGS: 112 17:04:07 -11.595179 0.217367 BFGS: 113 17:04:07 -11.625791 0.229036 BFGS: 114 17:04:07 -11.657153 0.238983 BFGS: 115 17:04:07 -11.689327 0.246835 BFGS: 116 17:04:08 -11.722363 0.252170 BFGS: 117 17:04:08 -11.756321 0.254485 BFGS: 118 17:04:08 -11.791292 0.253112 BFGS: 119 17:04:08 -11.827450 0.247068 BFGS: 120 17:04:08 -11.865176 0.234696 BFGS: 121 17:04:08 -11.905375 0.212598 BFGS: 122 17:04:09 -11.950495 0.175260 BFGS: 123 17:04:09 -11.986419 0.197869 BFGS: 124 17:04:09 -12.025449 0.214126 BFGS: 125 17:04:09 -12.053364 0.195396 BFGS: 126 17:04:09 -12.072021 0.164842 BFGS: 127 17:04:10 -12.097968 0.166392 BFGS: 128 17:04:10 -12.114864 0.172956 BFGS: 129 17:04:10 -12.131549 0.178477 BFGS: 130 17:04:10 -12.148188 0.183517 BFGS: 131 17:04:10 -12.165128 0.187381 BFGS: 132 17:04:11 -12.181380 0.190767 BFGS: 133 17:04:11 -12.196970 0.192579 BFGS: 134 17:04:11 -12.210305 0.193978 BFGS: 135 17:04:11 -12.221296 0.192236 BFGS: 136 17:04:11 -12.227031 0.190452 BFGS: 137 17:04:12 -12.230522 0.183552 BFGS: 138 17:04:12 -12.237523 0.174573 BFGS: 139 17:04:12 -12.245222 0.165105 BFGS: 140 17:04:12 -12.253806 0.156397 BFGS: 141 17:04:13 -12.263059 0.148464 BFGS: 142 17:04:13 -12.272872 0.141581 BFGS: 143 17:04:13 -12.283064 0.135982 BFGS: 144 17:04:14 -12.293327 0.132058 BFGS: 145 17:04:14 -12.303078 0.130581 BFGS: 146 17:04:14 -12.309203 0.132713 BFGS: 147 17:04:14 -12.313034 0.137216 BFGS: 148 17:04:15 -12.316519 0.143076 BFGS: 149 17:04:15 -12.320541 0.149451 BFGS: 150 17:04:15 -12.325776 0.155395 BFGS: 151 17:04:15 -12.332944 0.159792 BFGS: 152 17:04:16 -12.342736 0.161577 BFGS: 153 17:04:16 -12.354567 0.160076 BFGS: 154 17:04:16 -12.364283 0.156877 BFGS: 155 17:04:16 -12.373153 0.152865 BFGS: 156 17:04:17 -12.381553 0.148379 BFGS: 157 17:04:17 -12.389623 0.143582 BFGS: 158 17:04:17 -12.397417 0.138570 BFGS: 159 17:04:17 -12.404958 0.133404 BFGS: 160 17:04:18 -12.412255 0.128126 BFGS: 161 17:04:18 -12.419311 0.122769 BFGS: 162 17:04:18 -12.426127 0.117359 BFGS: 163 17:04:18 -12.432706 0.111915 BFGS: 164 17:04:18 -12.439049 0.106453 BFGS: 165 17:04:19 -12.445160 0.100987 BFGS: 166 17:04:19 -12.451045 0.095530 BFGS: 167 17:04:19 -12.456711 0.090090 BFGS: 168 17:04:19 -12.462165 0.085459 BFGS: 169 17:04:19 -12.467416 0.086634 BFGS: 170 17:04:20 -12.472473 0.087690 BFGS: 171 17:04:20 -12.477346 0.088630 BFGS: 172 17:04:20 -12.482048 0.089457 BFGS: 173 17:04:20 -12.486590 0.090171 BFGS: 174 17:04:20 -12.490984 0.090774 BFGS: 175 17:04:21 -12.495242 0.091264 BFGS: 176 17:04:21 -12.499377 0.091641 BFGS: 177 17:04:21 -12.503404 0.091904 BFGS: 178 17:04:21 -12.507334 0.092050 BFGS: 179 17:04:21 -12.511181 0.092076 BFGS: 180 17:04:21 -12.514960 0.091981 BFGS: 181 17:04:22 -12.518681 0.091760 BFGS: 182 17:04:22 -12.522361 0.091408 BFGS: 183 17:04:22 -12.526010 0.090922 BFGS: 184 17:04:22 -12.529643 0.090296 BFGS: 185 17:04:22 -12.533271 0.089525 BFGS: 186 17:04:23 -12.536908 0.088601 BFGS: 187 17:04:23 -12.540566 0.087517 BFGS: 188 17:04:23 -12.544257 0.086266 BFGS: 189 17:04:23 -12.547992 0.084836 BFGS: 190 17:04:23 -12.551783 0.083219 BFGS: 191 17:04:24 -12.555643 0.081400 BFGS: 192 17:04:24 -12.559580 0.082169 BFGS: 193 17:04:24 -12.563608 0.083492 BFGS: 194 17:04:24 -12.567736 0.084750 BFGS: 195 17:04:24 -12.571976 0.085936 BFGS: 196 17:04:24 -12.576340 0.087036 BFGS: 197 17:04:25 -12.580838 0.088034 BFGS: 198 17:04:25 -12.585485 0.088909 BFGS: 199 17:04:25 -12.590295 0.089625 BFGS: 200 17:04:25 -12.595288 0.090132 BFGS: 201 17:04:25 -12.600493 0.090335 BFGS: 202 17:04:26 -12.605961 0.090040 BFGS: 203 17:04:26 -12.611140 0.088884 BFGS: 204 17:04:26 -12.615259 0.086515 BFGS: 205 17:04:26 -12.618832 0.082396 BFGS: 206 17:04:26 -12.621305 0.079143 BFGS: 207 17:04:26 -12.623366 0.076605 BFGS: 208 17:04:27 -12.625274 0.074313 BFGS: 209 17:04:27 -12.627069 0.072069 BFGS: 210 17:04:27 -12.628777 0.069739 BFGS: 211 17:04:27 -12.630443 0.067192 BFGS: 212 17:04:27 -12.632155 0.064244 BFGS: 213 17:04:27 -12.634114 0.060510 BFGS: 214 17:04:28 -12.636918 0.054623 BFGS: 215 17:04:28 -12.640205 0.049212 BFGS: 216 17:04:28 -12.643516 0.046127 BFGS: 217 17:04:28 -12.645696 0.045117 BFGS: 218 17:04:28 -12.647487 0.044752 BFGS: 219 17:04:28 -12.649017 0.044662 BFGS: 220 17:04:29 -12.650324 0.044693 BFGS: 221 17:04:29 -12.651424 0.044773 BFGS: 222 17:04:29 -12.652328 0.044863 BFGS: 223 17:04:29 -12.653046 0.044942 BFGS: 224 17:04:29 -12.653593 0.044994 BFGS: 225 17:04:29 -12.653993 0.045005 BFGS: 226 17:04:30 -12.654293 0.044952 BFGS: 227 17:04:30 -12.654595 0.044792 BFGS: 228 17:04:30 -12.655108 0.044437 BFGS: 229 17:04:30 -12.656020 0.043802 BFGS: 230 17:04:30 -12.657615 0.042722 BFGS: 231 17:04:30 -12.660195 0.040894 BFGS: 232 17:04:31 -12.662322 0.039136 BFGS: 233 17:04:31 -12.662996 0.038727 BFGS: 234 17:04:31 -12.663387 0.038605 BFGS: 235 17:04:31 -12.663659 0.038544 BFGS: 236 17:04:31 -12.663894 0.038428 BFGS: 237 17:04:32 -12.664417 0.037965 BFGS: 238 17:04:32 -12.665592 0.036536 BFGS: 239 17:04:32 -12.668236 0.032310 BFGS: 240 17:04:32 -12.670124 0.029133 BFGS: 241 17:04:32 -12.671826 0.026357 BFGS: 242 17:04:32 -12.673399 0.023764 BFGS: 243 17:04:33 -12.674835 0.022104 BFGS: 244 17:04:33 -12.676119 0.022095 BFGS: 245 17:04:33 -12.677245 0.022100 BFGS: 246 17:04:33 -12.678209 0.023159 BFGS: 247 17:04:33 -12.679012 0.024435 BFGS: 248 17:04:33 -12.679681 0.025725 BFGS: 249 17:04:34 -12.680244 0.027004 BFGS: 250 17:04:34 -12.680740 0.028227 BFGS: 251 17:04:34 -12.681216 0.029331 BFGS: 252 17:04:34 -12.681721 0.030251 BFGS: 253 17:04:34 -12.682296 0.030931 BFGS: 254 17:04:35 -12.682970 0.031338 BFGS: 255 17:04:35 -12.683756 0.031449 BFGS: 256 17:04:35 -12.684660 0.031250 BFGS: 257 17:04:35 -12.685680 0.030725 BFGS: 258 17:04:35 -12.686816 0.029850 BFGS: 259 17:04:36 -12.688061 0.029797 BFGS: 260 17:04:36 -12.689412 0.031678 BFGS: 261 17:04:36 -12.690859 0.033334 BFGS: 262 17:04:36 -12.692391 0.034670 BFGS: 263 17:04:36 -12.693981 0.035516 BFGS: 264 17:04:36 -12.695550 0.035448 BFGS: 265 17:04:37 -12.696456 0.033366 BFGS: 266 17:04:37 -12.696661 0.031561 BFGS: 267 17:04:37 -12.696948 0.028498 BFGS: 268 17:04:37 -12.697163 0.026380 BFGS: 269 17:04:37 -12.697547 0.023868 BFGS: 270 17:04:38 -12.698451 0.019935 BFGS: 271 17:04:38 -12.700438 0.015236 BFGS: 272 17:04:38 -12.702039 0.017413 BFGS: 273 17:04:38 -12.703269 0.018627 BFGS: 274 17:04:39 -12.704361 0.019344 BFGS: 275 17:04:39 -12.705354 0.019709 BFGS: 276 17:04:39 -12.706248 0.019773 BFGS: 277 17:04:39 -12.707025 0.019539 BFGS: 278 17:04:39 -12.707662 0.019408 BFGS: 279 17:04:39 -12.708131 0.019927 BFGS: 280 17:04:40 -12.708376 0.021132 BFGS: 281 17:04:40 -12.708729 0.021799 BFGS: 282 17:04:40 -12.709351 0.021714 BFGS: 283 17:04:40 -12.710151 0.020570 BFGS: 284 17:04:40 -12.711097 0.018811 BFGS: 285 17:04:40 -12.711872 0.017752 BFGS: 286 17:04:41 -12.712256 0.018120 BFGS: 287 17:04:41 -12.712360 0.019047 BFGS: 288 17:04:41 -12.712389 0.019600 BFGS: 289 17:04:41 -12.712415 0.019945 BFGS: 290 17:04:41 -12.712468 0.020210 BFGS: 291 17:04:42 -12.712583 0.020097 BFGS: 292 17:04:42 -12.712819 0.018887 BFGS: 293 17:04:42 -12.713189 0.015730 BFGS: 294 17:04:42 -12.713541 0.011697 BFGS: 295 17:04:42 -12.713700 0.009827 BFGS: 296 17:04:42 -12.713739 0.009681 BFGS: 297 17:04:43 -12.713760 0.009771 BFGS: 298 17:04:43 -12.713810 0.009885 BFGS: 299 17:04:43 -12.713918 0.009806 BFGS: 300 17:04:43 -12.714151 0.009048 BFGS: 301 17:04:44 -12.714531 0.006884 BFGS: 302 17:04:44 -12.714918 0.003457 BFGS: 303 17:04:44 -12.715097 0.001558 BFGS: 304 17:04:44 -12.715130 0.000584 BFGS: 305 17:04:45 -12.715133 0.000263 BFGS: 306 17:04:45 -12.715133 0.000132 BFGS: 307 17:04:45 -12.715133 0.000030 BFGS: 308 17:04:45 -12.715133 0.000006 BFGS: 309 17:04:46 -12.715133 0.000003 BFGS: 310 17:04:46 -12.715133 0.000001 BFGS: 311 17:04:46 -12.715133 0.000000 BFGS: 312 17:04:47 -12.715133 0.000000 BFGS: 313 17:04:47 -12.715133 0.000000 BFGS: 314 17:04:47 -12.715133 0.000000 Minimization converged after 314 steps. Maximum force component: 4.680627020735643e-09 eV/Angstrom Maximum stress component: 1.195796019733666e-10 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', 'S', 'S', 'S', 'S'] basis = [[0.35612532 0.94447751 0.82095995] [0.64387468 0.94447751 0.67904005] [0.85612532 0.44447751 0.82095995] [0.14387468 0.44447751 0.67904005] [0.64387468 0.05552249 0.17904005] [0.35612532 0.05552249 0.32095995] [0.14387468 0.55552249 0.17904005] [0.85612532 0.55552249 0.32095995] [0.47866955 0.86493041 0.44779814] [0.52133045 0.86493041 0.05220186] [0.97866955 0.36493041 0.44779814] [0.02133045 0.36493041 0.05220186] [0.52133045 0.13506959 0.55220186] [0.47866955 0.13506959 0.94779814] [0.02133045 0.63506959 0.55220186] [0.97866955 0.63506959 0.94779814] [0.23293096 0.72596108 0.6892051 ] [0.76706904 0.72596108 0.8107949 ] [0.73293096 0.22596108 0.6892051 ] [0.26706904 0.22596108 0.8107949 ] [0.76706904 0.27403892 0.3107949 ] [0.23293096 0.27403892 0.1892051 ] [0.26706904 0.77403892 0.3107949 ] [0.73293096 0.77403892 0.1892051 ] [0.88094235 0.18739086 0.92368425] [0.11905765 0.18739086 0.57631575] [0.38094235 0.68739086 0.92368425] [0.61905765 0.68739086 0.57631575] [0.11905765 0.81260914 0.07631575] [0.88094235 0.81260914 0.42368425] [0.61905765 0.31260914 0.07631575] [0.38094235 0.31260914 0.42368425] [0.89883337 0.98847857 0.68052364] [0.10116663 0.98847857 0.81947636] [0.39883337 0.48847857 0.68052364] [0.60116663 0.48847857 0.81947636] [0.10116663 0.01152143 0.31947636] [0.89883337 0.01152143 0.18052364] [0.60116663 0.51152143 0.31947636] [0.39883337 0.51152143 0.18052364]] cellpar = Cell([[11.814082589073394, 4.660509454663346e-18, 0.9786310542360346], [6.27372213525372e-18, 11.210865395361036, -5.486262002614153e-17], [2.80068051202717, -4.521792501593413e-17, 8.328684579004651]]) forces = [[-4.03834152e-09 -1.80939814e-09 -1.14736303e-09] [ 4.03834152e-09 -1.80939814e-09 1.14736303e-09] [-4.03834152e-09 -1.80939814e-09 -1.14736303e-09] [ 4.03834152e-09 -1.80939814e-09 1.14736303e-09] [ 4.03834152e-09 1.80939814e-09 1.14736303e-09] [-4.03834152e-09 1.80939814e-09 -1.14736303e-09] [ 4.03834152e-09 1.80939814e-09 1.14736303e-09] [-4.03834152e-09 1.80939814e-09 -1.14736303e-09] [-1.24877170e-10 3.29375922e-09 3.94896546e-09] [ 1.24877170e-10 3.29375922e-09 -3.94896546e-09] [-1.24877170e-10 3.29375922e-09 3.94896546e-09] [ 1.24877170e-10 3.29375922e-09 -3.94896546e-09] [ 1.24877170e-10 -3.29375922e-09 -3.94896546e-09] [-1.24877170e-10 -3.29375922e-09 3.94896546e-09] [ 1.24877170e-10 -3.29375922e-09 -3.94896546e-09] [-1.24877170e-10 -3.29375922e-09 3.94896546e-09] [ 2.28562469e-09 -5.48993209e-10 -1.48651302e-09] [-2.28562469e-09 -5.48993209e-10 1.48651302e-09] [ 2.28562469e-09 -5.48993209e-10 -1.48651302e-09] [-2.28562469e-09 -5.48993209e-10 1.48651302e-09] [-2.28562469e-09 5.48993209e-10 1.48651302e-09] [ 2.28562469e-09 5.48993209e-10 -1.48651302e-09] [-2.28562469e-09 5.48993209e-10 1.48651302e-09] [ 2.28562469e-09 5.48993209e-10 -1.48651302e-09] [-8.94312918e-10 -9.92084361e-10 -4.68062702e-09] [ 8.94312918e-10 -9.92084361e-10 4.68062702e-09] [-8.94312918e-10 -9.92084361e-10 -4.68062702e-09] [ 8.94312918e-10 -9.92084361e-10 4.68062702e-09] [ 8.94312918e-10 9.92084361e-10 4.68062702e-09] [-8.94312918e-10 9.92084361e-10 -4.68062702e-09] [ 8.94312918e-10 9.92084361e-10 4.68062702e-09] [-8.94312918e-10 9.92084361e-10 -4.68062702e-09] [-1.63933290e-09 1.27896714e-09 -5.08227789e-10] [ 1.63933290e-09 1.27896714e-09 5.08227789e-10] [-1.63933290e-09 1.27896714e-09 -5.08227789e-10] [ 1.63933290e-09 1.27896714e-09 5.08227789e-10] [ 1.63933290e-09 -1.27896714e-09 5.08227789e-10] [-1.63933290e-09 -1.27896714e-09 -5.08227789e-10] [ 1.63933290e-09 -1.27896714e-09 5.08227789e-10] [-1.63933290e-09 -1.27896714e-09 -5.08227789e-10]] stress = [ 1.59671430e-11 6.52452274e-11 7.55287762e-11 -7.93232126e-29 1.19579602e-10 1.27607529e-29] energy per atom = -0.31787833620508377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0