element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 10:38:17 58.118243 5.148148 BFGS: 1 10:38:17 57.330994 5.071988 BFGS: 2 10:38:18 56.556173 4.996868 BFGS: 3 10:38:18 55.793439 4.922762 BFGS: 4 10:38:18 55.042480 4.849644 BFGS: 5 10:38:18 54.303008 4.777491 BFGS: 6 10:38:18 53.574756 4.706280 BFGS: 7 10:38:18 52.857467 4.636189 BFGS: 8 10:38:18 52.150710 4.567309 BFGS: 9 10:38:18 51.454141 4.499285 BFGS: 10 10:38:18 50.767548 4.432572 BFGS: 11 10:38:19 50.090770 4.367293 BFGS: 12 10:38:19 49.423697 4.302845 BFGS: 13 10:38:19 48.767615 4.239352 BFGS: 14 10:38:19 48.122270 4.176909 BFGS: 15 10:38:19 47.487129 4.118368 BFGS: 16 10:38:19 46.861729 4.060748 BFGS: 17 10:38:19 46.245882 4.008330 BFGS: 18 10:38:19 45.639352 3.959032 BFGS: 19 10:38:19 45.041836 3.912708 BFGS: 20 10:38:19 44.453297 3.866749 BFGS: 21 10:38:20 43.873535 3.821152 BFGS: 22 10:38:20 43.302364 3.775914 BFGS: 23 10:38:20 42.739608 3.731033 BFGS: 24 10:38:20 42.185103 3.686505 BFGS: 25 10:38:20 41.638697 3.642327 BFGS: 26 10:38:20 41.100244 3.598497 BFGS: 27 10:38:20 40.569610 3.555012 BFGS: 28 10:38:20 40.046664 3.511867 BFGS: 29 10:38:20 39.531288 3.469060 BFGS: 30 10:38:21 39.023365 3.426588 BFGS: 31 10:38:21 38.522786 3.384447 BFGS: 32 10:38:21 38.029448 3.342634 BFGS: 33 10:38:21 37.543253 3.301147 BFGS: 34 10:38:21 37.064105 3.259980 BFGS: 35 10:38:21 36.591915 3.219133 BFGS: 36 10:38:21 36.126596 3.178600 BFGS: 37 10:38:21 35.668066 3.138380 BFGS: 38 10:38:21 35.216243 3.098469 BFGS: 39 10:38:22 34.771038 3.059368 BFGS: 40 10:38:22 34.332246 3.020742 BFGS: 41 10:38:22 33.899607 2.982368 BFGS: 42 10:38:22 33.473047 2.944244 BFGS: 43 10:38:22 33.052495 2.906369 BFGS: 44 10:38:22 32.637880 2.868741 BFGS: 45 10:38:22 32.229137 2.831359 BFGS: 46 10:38:22 31.826202 2.794221 BFGS: 47 10:38:23 31.429013 2.757325 BFGS: 48 10:38:23 31.037510 2.720671 BFGS: 49 10:38:23 30.651636 2.684256 BFGS: 50 10:38:23 30.271334 2.648081 BFGS: 51 10:38:23 29.896549 2.612143 BFGS: 52 10:38:23 29.527229 2.576442 BFGS: 53 10:38:23 29.163321 2.540977 BFGS: 54 10:38:23 28.804777 2.505746 BFGS: 55 10:38:23 28.451511 2.471658 BFGS: 56 10:38:24 28.103294 2.439512 BFGS: 57 10:38:24 27.760058 2.407861 BFGS: 58 10:38:24 27.421763 2.376423 BFGS: 59 10:38:24 27.088358 2.345195 BFGS: 60 10:38:24 26.759794 2.314177 BFGS: 61 10:38:24 26.436019 2.283369 BFGS: 62 10:38:24 26.116988 2.252770 BFGS: 63 10:38:24 25.802651 2.222379 BFGS: 64 10:38:25 25.492964 2.192196 BFGS: 65 10:38:25 25.187872 2.162392 BFGS: 66 10:38:25 24.887096 2.133813 BFGS: 67 10:38:25 24.590271 2.105670 BFGS: 68 10:38:25 24.297335 2.077712 BFGS: 69 10:38:25 24.008194 2.049980 BFGS: 70 10:38:25 23.722705 2.022544 BFGS: 71 10:38:25 23.440771 1.995688 BFGS: 72 10:38:25 23.162318 1.969019 BFGS: 73 10:38:25 22.887309 1.942534 BFGS: 74 10:38:26 22.615712 1.916234 BFGS: 75 10:38:26 22.347491 1.890120 BFGS: 76 10:38:26 22.082605 1.864324 BFGS: 77 10:38:26 21.820950 1.838873 BFGS: 78 10:38:26 21.562469 1.813672 BFGS: 79 10:38:26 21.307034 1.790042 BFGS: 80 10:38:26 21.054591 1.766579 BFGS: 81 10:38:26 20.805113 1.743275 BFGS: 82 10:38:26 20.558575 1.720130 BFGS: 83 10:38:26 20.314950 1.697143 BFGS: 84 10:38:27 20.074210 1.674313 BFGS: 85 10:38:27 19.836332 1.651641 BFGS: 86 10:38:27 19.601289 1.629126 BFGS: 87 10:38:27 19.369057 1.606767 BFGS: 88 10:38:27 19.139612 1.584564 BFGS: 89 10:38:27 18.912929 1.562516 BFGS: 90 10:38:27 18.688938 1.540647 BFGS: 91 10:38:27 18.467358 1.518948 BFGS: 92 10:38:28 18.248107 1.497401 BFGS: 93 10:38:28 18.031163 1.476082 BFGS: 94 10:38:28 17.816445 1.455108 BFGS: 95 10:38:28 17.603896 1.434275 BFGS: 96 10:38:28 17.393493 1.413583 BFGS: 97 10:38:28 17.185217 1.393084 BFGS: 98 10:38:28 16.979047 1.372843 BFGS: 99 10:38:28 16.774968 1.352739 BFGS: 100 10:38:28 16.572958 1.332770 BFGS: 101 10:38:28 16.372998 1.312935 BFGS: 102 10:38:29 16.175065 1.293234 BFGS: 103 10:38:29 15.979138 1.273665 BFGS: 104 10:38:29 15.785197 1.254228 BFGS: 105 10:38:29 15.593219 1.234924 BFGS: 106 10:38:29 15.403097 1.215974 BFGS: 107 10:38:29 15.214654 1.198623 BFGS: 108 10:38:29 15.027722 1.186384 BFGS: 109 10:38:29 14.842290 1.175132 BFGS: 110 10:38:29 14.658343 1.163944 BFGS: 111 10:38:30 14.475866 1.152821 BFGS: 112 10:38:30 14.294848 1.141760 BFGS: 113 10:38:30 14.115273 1.130761 BFGS: 114 10:38:30 13.937130 1.119822 BFGS: 115 10:38:30 13.760406 1.108943 BFGS: 116 10:38:30 13.585091 1.098123 BFGS: 117 10:38:30 13.411172 1.087360 BFGS: 118 10:38:30 13.238640 1.076654 BFGS: 119 10:38:31 13.067486 1.066004 BFGS: 120 10:38:31 12.897700 1.055410 BFGS: 121 10:38:31 12.729243 1.045077 BFGS: 122 10:38:31 12.562102 1.034839 BFGS: 123 10:38:31 12.396276 1.024660 BFGS: 124 10:38:31 12.231758 1.014538 BFGS: 125 10:38:31 12.068543 1.004473 BFGS: 126 10:38:31 11.906626 0.994465 BFGS: 127 10:38:31 11.746003 0.984511 BFGS: 128 10:38:31 11.586669 0.974612 BFGS: 129 10:38:31 11.428624 0.964765 BFGS: 130 10:38:32 11.271863 0.954972 BFGS: 131 10:38:32 11.116387 0.945229 BFGS: 132 10:38:32 10.962195 0.935538 BFGS: 133 10:38:32 10.809286 0.925896 BFGS: 134 10:38:32 10.657663 0.916302 BFGS: 135 10:38:32 10.507267 0.907948 BFGS: 136 10:38:32 10.357921 0.900059 BFGS: 137 10:38:32 10.209605 0.892210 BFGS: 138 10:38:32 10.062319 0.884402 BFGS: 139 10:38:33 9.916063 0.876634 BFGS: 140 10:38:33 9.770838 0.868906 BFGS: 141 10:38:33 9.626647 0.861216 BFGS: 142 10:38:33 9.483493 0.853565 BFGS: 143 10:38:33 9.341248 0.845950 BFGS: 144 10:38:33 9.199828 0.838370 BFGS: 145 10:38:33 9.059245 0.830822 BFGS: 146 10:38:33 8.919512 0.823305 BFGS: 147 10:38:33 8.780645 0.815818 BFGS: 148 10:38:33 8.642659 0.808360 BFGS: 149 10:38:33 8.505573 0.800929 BFGS: 150 10:38:34 8.369404 0.793524 BFGS: 151 10:38:34 8.234172 0.786142 BFGS: 152 10:38:34 8.099900 0.778783 BFGS: 153 10:38:34 7.966609 0.771444 BFGS: 154 10:38:34 7.834322 0.764124 BFGS: 155 10:38:34 7.703064 0.756820 BFGS: 156 10:38:34 7.572860 0.749532 BFGS: 157 10:38:34 7.443808 0.742261 BFGS: 158 10:38:34 7.315982 0.735007 BFGS: 159 10:38:34 7.189407 0.727770 BFGS: 160 10:38:35 7.064109 0.720547 BFGS: 161 10:38:35 6.940113 0.713337 BFGS: 162 10:38:35 6.817446 0.706137 BFGS: 163 10:38:35 6.696131 0.698946 BFGS: 164 10:38:35 6.576197 0.691762 BFGS: 165 10:38:35 6.457667 0.684584 BFGS: 166 10:38:35 6.340523 0.677409 BFGS: 167 10:38:35 6.224743 0.670231 BFGS: 168 10:38:35 6.110353 0.663049 BFGS: 169 10:38:36 5.997376 0.655861 BFGS: 170 10:38:36 5.885836 0.648666 BFGS: 171 10:38:36 5.775756 0.641466 BFGS: 172 10:38:36 5.667157 0.634257 BFGS: 173 10:38:36 5.560062 0.627041 BFGS: 174 10:38:36 5.454491 0.619817 BFGS: 175 10:38:36 5.350463 0.612585 BFGS: 176 10:38:36 5.247997 0.605344 BFGS: 177 10:38:36 5.147110 0.598096 BFGS: 178 10:38:36 5.047817 0.590839 BFGS: 179 10:38:37 4.950134 0.583575 BFGS: 180 10:38:37 4.854075 0.576303 BFGS: 181 10:38:37 4.759651 0.569024 BFGS: 182 10:38:37 4.666872 0.561740 BFGS: 183 10:38:37 4.575749 0.554450 BFGS: 184 10:38:37 4.486288 0.547155 BFGS: 185 10:38:37 4.398496 0.539857 BFGS: 186 10:38:37 4.312377 0.532727 BFGS: 187 10:38:37 4.227868 0.526612 BFGS: 188 10:38:37 4.144917 0.520501 BFGS: 189 10:38:37 4.063521 0.514394 BFGS: 190 10:38:38 3.983675 0.508292 BFGS: 191 10:38:38 3.905372 0.502199 BFGS: 192 10:38:38 3.828499 0.496293 BFGS: 193 10:38:38 3.752946 0.490381 BFGS: 194 10:38:38 3.678711 0.484465 BFGS: 195 10:38:38 3.605786 0.478545 BFGS: 196 10:38:38 3.534168 0.472622 BFGS: 197 10:38:38 3.463847 0.466697 BFGS: 198 10:38:38 3.394817 0.460771 BFGS: 199 10:38:38 3.327067 0.454846 BFGS: 200 10:38:39 3.260505 0.449476 BFGS: 201 10:38:39 3.194860 0.444750 BFGS: 202 10:38:39 3.130111 0.440025 BFGS: 203 10:38:39 3.066259 0.435300 BFGS: 204 10:38:39 3.003307 0.430578 BFGS: 205 10:38:39 2.941257 0.425856 BFGS: 206 10:38:39 2.880110 0.421137 BFGS: 207 10:38:40 2.819867 0.416421 BFGS: 208 10:38:40 2.760528 0.411708 BFGS: 209 10:38:40 2.702093 0.406998 BFGS: 210 10:38:40 2.644561 0.402292 BFGS: 211 10:38:40 2.587930 0.397591 BFGS: 212 10:38:40 2.532199 0.392894 BFGS: 213 10:38:40 2.477366 0.388203 BFGS: 214 10:38:41 2.423427 0.383518 BFGS: 215 10:38:41 2.370379 0.378838 BFGS: 216 10:38:41 2.318220 0.374166 BFGS: 217 10:38:41 2.266944 0.369500 BFGS: 218 10:38:41 2.216547 0.364842 BFGS: 219 10:38:41 2.167025 0.360192 BFGS: 220 10:38:41 2.118371 0.355550 BFGS: 221 10:38:41 2.070581 0.350917 BFGS: 222 10:38:42 2.023649 0.346293 BFGS: 223 10:38:42 1.977521 0.341688 BFGS: 224 10:38:42 1.932124 0.337094 BFGS: 225 10:38:42 1.887452 0.332511 BFGS: 226 10:38:42 1.843501 0.327939 BFGS: 227 10:38:42 1.800265 0.323377 BFGS: 228 10:38:42 1.757738 0.318826 BFGS: 229 10:38:43 1.715914 0.314286 BFGS: 230 10:38:43 1.674788 0.309756 BFGS: 231 10:38:43 1.634352 0.305238 BFGS: 232 10:38:43 1.594602 0.300730 BFGS: 233 10:38:43 1.555530 0.296233 BFGS: 234 10:38:43 1.517131 0.291747 BFGS: 235 10:38:43 1.479398 0.287273 BFGS: 236 10:38:43 1.442324 0.282809 BFGS: 237 10:38:44 1.405904 0.278356 BFGS: 238 10:38:44 1.370131 0.273915 BFGS: 239 10:38:44 1.334997 0.269484 BFGS: 240 10:38:44 1.300497 0.265065 BFGS: 241 10:38:44 1.266624 0.260656 BFGS: 242 10:38:44 1.233372 0.256259 BFGS: 243 10:38:44 1.200734 0.251872 BFGS: 244 10:38:45 1.168703 0.247496 BFGS: 245 10:38:45 1.137274 0.243132 BFGS: 246 10:38:45 1.106439 0.238778 BFGS: 247 10:38:45 1.076192 0.234434 BFGS: 248 10:38:45 1.046526 0.232325 BFGS: 249 10:38:45 1.017436 0.232736 BFGS: 250 10:38:45 0.988914 0.233068 BFGS: 251 10:38:45 0.960956 0.233320 BFGS: 252 10:38:46 0.933553 0.233489 BFGS: 253 10:38:46 0.906701 0.233575 BFGS: 254 10:38:46 0.880392 0.233578 BFGS: 255 10:38:46 0.854621 0.233495 BFGS: 256 10:38:46 0.829382 0.233327 BFGS: 257 10:38:46 0.804668 0.233072 BFGS: 258 10:38:46 0.780474 0.232729 BFGS: 259 10:38:47 0.756791 0.231266 BFGS: 260 10:38:47 0.733604 0.228325 BFGS: 261 10:38:47 0.710925 0.225358 BFGS: 262 10:38:47 0.688751 0.222366 BFGS: 263 10:38:47 0.667075 0.219348 BFGS: 264 10:38:47 0.645892 0.216305 BFGS: 265 10:38:47 0.625197 0.213237 BFGS: 266 10:38:47 0.604985 0.210144 BFGS: 267 10:38:48 0.585250 0.207026 BFGS: 268 10:38:48 0.565988 0.203884 BFGS: 269 10:38:48 0.547192 0.200719 BFGS: 270 10:38:48 0.528859 0.197531 BFGS: 271 10:38:48 0.510982 0.194321 BFGS: 272 10:38:48 0.493556 0.191090 BFGS: 273 10:38:48 0.476575 0.187838 BFGS: 274 10:38:49 0.460035 0.184567 BFGS: 275 10:38:49 0.443929 0.181278 BFGS: 276 10:38:49 0.428252 0.177973 BFGS: 277 10:38:49 0.412974 0.175333 BFGS: 278 10:38:49 0.398062 0.173185 BFGS: 279 10:38:49 0.383525 0.170950 BFGS: 280 10:38:49 0.369361 0.168629 BFGS: 281 10:38:49 0.355567 0.166223 BFGS: 282 10:38:50 0.342143 0.165714 BFGS: 283 10:38:50 0.329084 0.166939 BFGS: 284 10:38:50 0.316389 0.168086 BFGS: 285 10:38:50 0.304056 0.169149 BFGS: 286 10:38:50 0.292079 0.169759 BFGS: 287 10:38:50 0.280381 0.167904 BFGS: 288 10:38:50 0.269011 0.166017 BFGS: 289 10:38:51 0.257968 0.164095 BFGS: 290 10:38:51 0.247249 0.162140 BFGS: 291 10:38:51 0.236852 0.160149 BFGS: 292 10:38:51 0.226774 0.158124 BFGS: 293 10:38:51 0.217014 0.156062 BFGS: 294 10:38:51 0.207568 0.153964 BFGS: 295 10:38:51 0.198434 0.151828 BFGS: 296 10:38:51 0.189610 0.149654 BFGS: 297 10:38:52 0.181103 0.147440 BFGS: 298 10:38:52 0.172914 0.145185 BFGS: 299 10:38:52 0.165038 0.142887 BFGS: 300 10:38:52 0.157470 0.140546 BFGS: 301 10:38:52 0.150207 0.138160 BFGS: 302 10:38:52 0.143243 0.135728 BFGS: 303 10:38:52 0.136573 0.133249 BFGS: 304 10:38:52 0.130191 0.130720 BFGS: 305 10:38:53 0.124084 0.128142 BFGS: 306 10:38:53 0.118214 0.125524 BFGS: 307 10:38:53 0.112587 0.122880 BFGS: 308 10:38:53 0.107201 0.120208 BFGS: 309 10:38:53 0.102052 0.117507 BFGS: 310 10:38:53 0.097139 0.114775 BFGS: 311 10:38:53 0.092456 0.112012 BFGS: 312 10:38:53 0.088001 0.109216 BFGS: 313 10:38:53 0.083769 0.106385 BFGS: 314 10:38:54 0.079750 0.104290 BFGS: 315 10:38:54 0.075925 0.102430 BFGS: 316 10:38:54 0.072284 0.100518 BFGS: 317 10:38:54 0.068750 0.098563 BFGS: 318 10:38:54 0.065323 0.096587 BFGS: 319 10:38:54 0.062004 0.094590 BFGS: 320 10:38:54 0.058791 0.092570 BFGS: 321 10:38:54 0.055684 0.090529 BFGS: 322 10:38:54 0.052683 0.088464 BFGS: 323 10:38:55 0.049788 0.086376 BFGS: 324 10:38:55 0.046997 0.084263 BFGS: 325 10:38:55 0.044311 0.082125 BFGS: 326 10:38:55 0.041728 0.079961 BFGS: 327 10:38:55 0.039249 0.077770 BFGS: 328 10:38:55 0.036872 0.075551 BFGS: 329 10:38:55 0.034597 0.073303 BFGS: 330 10:38:55 0.032423 0.071025 BFGS: 331 10:38:55 0.030349 0.068715 BFGS: 332 10:38:55 0.028375 0.066371 BFGS: 333 10:38:56 0.026500 0.063993 BFGS: 334 10:38:56 0.024723 0.061577 BFGS: 335 10:38:56 0.023042 0.059123 BFGS: 336 10:38:56 0.021457 0.056626 BFGS: 337 10:38:56 0.019959 0.054084 BFGS: 338 10:38:56 0.018523 0.051514 BFGS: 339 10:38:56 0.017154 0.048927 BFGS: 340 10:38:56 0.015854 0.046325 BFGS: 341 10:38:56 0.014620 0.043910 BFGS: 342 10:38:56 0.013454 0.044124 BFGS: 343 10:38:56 0.012351 0.044286 BFGS: 344 10:38:57 0.011311 0.044400 BFGS: 345 10:38:57 0.010334 0.044464 BFGS: 346 10:38:57 0.009421 0.044474 BFGS: 347 10:38:57 0.008570 0.044426 BFGS: 348 10:38:57 0.007783 0.044317 BFGS: 349 10:38:57 0.007057 0.044139 BFGS: 350 10:38:57 0.006393 0.043886 BFGS: 351 10:38:57 0.005789 0.043551 BFGS: 352 10:38:57 0.005246 0.043122 BFGS: 353 10:38:57 0.004761 0.042586 BFGS: 354 10:38:58 0.004333 0.041926 BFGS: 355 10:38:58 0.003959 0.041116 BFGS: 356 10:38:58 0.003637 0.040119 BFGS: 357 10:38:58 0.003360 0.038878 BFGS: 358 10:38:58 0.003090 0.037290 BFGS: 359 10:38:58 0.002822 0.035633 BFGS: 360 10:38:58 0.002567 0.033976 BFGS: 361 10:38:58 0.002323 0.032318 BFGS: 362 10:38:58 0.002091 0.030660 BFGS: 363 10:38:58 0.001871 0.028999 BFGS: 364 10:38:58 0.001663 0.027337 BFGS: 365 10:38:59 0.001467 0.025674 BFGS: 366 10:38:59 0.001284 0.024008 BFGS: 367 10:38:59 0.001112 0.022339 BFGS: 368 10:38:59 0.000952 0.020668 BFGS: 369 10:38:59 0.000804 0.018994 BFGS: 370 10:38:59 0.000669 0.017317 BFGS: 371 10:38:59 0.000545 0.015637 BFGS: 372 10:38:59 0.000434 0.013952 BFGS: 373 10:38:59 0.000336 0.012264 BFGS: 374 10:38:59 0.000250 0.010572 BFGS: 375 10:39:00 0.000176 0.008875 BFGS: 376 10:39:00 0.000115 0.007174 BFGS: 377 10:39:00 0.000067 0.005467 BFGS: 378 10:39:00 0.000032 0.003756 BFGS: 379 10:39:00 0.000009 0.002040 BFGS: 380 10:39:00 0.000000 0.000318 BFGS: 381 10:39:00 0.000000 0.000000 Minimization converged after 381 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.92436694e-02 5.92181587e-33 6.34658680e-01] [9.40756331e-01 1.48045397e-33 3.65341320e-01] [5.59243669e-01 5.00000000e-01 6.34658680e-01] [4.40756331e-01 5.00000000e-01 3.65341320e-01] [3.71343827e-01 2.07263556e-32 7.55463745e-01] [6.28656173e-01 0.00000000e+00 2.44536255e-01] [8.71343827e-01 5.00000000e-01 7.55463745e-01] [1.28656173e-01 5.00000000e-01 2.44536255e-01] [8.18024934e-01 0.00000000e+00 3.62294190e-02] [1.81975066e-01 3.84918032e-32 9.63770581e-01] [3.18024934e-01 5.00000000e-01 3.62294190e-02] [6.81975066e-01 5.00000000e-01 9.63770581e-01] [2.87467882e-01 4.29331651e-32 3.15652877e-01] [7.12532118e-01 3.84918032e-32 6.84347123e-01] [7.87467882e-01 5.00000000e-01 3.15652877e-01] [2.12532118e-01 5.00000000e-01 6.84347123e-01]] cellpar = Cell([[30.071499501190406, 1.753408107118405e-17, 0.3738212053219007], [4.873924335503025e-18, 8.325791890736358, 1.0917258766728359e-16], [1.8057603399376723, 1.804054457587738e-16, 13.655202534627836]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0