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 16:26:16 58.118243 5.148148 BFGS: 1 16:26:16 57.330994 5.071988 BFGS: 2 16:26:16 56.556173 4.996868 BFGS: 3 16:26:16 55.793439 4.922762 BFGS: 4 16:26:16 55.042480 4.849644 BFGS: 5 16:26:16 54.303008 4.777491 BFGS: 6 16:26:16 53.574756 4.706280 BFGS: 7 16:26:17 52.857467 4.636189 BFGS: 8 16:26:17 52.150710 4.567309 BFGS: 9 16:26:17 51.454141 4.499285 BFGS: 10 16:26:17 50.767548 4.432572 BFGS: 11 16:26:17 50.090770 4.367293 BFGS: 12 16:26:17 49.423697 4.302845 BFGS: 13 16:26:17 48.767615 4.239352 BFGS: 14 16:26:18 48.122270 4.176909 BFGS: 15 16:26:18 47.487129 4.118368 BFGS: 16 16:26:18 46.861729 4.060748 BFGS: 17 16:26:18 46.245882 4.008330 BFGS: 18 16:26:18 45.639352 3.959032 BFGS: 19 16:26:18 45.041836 3.912708 BFGS: 20 16:26:18 44.453297 3.866749 BFGS: 21 16:26:18 43.873535 3.821152 BFGS: 22 16:26:18 43.302364 3.775914 BFGS: 23 16:26:18 42.739608 3.731033 BFGS: 24 16:26:18 42.185103 3.686505 BFGS: 25 16:26:18 41.638697 3.642327 BFGS: 26 16:26:18 41.100244 3.598497 BFGS: 27 16:26:18 40.569610 3.555012 BFGS: 28 16:26:19 40.046664 3.511867 BFGS: 29 16:26:19 39.531288 3.469060 BFGS: 30 16:26:19 39.023365 3.426588 BFGS: 31 16:26:19 38.522786 3.384447 BFGS: 32 16:26:19 38.029448 3.342634 BFGS: 33 16:26:19 37.543253 3.301147 BFGS: 34 16:26:19 37.064105 3.259980 BFGS: 35 16:26:19 36.591915 3.219133 BFGS: 36 16:26:19 36.126596 3.178600 BFGS: 37 16:26:19 35.668066 3.138380 BFGS: 38 16:26:19 35.216243 3.098469 BFGS: 39 16:26:19 34.771038 3.059368 BFGS: 40 16:26:20 34.332246 3.020742 BFGS: 41 16:26:20 33.899607 2.982368 BFGS: 42 16:26:20 33.473047 2.944244 BFGS: 43 16:26:20 33.052495 2.906369 BFGS: 44 16:26:20 32.637880 2.868741 BFGS: 45 16:26:20 32.229137 2.831359 BFGS: 46 16:26:20 31.826202 2.794221 BFGS: 47 16:26:20 31.429013 2.757325 BFGS: 48 16:26:20 31.037510 2.720671 BFGS: 49 16:26:20 30.651636 2.684256 BFGS: 50 16:26:20 30.271334 2.648081 BFGS: 51 16:26:20 29.896549 2.612143 BFGS: 52 16:26:20 29.527229 2.576442 BFGS: 53 16:26:20 29.163321 2.540977 BFGS: 54 16:26:20 28.804777 2.505746 BFGS: 55 16:26:20 28.451511 2.471658 BFGS: 56 16:26:20 28.103294 2.439512 BFGS: 57 16:26:20 27.760058 2.407861 BFGS: 58 16:26:20 27.421763 2.376423 BFGS: 59 16:26:21 27.088358 2.345195 BFGS: 60 16:26:21 26.759794 2.314177 BFGS: 61 16:26:21 26.436019 2.283369 BFGS: 62 16:26:21 26.116988 2.252770 BFGS: 63 16:26:21 25.802651 2.222379 BFGS: 64 16:26:21 25.492964 2.192196 BFGS: 65 16:26:21 25.187872 2.162392 BFGS: 66 16:26:21 24.887096 2.133813 BFGS: 67 16:26:21 24.590271 2.105670 BFGS: 68 16:26:21 24.297335 2.077712 BFGS: 69 16:26:21 24.008194 2.049980 BFGS: 70 16:26:21 23.722705 2.022544 BFGS: 71 16:26:21 23.440771 1.995688 BFGS: 72 16:26:21 23.162318 1.969019 BFGS: 73 16:26:21 22.887309 1.942534 BFGS: 74 16:26:21 22.615712 1.916234 BFGS: 75 16:26:22 22.347491 1.890120 BFGS: 76 16:26:22 22.082605 1.864324 BFGS: 77 16:26:22 21.820950 1.838873 BFGS: 78 16:26:22 21.562469 1.813672 BFGS: 79 16:26:22 21.307034 1.790042 BFGS: 80 16:26:22 21.054591 1.766579 BFGS: 81 16:26:23 20.805113 1.743275 BFGS: 82 16:26:23 20.558575 1.720130 BFGS: 83 16:26:23 20.314950 1.697143 BFGS: 84 16:26:23 20.074210 1.674313 BFGS: 85 16:26:23 19.836332 1.651641 BFGS: 86 16:26:23 19.601289 1.629126 BFGS: 87 16:26:23 19.369057 1.606767 BFGS: 88 16:26:23 19.139612 1.584564 BFGS: 89 16:26:24 18.912929 1.562516 BFGS: 90 16:26:24 18.688938 1.540647 BFGS: 91 16:26:24 18.467358 1.518948 BFGS: 92 16:26:24 18.248107 1.497401 BFGS: 93 16:26:25 18.031163 1.476082 BFGS: 94 16:26:25 17.816445 1.455108 BFGS: 95 16:26:25 17.603896 1.434275 BFGS: 96 16:26:25 17.393493 1.413583 BFGS: 97 16:26:25 17.185217 1.393084 BFGS: 98 16:26:25 16.979047 1.372843 BFGS: 99 16:26:25 16.774968 1.352739 BFGS: 100 16:26:25 16.572958 1.332770 BFGS: 101 16:26:25 16.372998 1.312935 BFGS: 102 16:26:25 16.175065 1.293234 BFGS: 103 16:26:25 15.979138 1.273665 BFGS: 104 16:26:25 15.785197 1.254228 BFGS: 105 16:26:26 15.593219 1.234924 BFGS: 106 16:26:26 15.403097 1.215974 BFGS: 107 16:26:26 15.214654 1.198623 BFGS: 108 16:26:26 15.027722 1.186384 BFGS: 109 16:26:26 14.842290 1.175132 BFGS: 110 16:26:26 14.658343 1.163944 BFGS: 111 16:26:26 14.475866 1.152821 BFGS: 112 16:26:26 14.294848 1.141760 BFGS: 113 16:26:27 14.115273 1.130761 BFGS: 114 16:26:27 13.937130 1.119822 BFGS: 115 16:26:27 13.760406 1.108943 BFGS: 116 16:26:27 13.585091 1.098123 BFGS: 117 16:26:27 13.411172 1.087360 BFGS: 118 16:26:27 13.238640 1.076654 BFGS: 119 16:26:27 13.067486 1.066004 BFGS: 120 16:26:28 12.897700 1.055410 BFGS: 121 16:26:28 12.729243 1.045077 BFGS: 122 16:26:28 12.562102 1.034839 BFGS: 123 16:26:28 12.396276 1.024660 BFGS: 124 16:26:28 12.231758 1.014538 BFGS: 125 16:26:28 12.068543 1.004473 BFGS: 126 16:26:28 11.906626 0.994465 BFGS: 127 16:26:29 11.746003 0.984511 BFGS: 128 16:26:29 11.586669 0.974612 BFGS: 129 16:26:29 11.428624 0.964765 BFGS: 130 16:26:29 11.271863 0.954972 BFGS: 131 16:26:29 11.116387 0.945229 BFGS: 132 16:26:29 10.962195 0.935538 BFGS: 133 16:26:30 10.809286 0.925896 BFGS: 134 16:26:30 10.657663 0.916302 BFGS: 135 16:26:30 10.507267 0.907948 BFGS: 136 16:26:30 10.357921 0.900059 BFGS: 137 16:26:30 10.209605 0.892210 BFGS: 138 16:26:30 10.062319 0.884402 BFGS: 139 16:26:31 9.916063 0.876634 BFGS: 140 16:26:31 9.770838 0.868906 BFGS: 141 16:26:31 9.626647 0.861216 BFGS: 142 16:26:31 9.483493 0.853565 BFGS: 143 16:26:31 9.341248 0.845950 BFGS: 144 16:26:31 9.199828 0.838370 BFGS: 145 16:26:31 9.059245 0.830822 BFGS: 146 16:26:32 8.919512 0.823305 BFGS: 147 16:26:32 8.780645 0.815818 BFGS: 148 16:26:32 8.642659 0.808360 BFGS: 149 16:26:32 8.505573 0.800929 BFGS: 150 16:26:32 8.369404 0.793524 BFGS: 151 16:26:33 8.234172 0.786142 BFGS: 152 16:26:33 8.099900 0.778783 BFGS: 153 16:26:33 7.966609 0.771444 BFGS: 154 16:26:33 7.834322 0.764124 BFGS: 155 16:26:33 7.703064 0.756820 BFGS: 156 16:26:33 7.572860 0.749532 BFGS: 157 16:26:33 7.443808 0.742261 BFGS: 158 16:26:33 7.315982 0.735007 BFGS: 159 16:26:33 7.189407 0.727770 BFGS: 160 16:26:34 7.064109 0.720547 BFGS: 161 16:26:34 6.940113 0.713337 BFGS: 162 16:26:34 6.817446 0.706137 BFGS: 163 16:26:34 6.696131 0.698946 BFGS: 164 16:26:34 6.576197 0.691762 BFGS: 165 16:26:34 6.457667 0.684584 BFGS: 166 16:26:34 6.340523 0.677409 BFGS: 167 16:26:34 6.224743 0.670231 BFGS: 168 16:26:34 6.110353 0.663049 BFGS: 169 16:26:34 5.997376 0.655861 BFGS: 170 16:26:34 5.885836 0.648666 BFGS: 171 16:26:34 5.775756 0.641466 BFGS: 172 16:26:34 5.667157 0.634257 BFGS: 173 16:26:34 5.560062 0.627041 BFGS: 174 16:26:34 5.454491 0.619817 BFGS: 175 16:26:34 5.350463 0.612585 BFGS: 176 16:26:35 5.247997 0.605344 BFGS: 177 16:26:35 5.147110 0.598096 BFGS: 178 16:26:35 5.047817 0.590839 BFGS: 179 16:26:35 4.950134 0.583575 BFGS: 180 16:26:35 4.854075 0.576303 BFGS: 181 16:26:36 4.759651 0.569024 BFGS: 182 16:26:36 4.666872 0.561740 BFGS: 183 16:26:36 4.575749 0.554450 BFGS: 184 16:26:36 4.486288 0.547155 BFGS: 185 16:26:37 4.398496 0.539857 BFGS: 186 16:26:37 4.312377 0.532727 BFGS: 187 16:26:37 4.227868 0.526612 BFGS: 188 16:26:37 4.144917 0.520501 BFGS: 189 16:26:38 4.063521 0.514394 BFGS: 190 16:26:38 3.983675 0.508292 BFGS: 191 16:26:38 3.905372 0.502199 BFGS: 192 16:26:38 3.828499 0.496293 BFGS: 193 16:26:39 3.752946 0.490381 BFGS: 194 16:26:39 3.678711 0.484465 BFGS: 195 16:26:39 3.605786 0.478545 BFGS: 196 16:26:39 3.534168 0.472622 BFGS: 197 16:26:39 3.463847 0.466697 BFGS: 198 16:26:39 3.394817 0.460771 BFGS: 199 16:26:39 3.327067 0.454846 BFGS: 200 16:26:40 3.260505 0.449476 BFGS: 201 16:26:40 3.194860 0.444750 BFGS: 202 16:26:40 3.130111 0.440025 BFGS: 203 16:26:40 3.066259 0.435300 BFGS: 204 16:26:40 3.003307 0.430578 BFGS: 205 16:26:40 2.941257 0.425856 BFGS: 206 16:26:40 2.880110 0.421137 BFGS: 207 16:26:40 2.819867 0.416421 BFGS: 208 16:26:40 2.760528 0.411708 BFGS: 209 16:26:40 2.702093 0.406998 BFGS: 210 16:26:40 2.644561 0.402292 BFGS: 211 16:26:40 2.587930 0.397591 BFGS: 212 16:26:40 2.532199 0.392894 BFGS: 213 16:26:40 2.477366 0.388203 BFGS: 214 16:26:40 2.423427 0.383518 BFGS: 215 16:26:40 2.370379 0.378838 BFGS: 216 16:26:40 2.318220 0.374166 BFGS: 217 16:26:40 2.266944 0.369500 BFGS: 218 16:26:40 2.216547 0.364842 BFGS: 219 16:26:40 2.167025 0.360192 BFGS: 220 16:26:40 2.118371 0.355550 BFGS: 221 16:26:40 2.070581 0.350917 BFGS: 222 16:26:40 2.023649 0.346293 BFGS: 223 16:26:40 1.977521 0.341688 BFGS: 224 16:26:40 1.932124 0.337094 BFGS: 225 16:26:40 1.887452 0.332511 BFGS: 226 16:26:41 1.843501 0.327939 BFGS: 227 16:26:41 1.800265 0.323377 BFGS: 228 16:26:41 1.757738 0.318826 BFGS: 229 16:26:41 1.715914 0.314286 BFGS: 230 16:26:41 1.674788 0.309756 BFGS: 231 16:26:41 1.634352 0.305238 BFGS: 232 16:26:42 1.594602 0.300730 BFGS: 233 16:26:42 1.555530 0.296233 BFGS: 234 16:26:42 1.517131 0.291747 BFGS: 235 16:26:42 1.479398 0.287273 BFGS: 236 16:26:42 1.442324 0.282809 BFGS: 237 16:26:42 1.405904 0.278356 BFGS: 238 16:26:42 1.370131 0.273915 BFGS: 239 16:26:42 1.334997 0.269484 BFGS: 240 16:26:42 1.300497 0.265065 BFGS: 241 16:26:42 1.266624 0.260656 BFGS: 242 16:26:42 1.233372 0.256259 BFGS: 243 16:26:42 1.200734 0.251872 BFGS: 244 16:26:43 1.168703 0.247496 BFGS: 245 16:26:43 1.137274 0.243132 BFGS: 246 16:26:43 1.106439 0.238778 BFGS: 247 16:26:43 1.076192 0.234434 BFGS: 248 16:26:43 1.046526 0.232325 BFGS: 249 16:26:43 1.017436 0.232736 BFGS: 250 16:26:43 0.988914 0.233068 BFGS: 251 16:26:43 0.960956 0.233320 BFGS: 252 16:26:43 0.933553 0.233489 BFGS: 253 16:26:43 0.906701 0.233575 BFGS: 254 16:26:43 0.880392 0.233578 BFGS: 255 16:26:43 0.854621 0.233495 BFGS: 256 16:26:43 0.829382 0.233327 BFGS: 257 16:26:43 0.804668 0.233072 BFGS: 258 16:26:44 0.780474 0.232729 BFGS: 259 16:26:44 0.756791 0.231266 BFGS: 260 16:26:44 0.733604 0.228325 BFGS: 261 16:26:44 0.710925 0.225358 BFGS: 262 16:26:44 0.688751 0.222366 BFGS: 263 16:26:44 0.667075 0.219348 BFGS: 264 16:26:44 0.645892 0.216305 BFGS: 265 16:26:44 0.625197 0.213237 BFGS: 266 16:26:44 0.604985 0.210144 BFGS: 267 16:26:45 0.585250 0.207026 BFGS: 268 16:26:45 0.565988 0.203884 BFGS: 269 16:26:45 0.547192 0.200719 BFGS: 270 16:26:45 0.528859 0.197531 BFGS: 271 16:26:45 0.510982 0.194321 BFGS: 272 16:26:46 0.493556 0.191090 BFGS: 273 16:26:46 0.476575 0.187838 BFGS: 274 16:26:46 0.460035 0.184567 BFGS: 275 16:26:46 0.443929 0.181278 BFGS: 276 16:26:46 0.428252 0.177973 BFGS: 277 16:26:46 0.412974 0.175333 BFGS: 278 16:26:46 0.398062 0.173185 BFGS: 279 16:26:46 0.383525 0.170950 BFGS: 280 16:26:46 0.369361 0.168629 BFGS: 281 16:26:46 0.355567 0.166223 BFGS: 282 16:26:46 0.342143 0.165714 BFGS: 283 16:26:46 0.329084 0.166939 BFGS: 284 16:26:46 0.316389 0.168086 BFGS: 285 16:26:46 0.304056 0.169149 BFGS: 286 16:26:47 0.292079 0.169759 BFGS: 287 16:26:47 0.280381 0.167904 BFGS: 288 16:26:47 0.269011 0.166017 BFGS: 289 16:26:47 0.257968 0.164095 BFGS: 290 16:26:47 0.247249 0.162140 BFGS: 291 16:26:47 0.236852 0.160149 BFGS: 292 16:26:47 0.226774 0.158124 BFGS: 293 16:26:47 0.217014 0.156062 BFGS: 294 16:26:47 0.207568 0.153964 BFGS: 295 16:26:47 0.198434 0.151828 BFGS: 296 16:26:47 0.189610 0.149654 BFGS: 297 16:26:47 0.181103 0.147440 BFGS: 298 16:26:47 0.172914 0.145185 BFGS: 299 16:26:47 0.165038 0.142887 BFGS: 300 16:26:47 0.157470 0.140546 BFGS: 301 16:26:48 0.150207 0.138160 BFGS: 302 16:26:48 0.143243 0.135728 BFGS: 303 16:26:48 0.136573 0.133249 BFGS: 304 16:26:48 0.130191 0.130720 BFGS: 305 16:26:48 0.124084 0.128142 BFGS: 306 16:26:48 0.118214 0.125524 BFGS: 307 16:26:48 0.112587 0.122880 BFGS: 308 16:26:48 0.107201 0.120208 BFGS: 309 16:26:48 0.102052 0.117507 BFGS: 310 16:26:48 0.097139 0.114775 BFGS: 311 16:26:48 0.092456 0.112012 BFGS: 312 16:26:48 0.088001 0.109216 BFGS: 313 16:26:48 0.083769 0.106385 BFGS: 314 16:26:48 0.079750 0.104290 BFGS: 315 16:26:48 0.075925 0.102430 BFGS: 316 16:26:48 0.072284 0.100518 BFGS: 317 16:26:48 0.068750 0.098563 BFGS: 318 16:26:49 0.065323 0.096587 BFGS: 319 16:26:49 0.062004 0.094590 BFGS: 320 16:26:49 0.058791 0.092570 BFGS: 321 16:26:49 0.055684 0.090529 BFGS: 322 16:26:49 0.052683 0.088464 BFGS: 323 16:26:49 0.049788 0.086376 BFGS: 324 16:26:49 0.046997 0.084263 BFGS: 325 16:26:49 0.044311 0.082125 BFGS: 326 16:26:49 0.041728 0.079961 BFGS: 327 16:26:49 0.039249 0.077770 BFGS: 328 16:26:49 0.036872 0.075551 BFGS: 329 16:26:49 0.034597 0.073303 BFGS: 330 16:26:49 0.032423 0.071025 BFGS: 331 16:26:49 0.030349 0.068715 BFGS: 332 16:26:49 0.028375 0.066371 BFGS: 333 16:26:49 0.026500 0.063993 BFGS: 334 16:26:49 0.024723 0.061577 BFGS: 335 16:26:50 0.023042 0.059123 BFGS: 336 16:26:50 0.021457 0.056626 BFGS: 337 16:26:50 0.019959 0.054084 BFGS: 338 16:26:50 0.018523 0.051514 BFGS: 339 16:26:50 0.017154 0.048927 BFGS: 340 16:26:50 0.015854 0.046325 BFGS: 341 16:26:50 0.014620 0.043910 BFGS: 342 16:26:50 0.013454 0.044124 BFGS: 343 16:26:50 0.012351 0.044286 BFGS: 344 16:26:50 0.011311 0.044400 BFGS: 345 16:26:50 0.010334 0.044464 BFGS: 346 16:26:50 0.009421 0.044474 BFGS: 347 16:26:50 0.008570 0.044426 BFGS: 348 16:26:50 0.007783 0.044317 BFGS: 349 16:26:50 0.007057 0.044139 BFGS: 350 16:26:50 0.006393 0.043886 BFGS: 351 16:26:50 0.005789 0.043551 BFGS: 352 16:26:50 0.005246 0.043122 BFGS: 353 16:26:50 0.004761 0.042586 BFGS: 354 16:26:50 0.004333 0.041926 BFGS: 355 16:26:50 0.003959 0.041116 BFGS: 356 16:26:50 0.003637 0.040119 BFGS: 357 16:26:50 0.003360 0.038878 BFGS: 358 16:26:50 0.003090 0.037290 BFGS: 359 16:26:50 0.002822 0.035633 BFGS: 360 16:26:50 0.002567 0.033976 BFGS: 361 16:26:51 0.002323 0.032318 BFGS: 362 16:26:51 0.002091 0.030660 BFGS: 363 16:26:51 0.001871 0.028999 BFGS: 364 16:26:51 0.001663 0.027337 BFGS: 365 16:26:51 0.001467 0.025674 BFGS: 366 16:26:51 0.001284 0.024008 BFGS: 367 16:26:51 0.001112 0.022339 BFGS: 368 16:26:51 0.000952 0.020668 BFGS: 369 16:26:51 0.000804 0.018994 BFGS: 370 16:26:51 0.000669 0.017317 BFGS: 371 16:26:51 0.000545 0.015637 BFGS: 372 16:26:51 0.000434 0.013952 BFGS: 373 16:26:51 0.000336 0.012264 BFGS: 374 16:26:51 0.000250 0.010572 BFGS: 375 16:26:51 0.000176 0.008875 BFGS: 376 16:26:51 0.000115 0.007174 BFGS: 377 16:26:51 0.000067 0.005467 BFGS: 378 16:26:51 0.000032 0.003756 BFGS: 379 16:26:51 0.000009 0.002040 BFGS: 380 16:26:52 0.000000 0.000318 BFGS: 381 16:26:52 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 0.00000000e+00 6.34658680e-01] [9.40756331e-01 1.33240857e-32 3.65341320e-01] [5.59243669e-01 5.00000000e-01 6.34658680e-01] [4.40756331e-01 5.00000000e-01 3.65341320e-01] [3.71343827e-01 0.00000000e+00 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 0.00000000e+00 9.63770581e-01] [3.18024934e-01 5.00000000e-01 3.62294190e-02] [6.81975066e-01 5.00000000e-01 9.63770581e-01] [2.87467882e-01 0.00000000e+00 3.15652877e-01] [7.12532118e-01 0.00000000e+00 6.84347123e-01] [7.87467882e-01 5.00000000e-01 3.15652877e-01] [2.12532118e-01 5.00000000e-01 6.84347123e-01]] cellpar = Cell([[30.071499501183037, 1.5508541501264067e-17, 0.373821205321002], [4.61415542449267e-18, 8.325791890730995, 1.307608535119669e-16], [1.8057603399389255, 2.137345757179137e-16, 13.65520253462861]]) 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