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_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== 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 09:39:04 104.044157 4.510995 BFGS: 1 09:39:04 95.972268 4.131884 BFGS: 2 09:39:04 88.722050 3.766759 BFGS: 3 09:39:04 82.204979 3.414697 BFGS: 4 09:39:04 76.354391 3.174640 BFGS: 5 09:39:04 71.348972 3.071965 BFGS: 6 09:39:04 67.128606 2.991616 BFGS: 7 09:39:04 63.538487 2.922460 BFGS: 8 09:39:05 60.459468 2.862700 BFGS: 9 09:39:05 57.808233 2.817262 BFGS: 10 09:39:05 55.523126 2.783743 BFGS: 11 09:39:05 53.549519 2.756332 BFGS: 12 09:39:05 51.838788 2.731902 BFGS: 13 09:39:05 50.349512 2.709181 BFGS: 14 09:39:05 49.046517 2.687659 BFGS: 15 09:39:05 47.900333 2.667104 BFGS: 16 09:39:05 46.886483 2.647383 BFGS: 17 09:39:05 45.984601 2.628393 BFGS: 18 09:39:05 45.177577 2.610050 BFGS: 19 09:39:05 44.450803 2.592286 BFGS: 20 09:39:05 43.791559 2.575047 BFGS: 21 09:39:05 43.188574 2.558287 BFGS: 22 09:39:05 42.631906 2.541944 BFGS: 23 09:39:05 42.113302 2.525891 BFGS: 24 09:39:05 41.626672 2.509991 BFGS: 25 09:39:05 41.167478 2.494185 BFGS: 26 09:39:05 40.731946 2.478442 BFGS: 27 09:39:05 40.316862 2.462731 BFGS: 28 09:39:05 39.919489 2.447029 BFGS: 29 09:39:05 39.537488 2.431313 BFGS: 30 09:39:05 39.168865 2.415566 BFGS: 31 09:39:05 38.811913 2.399772 BFGS: 32 09:39:05 38.465171 2.383919 BFGS: 33 09:39:05 38.127389 2.368004 BFGS: 34 09:39:05 37.797501 2.352094 BFGS: 35 09:39:05 37.474621 2.336335 BFGS: 36 09:39:05 37.158020 2.320845 BFGS: 37 09:39:05 36.847085 2.305647 BFGS: 38 09:39:05 36.541280 2.290689 BFGS: 39 09:39:05 36.240124 2.275885 BFGS: 40 09:39:05 35.943179 2.261149 BFGS: 41 09:39:05 35.650054 2.246410 BFGS: 42 09:39:05 35.360398 2.231614 BFGS: 43 09:39:05 35.073905 2.216728 BFGS: 44 09:39:06 34.790307 2.201732 BFGS: 45 09:39:06 34.509377 2.186618 BFGS: 46 09:39:06 34.230919 2.171388 BFGS: 47 09:39:06 33.954769 2.156050 BFGS: 48 09:39:06 33.680789 2.140618 BFGS: 49 09:39:06 33.408867 2.125107 BFGS: 50 09:39:06 33.138908 2.109538 BFGS: 51 09:39:06 32.870836 2.093930 BFGS: 52 09:39:06 32.604591 2.078308 BFGS: 53 09:39:06 32.340122 2.062695 BFGS: 54 09:39:06 32.077391 2.047116 BFGS: 55 09:39:06 31.816366 2.031596 BFGS: 56 09:39:06 31.557020 2.016160 BFGS: 57 09:39:06 31.299329 2.000834 BFGS: 58 09:39:06 31.043270 1.985644 BFGS: 59 09:39:07 30.788821 1.970612 BFGS: 60 09:39:07 30.535952 1.955760 BFGS: 61 09:39:07 30.284632 1.941104 BFGS: 62 09:39:07 30.034820 1.926656 BFGS: 63 09:39:07 29.786467 1.912421 BFGS: 64 09:39:07 29.539516 1.898390 BFGS: 65 09:39:07 29.293900 1.884546 BFGS: 66 09:39:07 29.049550 1.870857 BFGS: 67 09:39:07 28.806402 1.857279 BFGS: 68 09:39:07 28.564402 1.843762 BFGS: 69 09:39:07 28.323517 1.830271 BFGS: 70 09:39:07 28.083729 1.816794 BFGS: 71 09:39:07 27.845025 1.803333 BFGS: 72 09:39:07 27.607395 1.789894 BFGS: 73 09:39:07 27.370827 1.776483 BFGS: 74 09:39:07 27.135312 1.763103 BFGS: 75 09:39:07 26.900839 1.749760 BFGS: 76 09:39:07 26.667397 1.736454 BFGS: 77 09:39:08 26.434973 1.723189 BFGS: 78 09:39:08 26.203554 1.709967 BFGS: 79 09:39:08 25.973125 1.696786 BFGS: 80 09:39:08 25.743667 1.683647 BFGS: 81 09:39:08 25.515161 1.670548 BFGS: 82 09:39:08 25.287586 1.657485 BFGS: 83 09:39:08 25.060917 1.644453 BFGS: 84 09:39:08 24.835130 1.631444 BFGS: 85 09:39:08 24.610201 1.618449 BFGS: 86 09:39:08 24.386107 1.605456 BFGS: 87 09:39:08 24.162831 1.592450 BFGS: 88 09:39:08 23.940357 1.579415 BFGS: 89 09:39:08 23.718675 1.566338 BFGS: 90 09:39:08 23.497777 1.553205 BFGS: 91 09:39:08 23.277655 1.540008 BFGS: 92 09:39:08 23.058301 1.526739 BFGS: 93 09:39:08 22.839709 1.513396 BFGS: 94 09:39:08 22.621873 1.501119 BFGS: 95 09:39:08 22.404790 1.494268 BFGS: 96 09:39:08 22.188458 1.487476 BFGS: 97 09:39:09 21.972877 1.480719 BFGS: 98 09:39:09 21.758051 1.473980 BFGS: 99 09:39:09 21.543983 1.467246 BFGS: 100 09:39:09 21.330676 1.460509 BFGS: 101 09:39:09 21.118136 1.453764 BFGS: 102 09:39:09 20.906367 1.447009 BFGS: 103 09:39:09 20.695374 1.440242 BFGS: 104 09:39:09 20.485159 1.433460 BFGS: 105 09:39:09 20.275727 1.426660 BFGS: 106 09:39:09 20.067081 1.419840 BFGS: 107 09:39:09 19.859224 1.412997 BFGS: 108 09:39:09 19.652157 1.406128 BFGS: 109 09:39:09 19.445883 1.399230 BFGS: 110 09:39:09 19.240403 1.392301 BFGS: 111 09:39:10 19.035719 1.385336 BFGS: 112 09:39:10 18.831830 1.378334 BFGS: 113 09:39:10 18.628736 1.371291 BFGS: 114 09:39:10 18.426438 1.364204 BFGS: 115 09:39:10 18.224934 1.357071 BFGS: 116 09:39:10 18.024221 1.349890 BFGS: 117 09:39:10 17.824299 1.342657 BFGS: 118 09:39:10 17.625165 1.335371 BFGS: 119 09:39:10 17.426815 1.328031 BFGS: 120 09:39:10 17.229246 1.320634 BFGS: 121 09:39:11 17.032455 1.313180 BFGS: 122 09:39:11 16.836437 1.305669 BFGS: 123 09:39:11 16.641678 1.298122 BFGS: 124 09:39:11 16.448281 1.290543 BFGS: 125 09:39:11 16.256240 1.282937 BFGS: 126 09:39:11 16.065546 1.275308 BFGS: 127 09:39:11 15.876195 1.267661 BFGS: 128 09:39:12 15.688179 1.260002 BFGS: 129 09:39:12 15.501496 1.252338 BFGS: 130 09:39:12 15.316142 1.244679 BFGS: 131 09:39:12 15.132119 1.237033 BFGS: 132 09:39:12 14.949428 1.229413 BFGS: 133 09:39:12 14.768077 1.221829 BFGS: 134 09:39:12 14.588074 1.214295 BFGS: 135 09:39:12 14.409432 1.206823 BFGS: 136 09:39:12 14.232166 1.199428 BFGS: 137 09:39:12 14.056297 1.192121 BFGS: 138 09:39:12 13.881845 1.184912 BFGS: 139 09:39:13 13.708831 1.177807 BFGS: 140 09:39:13 13.537277 1.170806 BFGS: 141 09:39:13 13.367201 1.163897 BFGS: 142 09:39:13 13.198616 1.157060 BFGS: 143 09:39:13 13.031529 1.150270 BFGS: 144 09:39:13 12.865936 1.143503 BFGS: 145 09:39:13 12.701828 1.136749 BFGS: 146 09:39:14 12.539190 1.130004 BFGS: 147 09:39:14 12.378005 1.123269 BFGS: 148 09:39:14 12.218259 1.116544 BFGS: 149 09:39:14 12.059933 1.109829 BFGS: 150 09:39:14 11.903013 1.103127 BFGS: 151 09:39:14 11.747479 1.096436 BFGS: 152 09:39:15 11.593313 1.089758 BFGS: 153 09:39:15 11.440497 1.083095 BFGS: 154 09:39:15 11.289010 1.076448 BFGS: 155 09:39:15 11.138831 1.069817 BFGS: 156 09:39:15 10.989939 1.063204 BFGS: 157 09:39:15 10.842310 1.056611 BFGS: 158 09:39:15 10.695921 1.050039 BFGS: 159 09:39:15 10.550747 1.043491 BFGS: 160 09:39:15 10.406763 1.036967 BFGS: 161 09:39:16 10.263942 1.030469 BFGS: 162 09:39:16 10.122258 1.023998 BFGS: 163 09:39:16 9.981683 1.017554 BFGS: 164 09:39:16 9.842191 1.011137 BFGS: 165 09:39:16 9.703755 1.004745 BFGS: 166 09:39:16 9.566348 0.998377 BFGS: 167 09:39:16 9.429946 0.992029 BFGS: 168 09:39:17 9.294527 0.985697 BFGS: 169 09:39:17 9.160068 0.979378 BFGS: 170 09:39:17 9.026552 0.973070 BFGS: 171 09:39:17 8.893963 0.966769 BFGS: 172 09:39:17 8.762289 0.960477 BFGS: 173 09:39:17 8.631519 0.954190 BFGS: 174 09:39:17 8.501647 0.947908 BFGS: 175 09:39:17 8.372670 0.941630 BFGS: 176 09:39:17 8.244590 0.935355 BFGS: 177 09:39:17 8.117409 0.929081 BFGS: 178 09:39:17 7.991136 0.922807 BFGS: 179 09:39:17 7.865778 0.916532 BFGS: 180 09:39:17 7.741348 0.910255 BFGS: 181 09:39:18 7.617857 0.903975 BFGS: 182 09:39:18 7.495321 0.897691 BFGS: 183 09:39:18 7.373755 0.891402 BFGS: 184 09:39:18 7.253176 0.885108 BFGS: 185 09:39:18 7.133603 0.878807 BFGS: 186 09:39:18 7.015055 0.872501 BFGS: 187 09:39:18 6.897552 0.866187 BFGS: 188 09:39:18 6.781113 0.859867 BFGS: 189 09:39:18 6.665758 0.853540 BFGS: 190 09:39:18 6.551510 0.847207 BFGS: 191 09:39:18 6.438387 0.840868 BFGS: 192 09:39:18 6.326410 0.834524 BFGS: 193 09:39:18 6.215600 0.828175 BFGS: 194 09:39:18 6.105975 0.821821 BFGS: 195 09:39:19 5.997554 0.815465 BFGS: 196 09:39:19 5.890353 0.809108 BFGS: 197 09:39:19 5.784389 0.802751 BFGS: 198 09:39:19 5.679676 0.796395 BFGS: 199 09:39:19 5.576225 0.790044 BFGS: 200 09:39:19 5.474047 0.783700 BFGS: 201 09:39:19 5.373149 0.777366 BFGS: 202 09:39:19 5.273536 0.771044 BFGS: 203 09:39:19 5.175211 0.764738 BFGS: 204 09:39:19 5.078174 0.758452 BFGS: 205 09:39:19 4.982422 0.752189 BFGS: 206 09:39:19 4.887952 0.745953 BFGS: 207 09:39:19 4.794757 0.739748 BFGS: 208 09:39:19 4.702829 0.733579 BFGS: 209 09:39:19 4.612157 0.727449 BFGS: 210 09:39:19 4.522731 0.721361 BFGS: 211 09:39:19 4.434539 0.715318 BFGS: 212 09:39:19 4.347568 0.709323 BFGS: 213 09:39:19 4.261806 0.703375 BFGS: 214 09:39:20 4.177240 0.697472 BFGS: 215 09:39:20 4.093863 0.691607 BFGS: 216 09:39:20 4.011668 0.685773 BFGS: 217 09:39:20 3.930657 0.679957 BFGS: 218 09:39:20 3.850835 0.674152 BFGS: 219 09:39:20 3.772213 0.668352 BFGS: 220 09:39:20 3.694799 0.662557 BFGS: 221 09:39:20 3.618601 0.656765 BFGS: 222 09:39:20 3.543625 0.650976 BFGS: 223 09:39:20 3.469874 0.645190 BFGS: 224 09:39:20 3.397350 0.639406 BFGS: 225 09:39:20 3.326053 0.633622 BFGS: 226 09:39:20 3.255980 0.627838 BFGS: 227 09:39:20 3.187126 0.622053 BFGS: 228 09:39:20 3.119485 0.616265 BFGS: 229 09:39:20 3.053048 0.610471 BFGS: 230 09:39:20 2.987806 0.604671 BFGS: 231 09:39:20 2.923747 0.598861 BFGS: 232 09:39:20 2.860859 0.593038 BFGS: 233 09:39:20 2.799128 0.587198 BFGS: 234 09:39:20 2.738540 0.581339 BFGS: 235 09:39:20 2.679082 0.575456 BFGS: 236 09:39:20 2.620738 0.569543 BFGS: 237 09:39:20 2.563494 0.563596 BFGS: 238 09:39:20 2.507337 0.557610 BFGS: 239 09:39:20 2.452254 0.551577 BFGS: 240 09:39:21 2.398233 0.545491 BFGS: 241 09:39:21 2.345266 0.539345 BFGS: 242 09:39:21 2.293347 0.533133 BFGS: 243 09:39:21 2.242477 0.526848 BFGS: 244 09:39:21 2.192656 0.520487 BFGS: 245 09:39:21 2.143889 0.514047 BFGS: 246 09:39:21 2.096180 0.507528 BFGS: 247 09:39:21 2.049534 0.500929 BFGS: 248 09:39:21 2.003953 0.494251 BFGS: 249 09:39:21 1.959442 0.487495 BFGS: 250 09:39:21 1.916000 0.480663 BFGS: 251 09:39:22 1.873626 0.473758 BFGS: 252 09:39:22 1.832316 0.466782 BFGS: 253 09:39:22 1.792064 0.459739 BFGS: 254 09:39:22 1.752860 0.452630 BFGS: 255 09:39:22 1.714691 0.445458 BFGS: 256 09:39:22 1.677542 0.438226 BFGS: 257 09:39:22 1.641394 0.430937 BFGS: 258 09:39:22 1.606230 0.423594 BFGS: 259 09:39:22 1.572027 0.416204 BFGS: 260 09:39:22 1.538763 0.408778 BFGS: 261 09:39:22 1.506415 0.401326 BFGS: 262 09:39:22 1.474955 0.393861 BFGS: 263 09:39:22 1.444357 0.386395 BFGS: 264 09:39:22 1.414591 0.378942 BFGS: 265 09:39:22 1.385628 0.371517 BFGS: 266 09:39:22 1.357436 0.364134 BFGS: 267 09:39:23 1.329983 0.356807 BFGS: 268 09:39:23 1.303237 0.349551 BFGS: 269 09:39:23 1.277165 0.342379 BFGS: 270 09:39:23 1.251734 0.335303 BFGS: 271 09:39:23 1.226910 0.328333 BFGS: 272 09:39:23 1.202662 0.321475 BFGS: 273 09:39:23 1.178959 0.314735 BFGS: 274 09:39:23 1.155771 0.308112 BFGS: 275 09:39:24 1.133073 0.301606 BFGS: 276 09:39:24 1.110840 0.295213 BFGS: 277 09:39:24 1.089053 0.288931 BFGS: 278 09:39:24 1.067692 0.282758 BFGS: 279 09:39:25 1.046743 0.276694 BFGS: 280 09:39:25 1.026189 0.270739 BFGS: 281 09:39:25 1.006017 0.264892 BFGS: 282 09:39:25 0.986215 0.259153 BFGS: 283 09:39:25 0.966771 0.253525 BFGS: 284 09:39:26 0.947674 0.248012 BFGS: 285 09:39:26 0.928912 0.242623 BFGS: 286 09:39:26 0.910474 0.237373 BFGS: 287 09:39:26 0.892348 0.232277 BFGS: 288 09:39:26 0.874523 0.227357 BFGS: 289 09:39:27 0.856983 0.222635 BFGS: 290 09:39:27 0.839717 0.218136 BFGS: 291 09:39:27 0.822709 0.213888 BFGS: 292 09:39:27 0.805943 0.209913 BFGS: 293 09:39:28 0.789403 0.206231 BFGS: 294 09:39:28 0.773071 0.202843 BFGS: 295 09:39:28 0.756930 0.199728 BFGS: 296 09:39:28 0.740966 0.196834 BFGS: 297 09:39:29 0.725165 0.194087 BFGS: 298 09:39:29 0.709519 0.191426 BFGS: 299 09:39:29 0.694022 0.188826 BFGS: 300 09:39:30 0.678668 0.186281 BFGS: 301 09:39:30 0.663452 0.183790 BFGS: 302 09:39:30 0.648371 0.181351 BFGS: 303 09:39:30 0.633421 0.178961 BFGS: 304 09:39:30 0.618598 0.176620 BFGS: 305 09:39:30 0.603901 0.174325 BFGS: 306 09:39:31 0.589326 0.172074 BFGS: 307 09:39:31 0.574873 0.169866 BFGS: 308 09:39:31 0.560539 0.167698 BFGS: 309 09:39:31 0.546325 0.165568 BFGS: 310 09:39:31 0.532228 0.163475 BFGS: 311 09:39:31 0.518250 0.161415 BFGS: 312 09:39:32 0.504389 0.159387 BFGS: 313 09:39:32 0.490646 0.157389 BFGS: 314 09:39:32 0.477020 0.156366 BFGS: 315 09:39:32 0.463514 0.155630 BFGS: 316 09:39:32 0.450126 0.154858 BFGS: 317 09:39:32 0.436858 0.154048 BFGS: 318 09:39:32 0.423711 0.153198 BFGS: 319 09:39:32 0.410686 0.152306 BFGS: 320 09:39:32 0.397785 0.151372 BFGS: 321 09:39:33 0.385009 0.150394 BFGS: 322 09:39:33 0.372360 0.149369 BFGS: 323 09:39:33 0.359840 0.148296 BFGS: 324 09:39:33 0.347452 0.147174 BFGS: 325 09:39:33 0.335198 0.146000 BFGS: 326 09:39:33 0.323081 0.144773 BFGS: 327 09:39:33 0.311104 0.143490 BFGS: 328 09:39:33 0.299271 0.142151 BFGS: 329 09:39:33 0.287585 0.140751 BFGS: 330 09:39:33 0.276050 0.139291 BFGS: 331 09:39:33 0.264670 0.137766 BFGS: 332 09:39:33 0.253448 0.136176 BFGS: 333 09:39:33 0.242391 0.134517 BFGS: 334 09:39:33 0.231501 0.132786 BFGS: 335 09:39:34 0.220785 0.130983 BFGS: 336 09:39:34 0.210246 0.129102 BFGS: 337 09:39:34 0.199891 0.127142 BFGS: 338 09:39:34 0.189724 0.125101 BFGS: 339 09:39:35 0.179752 0.122974 BFGS: 340 09:39:35 0.169980 0.120758 BFGS: 341 09:39:35 0.160415 0.118452 BFGS: 342 09:39:35 0.151062 0.116051 BFGS: 343 09:39:35 0.141929 0.113552 BFGS: 344 09:39:35 0.133022 0.110953 BFGS: 345 09:39:35 0.124349 0.108250 BFGS: 346 09:39:35 0.115915 0.105440 BFGS: 347 09:39:35 0.107729 0.102520 BFGS: 348 09:39:35 0.099798 0.099488 BFGS: 349 09:39:35 0.092129 0.096341 BFGS: 350 09:39:35 0.084731 0.093078 BFGS: 351 09:39:35 0.077611 0.089697 BFGS: 352 09:39:36 0.070777 0.086197 BFGS: 353 09:39:36 0.064236 0.082579 BFGS: 354 09:39:36 0.057996 0.078843 BFGS: 355 09:39:36 0.052065 0.074993 BFGS: 356 09:39:36 0.046449 0.071032 BFGS: 357 09:39:36 0.041155 0.066966 BFGS: 358 09:39:36 0.036190 0.062804 BFGS: 359 09:39:36 0.031558 0.058556 BFGS: 360 09:39:36 0.027264 0.054236 BFGS: 361 09:39:37 0.023311 0.049863 BFGS: 362 09:39:37 0.019701 0.045458 BFGS: 363 09:39:37 0.016434 0.041048 BFGS: 364 09:39:37 0.013508 0.036666 BFGS: 365 09:39:37 0.010918 0.032349 BFGS: 366 09:39:37 0.008657 0.028141 BFGS: 367 09:39:37 0.006715 0.024092 BFGS: 368 09:39:37 0.005079 0.020256 BFGS: 369 09:39:37 0.003730 0.016690 BFGS: 370 09:39:37 0.002647 0.013452 BFGS: 371 09:39:37 0.001804 0.010593 BFGS: 372 09:39:37 0.001173 0.008153 BFGS: 373 09:39:37 0.000722 0.006144 BFGS: 374 09:39:37 0.000416 0.004546 BFGS: 375 09:39:38 0.000223 0.003301 BFGS: 376 09:39:38 0.000110 0.002325 BFGS: 377 09:39:38 0.000050 0.001550 BFGS: 378 09:39:38 0.000021 0.000941 BFGS: 379 09:39:38 0.000009 0.000558 BFGS: 380 09:39:38 0.000004 0.000305 BFGS: 381 09:39:38 0.000002 0.000155 BFGS: 382 09:39:38 0.000001 0.000074 BFGS: 383 09:39:38 0.000000 0.000034 BFGS: 384 09:39:38 0.000000 0.000016 BFGS: 385 09:39:38 0.000000 0.000007 BFGS: 386 09:39:38 0.000000 0.000003 BFGS: 387 09:39:38 0.000000 0.000002 BFGS: 388 09:39:39 0.000000 0.000001 BFGS: 389 09:39:39 0.000000 0.000000 BFGS: 390 09:39:39 0.000000 0.000000 BFGS: 391 09:39:39 0.000000 0.000000 BFGS: 392 09:39:39 0.000000 0.000000 BFGS: 393 09:39:39 0.000000 0.000000 BFGS: 394 09:39:39 0.000000 0.000000 Minimization converged after 394 steps. Maximum force component: 5.7249321199990185e-09 eV/Angstrom Maximum stress component: 2.2949867881972206e-11 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 = [[0.37763335 0.9496817 0.75600304] [0.62236665 0.9496817 0.74399696] [0.87763335 0.4496817 0.75600304] [0.12236665 0.4496817 0.74399696] [0.62236665 0.0503183 0.24399696] [0.37763335 0.0503183 0.25600304] [0.12236665 0.5503183 0.24399696] [0.87763335 0.5503183 0.25600304] [0.52494194 0.81901569 0.4697032 ] [0.47505806 0.81901569 0.0302968 ] [0.02494194 0.31901569 0.4697032 ] [0.97505806 0.31901569 0.0302968 ] [0.47505806 0.18098431 0.5302968 ] [0.52494194 0.18098431 0.9697032 ] [0.97505806 0.68098431 0.5302968 ] [0.02494194 0.68098431 0.9697032 ] [0.16611229 0.79657218 0.68252822] [0.83388771 0.79657218 0.81747178] [0.66611229 0.29657218 0.68252822] [0.33388771 0.29657218 0.81747178] [0.83388771 0.20342782 0.31747178] [0.16611229 0.20342782 0.18252822] [0.33388771 0.70342782 0.31747178] [0.66611229 0.70342782 0.18252822] [0.7788632 0.12034382 0.93045334] [0.2211368 0.12034382 0.56954666] [0.2788632 0.62034382 0.93045334] [0.7211368 0.62034382 0.56954666] [0.2211368 0.87965618 0.06954666] [0.7788632 0.87965618 0.43045334] [0.7211368 0.37965618 0.06954666] [0.2788632 0.37965618 0.43045334] [0.90453171 0.04413759 0.62013625] [0.09546829 0.04413759 0.87986375] [0.40453171 0.54413759 0.62013625] [0.59546829 0.54413759 0.87986375] [0.09546829 0.95586241 0.37986375] [0.90453171 0.95586241 0.12013625] [0.59546829 0.45586241 0.37986375] [0.40453171 0.45586241 0.12013625]] cellpar = Cell([[19.419948711339224, -8.07089421587341e-18, -0.13515240418167687], [-7.261526436973133e-18, 15.611271662632113, 1.0792593735958147e-16], [3.497970230708537, 8.71052884894608e-17, 13.29936967596677]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.97304854e-10 -5.72493212e-09 -2.62708394e-09] [-8.97304854e-10 -5.72493212e-09 2.62708394e-09] [ 8.97304854e-10 -5.72493212e-09 -2.62708394e-09] [-8.97304854e-10 -5.72493212e-09 2.62708394e-09] [-8.97304854e-10 5.72493212e-09 2.62708394e-09] [ 8.97304854e-10 5.72493212e-09 -2.62708394e-09] [-8.97304854e-10 5.72493212e-09 2.62708394e-09] [ 8.97304854e-10 5.72493212e-09 -2.62708394e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.63792820e-13 -2.29498679e-11 -4.83267296e-12 -2.50489533e-31 1.65064421e-12 6.56165032e-30] energy per atom = 6.088378169999855e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0