element(s): ['S'] AFLOW prototype label: A_aP28_2_14i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.9495', '0.38087087', '0.66776388', '78.9845', '85.203', '99.0303', '0.34877149', '0.67012133', '0.43139547', '0.27788038', '0.92336109', '0.44455277', '0.14946637', '0.80460175', '0.44226791', '0.090202254', '0.68177284', '0.627937', '0.06821847', '0.96032517', '0.7024663', '0.16301686', '0.023608159', '0.81866969', '0.11044906', '0.88461589', '0.0060881321', '0.11921806', '0.5432287', '0.054612382', '0.22200822', '0.50493062', '0.15723622', '0.3213629', '0.43182586', '0.044584447', '0.41512629', '0.71870169', '0.98363782', '0.40407461', '0.87923222', '0.79876763', '0.46279487', '0.7075716', '0.67615922', '0.36604841', '0.50358933', '0.61304861'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]] spacegroup = 2 cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]] ========================================= Step Time Energy fmax BFGS: 0 14:53:31 72.124142 4.503522 BFGS: 1 14:53:31 66.438996 4.101847 BFGS: 2 14:53:31 61.274102 3.717548 BFGS: 3 14:53:31 56.590806 3.388909 BFGS: 4 14:53:31 52.403897 3.099033 BFGS: 5 14:53:31 48.668847 2.830093 BFGS: 6 14:53:31 45.350807 2.680410 BFGS: 7 14:53:31 42.485955 2.624911 BFGS: 8 14:53:31 40.058981 2.587741 BFGS: 9 14:53:31 38.000365 2.552684 BFGS: 10 14:53:31 36.240219 2.518580 BFGS: 11 14:53:31 34.723798 2.487645 BFGS: 12 14:53:31 33.410014 2.459569 BFGS: 13 14:53:31 32.265401 2.432304 BFGS: 14 14:53:31 31.261704 2.404887 BFGS: 15 14:53:31 30.375801 2.376975 BFGS: 16 14:53:31 29.588806 2.348406 BFGS: 17 14:53:32 28.885088 2.319161 BFGS: 18 14:53:32 28.251602 2.289486 BFGS: 19 14:53:32 27.677282 2.260154 BFGS: 20 14:53:32 27.152476 2.232615 BFGS: 21 14:53:32 26.668680 2.207627 BFGS: 22 14:53:32 26.219030 2.183645 BFGS: 23 14:53:32 25.798228 2.160304 BFGS: 24 14:53:32 25.401894 2.137771 BFGS: 25 14:53:32 25.026410 2.115895 BFGS: 26 14:53:32 24.668785 2.094403 BFGS: 27 14:53:32 24.326357 2.073245 BFGS: 28 14:53:32 23.996641 2.052427 BFGS: 29 14:53:32 23.677504 2.031932 BFGS: 30 14:53:32 23.367435 2.011746 BFGS: 31 14:53:32 23.065303 1.991884 BFGS: 32 14:53:32 22.770135 1.972360 BFGS: 33 14:53:32 22.481082 1.953179 BFGS: 34 14:53:32 22.197426 1.934333 BFGS: 35 14:53:32 21.918564 1.915811 BFGS: 36 14:53:32 21.643998 1.897580 BFGS: 37 14:53:32 21.373360 1.879591 BFGS: 38 14:53:32 21.106364 1.861840 BFGS: 39 14:53:32 20.842746 1.844340 BFGS: 40 14:53:32 20.582254 1.827105 BFGS: 41 14:53:32 20.324642 1.810148 BFGS: 42 14:53:32 20.069675 1.793483 BFGS: 43 14:53:32 19.817139 1.777113 BFGS: 44 14:53:32 19.566846 1.761026 BFGS: 45 14:53:32 19.318632 1.745209 BFGS: 46 14:53:32 19.072338 1.729632 BFGS: 47 14:53:32 18.827836 1.714201 BFGS: 48 14:53:32 18.585061 1.698821 BFGS: 49 14:53:32 18.343981 1.683457 BFGS: 50 14:53:32 18.104562 1.668099 BFGS: 51 14:53:32 17.866763 1.652742 BFGS: 52 14:53:33 17.630545 1.637380 BFGS: 53 14:53:33 17.395877 1.622012 BFGS: 54 14:53:33 17.162746 1.606640 BFGS: 55 14:53:33 16.931159 1.591270 BFGS: 56 14:53:33 16.701128 1.575916 BFGS: 57 14:53:33 16.472666 1.560595 BFGS: 58 14:53:33 16.245786 1.545328 BFGS: 59 14:53:33 16.020500 1.530141 BFGS: 60 14:53:33 15.796820 1.515056 BFGS: 61 14:53:33 15.574758 1.500088 BFGS: 62 14:53:33 15.354326 1.485232 BFGS: 63 14:53:33 15.135538 1.470451 BFGS: 64 14:53:33 14.918409 1.455682 BFGS: 65 14:53:33 14.702956 1.440870 BFGS: 66 14:53:33 14.489194 1.425998 BFGS: 67 14:53:33 14.277134 1.411062 BFGS: 68 14:53:33 14.066788 1.396112 BFGS: 69 14:53:33 13.858164 1.382627 BFGS: 70 14:53:33 13.651268 1.369029 BFGS: 71 14:53:33 13.446104 1.355316 BFGS: 72 14:53:33 13.242673 1.341482 BFGS: 73 14:53:33 13.040970 1.327523 BFGS: 74 14:53:33 12.840989 1.313441 BFGS: 75 14:53:33 12.642723 1.299245 BFGS: 76 14:53:33 12.446162 1.284955 BFGS: 77 14:53:33 12.251299 1.270584 BFGS: 78 14:53:34 12.058120 1.256135 BFGS: 79 14:53:34 11.866608 1.241598 BFGS: 80 14:53:34 11.676741 1.226961 BFGS: 81 14:53:34 11.488494 1.212206 BFGS: 82 14:53:34 11.301847 1.197313 BFGS: 83 14:53:34 11.116781 1.182270 BFGS: 84 14:53:34 10.933279 1.167071 BFGS: 85 14:53:34 10.751322 1.151719 BFGS: 86 14:53:34 10.570892 1.136218 BFGS: 87 14:53:34 10.391970 1.120578 BFGS: 88 14:53:34 10.214542 1.104808 BFGS: 89 14:53:34 10.038596 1.088922 BFGS: 90 14:53:34 9.864120 1.073193 BFGS: 91 14:53:34 9.691107 1.058496 BFGS: 92 14:53:34 9.519552 1.043845 BFGS: 93 14:53:34 9.349450 1.029273 BFGS: 94 14:53:34 9.180795 1.014814 BFGS: 95 14:53:34 9.013584 1.000509 BFGS: 96 14:53:34 8.847810 0.986411 BFGS: 97 14:53:34 8.683473 0.972568 BFGS: 98 14:53:34 8.520576 0.958996 BFGS: 99 14:53:34 8.359130 0.945644 BFGS: 100 14:53:34 8.199144 0.932411 BFGS: 101 14:53:34 8.040623 0.919215 BFGS: 102 14:53:34 7.883561 0.906046 BFGS: 103 14:53:34 7.727958 0.892915 BFGS: 104 14:53:34 7.573822 0.879836 BFGS: 105 14:53:34 7.421163 0.866815 BFGS: 106 14:53:34 7.269999 0.853858 BFGS: 107 14:53:34 7.120349 0.840967 BFGS: 108 14:53:34 6.972234 0.828145 BFGS: 109 14:53:34 6.825674 0.815390 BFGS: 110 14:53:34 6.680688 0.802705 BFGS: 111 14:53:34 6.537293 0.790093 BFGS: 112 14:53:34 6.395505 0.777559 BFGS: 113 14:53:34 6.255339 0.768849 BFGS: 114 14:53:34 6.116809 0.768708 BFGS: 115 14:53:34 5.979921 0.768136 BFGS: 116 14:53:34 5.844681 0.767075 BFGS: 117 14:53:34 5.711088 0.765441 BFGS: 118 14:53:34 5.579135 0.763130 BFGS: 119 14:53:34 5.448813 0.760013 BFGS: 120 14:53:34 5.320108 0.755957 BFGS: 121 14:53:34 5.193004 0.750844 BFGS: 122 14:53:35 5.067484 0.744617 BFGS: 123 14:53:35 4.943530 0.737340 BFGS: 124 14:53:35 4.821125 0.729254 BFGS: 125 14:53:35 4.700255 0.720729 BFGS: 126 14:53:35 4.580904 0.712049 BFGS: 127 14:53:35 4.463053 0.703299 BFGS: 128 14:53:35 4.346685 0.694485 BFGS: 129 14:53:35 4.231789 0.685604 BFGS: 130 14:53:35 4.118355 0.676650 BFGS: 131 14:53:35 4.006379 0.667618 BFGS: 132 14:53:35 3.895858 0.658502 BFGS: 133 14:53:35 3.786795 0.649297 BFGS: 134 14:53:35 3.679194 0.639994 BFGS: 135 14:53:35 3.573055 0.630586 BFGS: 136 14:53:35 3.468381 0.621062 BFGS: 137 14:53:35 3.365173 0.611413 BFGS: 138 14:53:35 3.263429 0.601627 BFGS: 139 14:53:35 3.163150 0.591693 BFGS: 140 14:53:35 3.064335 0.581598 BFGS: 141 14:53:35 2.966986 0.571328 BFGS: 142 14:53:35 2.871102 0.560871 BFGS: 143 14:53:35 2.776689 0.550213 BFGS: 144 14:53:35 2.683751 0.539341 BFGS: 145 14:53:35 2.592301 0.528242 BFGS: 146 14:53:35 2.502355 0.516901 BFGS: 147 14:53:35 2.413931 0.505303 BFGS: 148 14:53:35 2.327046 0.493431 BFGS: 149 14:53:35 2.241715 0.481265 BFGS: 150 14:53:35 2.157956 0.468788 BFGS: 151 14:53:35 2.075782 0.455983 BFGS: 152 14:53:35 1.995210 0.442833 BFGS: 153 14:53:35 1.916253 0.429325 BFGS: 154 14:53:35 1.838922 0.415446 BFGS: 155 14:53:35 1.763229 0.401190 BFGS: 156 14:53:35 1.689182 0.390886 BFGS: 157 14:53:35 1.616790 0.385933 BFGS: 158 14:53:35 1.546060 0.380829 BFGS: 159 14:53:35 1.477000 0.375580 BFGS: 160 14:53:35 1.409620 0.370195 BFGS: 161 14:53:36 1.343936 0.364677 BFGS: 162 14:53:36 1.279975 0.359023 BFGS: 163 14:53:36 1.217764 0.353218 BFGS: 164 14:53:36 1.157329 0.347244 BFGS: 165 14:53:36 1.098688 0.341078 BFGS: 166 14:53:36 1.041855 0.334694 BFGS: 167 14:53:36 0.986836 0.328065 BFGS: 168 14:53:36 0.933630 0.321159 BFGS: 169 14:53:36 0.882227 0.313940 BFGS: 170 14:53:36 0.832609 0.308520 BFGS: 171 14:53:36 0.784751 0.304340 BFGS: 172 14:53:36 0.738621 0.300036 BFGS: 173 14:53:36 0.694184 0.295593 BFGS: 174 14:53:36 0.651403 0.290995 BFGS: 175 14:53:36 0.610245 0.286221 BFGS: 176 14:53:36 0.570676 0.281246 BFGS: 177 14:53:36 0.532662 0.276039 BFGS: 178 14:53:36 0.496172 0.270572 BFGS: 179 14:53:36 0.461180 0.264811 BFGS: 180 14:53:36 0.427668 0.258724 BFGS: 181 14:53:36 0.395628 0.252278 BFGS: 182 14:53:36 0.365058 0.245439 BFGS: 183 14:53:36 0.335957 0.238171 BFGS: 184 14:53:36 0.308323 0.230433 BFGS: 185 14:53:36 0.282151 0.222181 BFGS: 186 14:53:36 0.257437 0.213367 BFGS: 187 14:53:36 0.234174 0.203935 BFGS: 188 14:53:36 0.212353 0.193828 BFGS: 189 14:53:36 0.191963 0.182984 BFGS: 190 14:53:36 0.172987 0.171340 BFGS: 191 14:53:36 0.155405 0.158842 BFGS: 192 14:53:36 0.139186 0.145448 BFGS: 193 14:53:36 0.124293 0.131154 BFGS: 194 14:53:36 0.110677 0.117338 BFGS: 195 14:53:36 0.098286 0.111182 BFGS: 196 14:53:36 0.087059 0.107631 BFGS: 197 14:53:37 0.076930 0.105111 BFGS: 198 14:53:37 0.067819 0.102238 BFGS: 199 14:53:37 0.059641 0.098990 BFGS: 200 14:53:37 0.052308 0.095356 BFGS: 201 14:53:37 0.045731 0.091335 BFGS: 202 14:53:37 0.039830 0.086941 BFGS: 203 14:53:37 0.034529 0.082199 BFGS: 204 14:53:37 0.029762 0.077156 BFGS: 205 14:53:37 0.025475 0.071876 BFGS: 206 14:53:37 0.021634 0.066425 BFGS: 207 14:53:37 0.018220 0.060850 BFGS: 208 14:53:37 0.015210 0.055198 BFGS: 209 14:53:37 0.012582 0.049527 BFGS: 210 14:53:37 0.010309 0.043907 BFGS: 211 14:53:37 0.008363 0.038423 BFGS: 212 14:53:37 0.006714 0.033167 BFGS: 213 14:53:37 0.005332 0.028237 BFGS: 214 14:53:37 0.004188 0.023727 BFGS: 215 14:53:37 0.003252 0.021168 BFGS: 216 14:53:37 0.002499 0.019119 BFGS: 217 14:53:37 0.001904 0.017746 BFGS: 218 14:53:37 0.001443 0.016703 BFGS: 219 14:53:37 0.001090 0.015739 BFGS: 220 14:53:37 0.000823 0.014755 BFGS: 221 14:53:37 0.000623 0.013702 BFGS: 222 14:53:37 0.000474 0.012577 BFGS: 223 14:53:37 0.000362 0.011404 BFGS: 224 14:53:37 0.000278 0.010222 BFGS: 225 14:53:37 0.000216 0.009070 BFGS: 226 14:53:37 0.000169 0.007975 BFGS: 227 14:53:37 0.000133 0.006956 BFGS: 228 14:53:37 0.000106 0.006025 BFGS: 229 14:53:37 0.000084 0.005186 BFGS: 230 14:53:37 0.000067 0.004440 BFGS: 231 14:53:37 0.000053 0.003783 BFGS: 232 14:53:37 0.000042 0.003208 BFGS: 233 14:53:37 0.000033 0.002707 BFGS: 234 14:53:37 0.000026 0.002270 BFGS: 235 14:53:37 0.000020 0.001890 BFGS: 236 14:53:37 0.000015 0.001558 BFGS: 237 14:53:37 0.000012 0.001270 BFGS: 238 14:53:37 0.000009 0.001021 BFGS: 239 14:53:37 0.000006 0.000807 BFGS: 240 14:53:37 0.000005 0.000626 BFGS: 241 14:53:37 0.000003 0.000475 BFGS: 242 14:53:37 0.000002 0.000351 BFGS: 243 14:53:37 0.000002 0.000252 BFGS: 244 14:53:37 0.000001 0.000175 BFGS: 245 14:53:37 0.000001 0.000117 BFGS: 246 14:53:38 0.000000 0.000075 BFGS: 247 14:53:38 0.000000 0.000045 BFGS: 248 14:53:38 0.000000 0.000026 BFGS: 249 14:53:38 0.000000 0.000013 BFGS: 250 14:53:38 0.000000 0.000006 BFGS: 251 14:53:38 0.000000 0.000003 BFGS: 252 14:53:38 0.000000 0.000001 BFGS: 253 14:53:38 0.000000 0.000001 BFGS: 254 14:53:38 0.000000 0.000000 BFGS: 255 14:53:38 0.000000 0.000000 BFGS: 256 14:53:38 0.000000 0.000000 BFGS: 257 14:53:38 0.000000 0.000000 BFGS: 258 14:53:38 0.000000 0.000000 BFGS: 259 14:53:38 0.000000 0.000000 Minimization converged after 259 steps. Maximum force component: 4.717335810445925e-09 eV/Angstrom Maximum stress component: 1.3737522328640478e-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'] basis = [[0.37287325 0.76990503 0.37236198] [0.62712675 0.23009497 0.62763802] [0.27358252 0.11870225 0.543193 ] [0.72641748 0.88129775 0.456807 ] [0.14562557 0.73315343 0.40089489] [0.85437443 0.26684657 0.59910511] [0.10687397 0.38678147 0.68111858] [0.89312603 0.61321853 0.31888142] [0.04168748 0.87264913 0.65130874] [0.95831252 0.12735087 0.34869126] [0.18698735 0.00366361 0.85074646] [0.81301265 0.99633639 0.14925354] [0.05539229 0.8918325 0.10901968] [0.94460771 0.1081675 0.89098032] [0.10862596 0.46064497 0.99418641] [0.89137404 0.53935503 0.00581359] [0.15810606 0.26399507 0.27161184] [0.84189394 0.73600493 0.72838816] [0.29237077 0.91906501 0.09514657] [0.70762923 0.08093499 0.90485343] [0.47147851 0.732609 0.04792204] [0.52852149 0.267391 0.95207796] [0.41656582 0.09498609 0.74558737] [0.58343418 0.90501391 0.25441263] [0.5141077 0.71414744 0.60323093] [0.4858923 0.28585256 0.39676907] [0.299436 0.63318654 0.68840579] [0.700564 0.36681346 0.31159421]] cellpar = Cell([[22.896243903483267, -0.2803755661826506, 0.12081152307898896], [-1.475022473171998, 8.736467459438341, 0.05263283422110606], [1.3198430798099288, 3.2871477390469246, 14.724889715093227]]) 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] [ 4.71733581e-09 9.76768134e-10 -1.21892575e-09] [-4.71733581e-09 -9.76768134e-10 1.21892575e-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] [ 4.71733581e-09 9.76768134e-10 -1.21892575e-09] [-4.71733581e-09 -9.76768134e-10 1.21892575e-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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.37375223e-11 -5.88976260e-13 -9.17211152e-13 7.34993601e-13 3.54967726e-12 -2.84448142e-12] energy per atom = 3.3139711741660776e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0