element(s): ['S'] AFLOW prototype label: A_mP28_14_7e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8037', '0.77601192', '0.96535446', '97.3409', '0.37273041', '0.1912782', '0.55547686', '0.44767069', '0.37878627', '0.66514659', '0.22341489', '0.11024227', '0.63961418', '0.31827724', '0.56674086', '0.6096735', '0.084837467', '0.28772778', '0.58497939', '0.22067413', '0.60142018', '0.75529584', '0.069101214', '0.41862764', '0.73995732'] 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'] representative atom coordinates = [[0.62726959 0.1912782 0.07179273] [0.55232931 0.37878627 0.88718272] [0.77658511 0.11024227 0.13697093] [0.68172276 0.56674086 0.07204926] [0.91516253 0.28772778 0.33018314] [0.77932587 0.60142018 0.02403003] [0.93089879 0.41862764 0.19094147]] spacegroup = 14 cell = [[15.9464, 0, 0], [0, 8.3838, 0], [-7.7239828817714, 0, 7.0080291667559]] ========================================= Step Time Energy fmax BFGS: 0 16:23:35 74.452181 4.9914 BFGS: 1 16:23:36 68.136402 4.4923 BFGS: 2 16:23:36 62.586614 4.0524 BFGS: 3 16:23:36 57.715611 3.7753 BFGS: 4 16:23:36 53.623948 3.6122 BFGS: 5 16:23:36 50.163972 3.4659 BFGS: 6 16:23:36 47.210945 3.3372 BFGS: 7 16:23:36 44.658617 3.2318 BFGS: 8 16:23:36 42.424338 3.1427 BFGS: 9 16:23:36 40.456355 3.0634 BFGS: 10 16:23:36 38.713425 2.9910 BFGS: 11 16:23:36 37.161551 2.9240 BFGS: 12 16:23:36 35.773113 2.8613 BFGS: 13 16:23:36 34.525645 2.8022 BFGS: 14 16:23:36 33.400750 2.7460 BFGS: 15 16:23:36 32.383585 2.6932 BFGS: 16 16:23:36 31.463325 2.6440 BFGS: 17 16:23:36 30.630505 2.5971 BFGS: 18 16:23:36 29.874620 2.5516 BFGS: 19 16:23:36 29.184237 2.5077 BFGS: 20 16:23:36 28.547995 2.4660 BFGS: 21 16:23:36 27.957198 2.4282 BFGS: 22 16:23:36 27.405590 2.3958 BFGS: 23 16:23:36 26.888013 2.3675 BFGS: 24 16:23:36 26.400477 2.3404 BFGS: 25 16:23:36 25.939676 2.3139 BFGS: 26 16:23:36 25.502749 2.2879 BFGS: 27 16:23:36 25.087221 2.2623 BFGS: 28 16:23:36 24.690944 2.2371 BFGS: 29 16:23:36 24.312043 2.2123 BFGS: 30 16:23:36 23.948877 2.1879 BFGS: 31 16:23:36 23.600000 2.1638 BFGS: 32 16:23:36 23.264133 2.1399 BFGS: 33 16:23:36 22.940138 2.1164 BFGS: 34 16:23:37 22.627001 2.0931 BFGS: 35 16:23:37 22.323812 2.0702 BFGS: 36 16:23:37 22.029752 2.0475 BFGS: 37 16:23:37 21.744088 2.0252 BFGS: 38 16:23:37 21.466156 2.0032 BFGS: 39 16:23:37 21.195363 1.9814 BFGS: 40 16:23:37 20.931181 1.9599 BFGS: 41 16:23:37 20.673143 1.9386 BFGS: 42 16:23:37 20.420843 1.9172 BFGS: 43 16:23:37 20.173912 1.8959 BFGS: 44 16:23:37 19.932013 1.8745 BFGS: 45 16:23:37 19.694831 1.8532 BFGS: 46 16:23:37 19.462074 1.8319 BFGS: 47 16:23:37 19.233468 1.8107 BFGS: 48 16:23:37 19.008751 1.7897 BFGS: 49 16:23:37 18.787673 1.7688 BFGS: 50 16:23:37 18.569994 1.7481 BFGS: 51 16:23:37 18.355480 1.7277 BFGS: 52 16:23:37 18.143904 1.7078 BFGS: 53 16:23:37 17.935045 1.6882 BFGS: 54 16:23:37 17.728698 1.6690 BFGS: 55 16:23:37 17.524673 1.6502 BFGS: 56 16:23:38 17.322810 1.6317 BFGS: 57 16:23:38 17.122979 1.6134 BFGS: 58 16:23:38 16.925079 1.5953 BFGS: 59 16:23:38 16.729032 1.5774 BFGS: 60 16:23:38 16.534774 1.5596 BFGS: 61 16:23:38 16.342246 1.5420 BFGS: 62 16:23:38 16.151399 1.5244 BFGS: 63 16:23:38 15.962186 1.5069 BFGS: 64 16:23:38 15.774565 1.4894 BFGS: 65 16:23:38 15.588501 1.4719 BFGS: 66 16:23:38 15.403965 1.4544 BFGS: 67 16:23:38 15.220938 1.4369 BFGS: 68 16:23:38 15.039410 1.4194 BFGS: 69 16:23:38 14.859380 1.4020 BFGS: 70 16:23:38 14.680857 1.3845 BFGS: 71 16:23:38 14.503855 1.3670 BFGS: 72 16:23:38 14.328397 1.3496 BFGS: 73 16:23:38 14.154503 1.3322 BFGS: 74 16:23:38 13.982198 1.3148 BFGS: 75 16:23:38 13.811505 1.2976 BFGS: 76 16:23:38 13.642444 1.2804 BFGS: 77 16:23:38 13.475030 1.2635 BFGS: 78 16:23:39 13.309273 1.2467 BFGS: 79 16:23:39 13.145171 1.2301 BFGS: 80 16:23:39 12.982710 1.2138 BFGS: 81 16:23:39 12.821859 1.1978 BFGS: 82 16:23:39 12.662568 1.1821 BFGS: 83 16:23:39 12.504762 1.1667 BFGS: 84 16:23:39 12.348349 1.1516 BFGS: 85 16:23:39 12.193217 1.1366 BFGS: 86 16:23:39 12.039260 1.1218 BFGS: 87 16:23:39 11.886395 1.1070 BFGS: 88 16:23:39 11.734576 1.0922 BFGS: 89 16:23:39 11.583772 1.0775 BFGS: 90 16:23:39 11.433953 1.0626 BFGS: 91 16:23:39 11.285089 1.0478 BFGS: 92 16:23:39 11.137154 1.0328 BFGS: 93 16:23:39 10.990123 1.0177 BFGS: 94 16:23:39 10.843974 1.0025 BFGS: 95 16:23:39 10.698690 0.9872 BFGS: 96 16:23:39 10.554259 0.9718 BFGS: 97 16:23:39 10.410673 0.9605 BFGS: 98 16:23:39 10.267931 0.9505 BFGS: 99 16:23:39 10.126036 0.9405 BFGS: 100 16:23:39 9.984996 0.9304 BFGS: 101 16:23:39 9.844820 0.9204 BFGS: 102 16:23:39 9.705521 0.9103 BFGS: 103 16:23:39 9.567114 0.9002 BFGS: 104 16:23:39 9.429618 0.8901 BFGS: 105 16:23:39 9.293056 0.8800 BFGS: 106 16:23:40 9.157453 0.8699 BFGS: 107 16:23:40 9.022838 0.8599 BFGS: 108 16:23:40 8.889241 0.8499 BFGS: 109 16:23:40 8.756696 0.8399 BFGS: 110 16:23:40 8.625236 0.8300 BFGS: 111 16:23:40 8.494897 0.8202 BFGS: 112 16:23:40 8.365712 0.8105 BFGS: 113 16:23:40 8.237715 0.8009 BFGS: 114 16:23:40 8.110936 0.7914 BFGS: 115 16:23:40 7.985406 0.7822 BFGS: 116 16:23:40 7.861146 0.7731 BFGS: 117 16:23:40 7.738175 0.7644 BFGS: 118 16:23:40 7.616506 0.7560 BFGS: 119 16:23:40 7.496143 0.7479 BFGS: 120 16:23:40 7.377084 0.7403 BFGS: 121 16:23:40 7.259321 0.7332 BFGS: 122 16:23:40 7.142840 0.7264 BFGS: 123 16:23:40 7.027625 0.7201 BFGS: 124 16:23:40 6.913666 0.7139 BFGS: 125 16:23:40 6.800955 0.7078 BFGS: 126 16:23:40 6.689489 0.7017 BFGS: 127 16:23:40 6.579266 0.6956 BFGS: 128 16:23:40 6.470274 0.6895 BFGS: 129 16:23:40 6.362497 0.6834 BFGS: 130 16:23:41 6.255914 0.6772 BFGS: 131 16:23:41 6.150493 0.6711 BFGS: 132 16:23:41 6.046198 0.6650 BFGS: 133 16:23:41 5.942989 0.6589 BFGS: 134 16:23:41 5.840823 0.6527 BFGS: 135 16:23:41 5.739664 0.6465 BFGS: 136 16:23:41 5.639485 0.6403 BFGS: 137 16:23:41 5.540267 0.6339 BFGS: 138 16:23:41 5.441995 0.6276 BFGS: 139 16:23:41 5.344653 0.6212 BFGS: 140 16:23:41 5.248226 0.6147 BFGS: 141 16:23:41 5.152700 0.6083 BFGS: 142 16:23:41 5.058063 0.6019 BFGS: 143 16:23:41 4.964304 0.5955 BFGS: 144 16:23:41 4.871416 0.5892 BFGS: 145 16:23:41 4.779392 0.5830 BFGS: 146 16:23:41 4.688228 0.5769 BFGS: 147 16:23:41 4.597921 0.5708 BFGS: 148 16:23:41 4.508470 0.5649 BFGS: 149 16:23:41 4.419874 0.5591 BFGS: 150 16:23:41 4.332131 0.5535 BFGS: 151 16:23:41 4.245242 0.5480 BFGS: 152 16:23:41 4.159203 0.5426 BFGS: 153 16:23:41 4.074015 0.5373 BFGS: 154 16:23:42 3.989675 0.5322 BFGS: 155 16:23:42 3.906181 0.5273 BFGS: 156 16:23:42 3.823530 0.5225 BFGS: 157 16:23:42 3.741719 0.5178 BFGS: 158 16:23:42 3.660745 0.5132 BFGS: 159 16:23:42 3.580604 0.5088 BFGS: 160 16:23:42 3.501293 0.5045 BFGS: 161 16:23:42 3.422808 0.5003 BFGS: 162 16:23:42 3.345145 0.4962 BFGS: 163 16:23:42 3.268300 0.4922 BFGS: 164 16:23:42 3.192269 0.4882 BFGS: 165 16:23:42 3.117047 0.4843 BFGS: 166 16:23:42 3.042628 0.4805 BFGS: 167 16:23:42 2.969025 0.4766 BFGS: 168 16:23:42 2.896241 0.4727 BFGS: 169 16:23:42 2.824272 0.4688 BFGS: 170 16:23:42 2.753110 0.4649 BFGS: 171 16:23:42 2.682748 0.4609 BFGS: 172 16:23:42 2.613183 0.4569 BFGS: 173 16:23:42 2.544408 0.4529 BFGS: 174 16:23:42 2.476419 0.4489 BFGS: 175 16:23:42 2.409211 0.4448 BFGS: 176 16:23:42 2.342783 0.4406 BFGS: 177 16:23:42 2.277130 0.4364 BFGS: 178 16:23:43 2.212252 0.4322 BFGS: 179 16:23:43 2.148147 0.4280 BFGS: 180 16:23:43 2.084814 0.4236 BFGS: 181 16:23:43 2.022253 0.4193 BFGS: 182 16:23:43 1.960467 0.4149 BFGS: 183 16:23:43 1.899457 0.4104 BFGS: 184 16:23:43 1.839225 0.4058 BFGS: 185 16:23:43 1.779775 0.4012 BFGS: 186 16:23:43 1.721111 0.3966 BFGS: 187 16:23:43 1.663238 0.3918 BFGS: 188 16:23:43 1.606161 0.3870 BFGS: 189 16:23:43 1.549885 0.3821 BFGS: 190 16:23:43 1.494418 0.3772 BFGS: 191 16:23:43 1.439767 0.3721 BFGS: 192 16:23:43 1.385937 0.3670 BFGS: 193 16:23:43 1.332938 0.3618 BFGS: 194 16:23:43 1.280778 0.3565 BFGS: 195 16:23:43 1.229466 0.3511 BFGS: 196 16:23:43 1.179011 0.3456 BFGS: 197 16:23:43 1.129423 0.3400 BFGS: 198 16:23:43 1.080713 0.3343 BFGS: 199 16:23:43 1.032894 0.3285 BFGS: 200 16:23:43 0.985976 0.3226 BFGS: 201 16:23:43 0.939972 0.3166 BFGS: 202 16:23:43 0.894898 0.3104 BFGS: 203 16:23:43 0.850767 0.3041 BFGS: 204 16:23:44 0.807596 0.2976 BFGS: 205 16:23:44 0.765402 0.2911 BFGS: 206 16:23:44 0.724203 0.2843 BFGS: 207 16:23:44 0.684019 0.2774 BFGS: 208 16:23:44 0.644870 0.2704 BFGS: 209 16:23:44 0.606780 0.2631 BFGS: 210 16:23:44 0.569770 0.2557 BFGS: 211 16:23:44 0.533865 0.2482 BFGS: 212 16:23:44 0.499091 0.2404 BFGS: 213 16:23:44 0.465472 0.2324 BFGS: 214 16:23:44 0.433034 0.2242 BFGS: 215 16:23:44 0.401802 0.2159 BFGS: 216 16:23:44 0.371800 0.2073 BFGS: 217 16:23:44 0.343047 0.2048 BFGS: 218 16:23:44 0.315562 0.2032 BFGS: 219 16:23:44 0.289359 0.2013 BFGS: 220 16:23:44 0.264443 0.1989 BFGS: 221 16:23:44 0.240816 0.1961 BFGS: 222 16:23:44 0.218471 0.1928 BFGS: 223 16:23:44 0.197393 0.1889 BFGS: 224 16:23:44 0.177558 0.1843 BFGS: 225 16:23:44 0.158937 0.1791 BFGS: 226 16:23:44 0.141492 0.1731 BFGS: 227 16:23:44 0.125183 0.1663 BFGS: 228 16:23:44 0.109969 0.1586 BFGS: 229 16:23:44 0.095810 0.1501 BFGS: 230 16:23:44 0.082676 0.1408 BFGS: 231 16:23:44 0.070549 0.1306 BFGS: 232 16:23:45 0.059427 0.1196 BFGS: 233 16:23:45 0.049315 0.1109 BFGS: 234 16:23:45 0.040219 0.1035 BFGS: 235 16:23:45 0.032144 0.0953 BFGS: 236 16:23:45 0.025093 0.0864 BFGS: 237 16:23:45 0.019061 0.0767 BFGS: 238 16:23:45 0.014037 0.0664 BFGS: 239 16:23:45 0.009991 0.0557 BFGS: 240 16:23:45 0.006870 0.0449 BFGS: 241 16:23:45 0.004588 0.0347 BFGS: 242 16:23:45 0.003018 0.0292 BFGS: 243 16:23:45 0.001996 0.0267 BFGS: 244 16:23:45 0.001339 0.0233 BFGS: 245 16:23:45 0.000897 0.0190 BFGS: 246 16:23:45 0.000585 0.0145 BFGS: 247 16:23:45 0.000367 0.0105 BFGS: 248 16:23:45 0.000219 0.0072 BFGS: 249 16:23:45 0.000123 0.0047 BFGS: 250 16:23:45 0.000065 0.0029 BFGS: 251 16:23:45 0.000031 0.0017 BFGS: 252 16:23:45 0.000013 0.0009 BFGS: 253 16:23:45 0.000005 0.0004 BFGS: 254 16:23:45 0.000002 0.0002 BFGS: 255 16:23:45 0.000001 0.0001 BFGS: 256 16:23:45 0.000000 0.0000 BFGS: 257 16:23:45 0.000000 0.0000 BFGS: 258 16:23:45 0.000000 0.0000 BFGS: 259 16:23:45 0.000000 0.0000 BFGS: 260 16:23:45 0.000000 0.0000 BFGS: 261 16:23:45 0.000000 0.0000 BFGS: 262 16:23:45 0.000000 0.0000 BFGS: 263 16:23:45 0.000000 0.0000 BFGS: 264 16:23:45 0.000000 0.0000 BFGS: 265 16:23:45 0.000000 0.0000 BFGS: 266 16:23:45 0.000000 0.0000 BFGS: 267 16:23:45 0.000000 0.0000 BFGS: 268 16:23:45 0.000000 0.0000 BFGS: 269 16:23:46 0.000000 0.0000 BFGS: 270 16:23:46 0.000000 0.0000 Minimization converged after 270 steps. Maximum force component: 4.189878444316573e-09 eV/Angstrom Maximum stress component: 1.9644355362312385e-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 = [[0.62471603 0.22043938 0.17977564] [0.37528397 0.72043938 0.32022436] [0.37528397 0.77956062 0.82022436] [0.62471603 0.27956062 0.67977564] [0.44716102 0.41767771 0.70050935] [0.55283898 0.91767771 0.79949065] [0.55283898 0.58232229 0.29949065] [0.44716102 0.08232229 0.20050935] [0.81314947 0.11340262 0.12477492] [0.18685053 0.61340262 0.37522508] [0.18685053 0.88659738 0.87522508] [0.81314947 0.38659738 0.62477492] [0.71624165 0.52891141 0.14058683] [0.28375835 0.02891141 0.35941317] [0.28375835 0.47108859 0.85941317] [0.71624165 0.97108859 0.64058683] [0.01556775 0.30877906 0.54864231] [0.98443225 0.80877906 0.95135769] [0.98443225 0.69122094 0.45135769] [0.01556775 0.19122094 0.04864231] [0.71171699 0.66399161 0.83894986] [0.28828301 0.16399161 0.66105014] [0.28828301 0.33600839 0.16105014] [0.71171699 0.83600839 0.33894986] [0.93870702 0.43554621 0.18389293] [0.06129298 0.93554621 0.31610707] [0.06129298 0.56445379 0.81610707] [0.93870702 0.06445379 0.68389293]] cellpar = Cell([[23.30932234093621, 1.2108528717536218e-18, -0.0015475008157049715], [7.063868388669987e-19, 12.136359457300737, 1.7614245247631434e-19], [-11.292289113245765, -6.52524838707568e-19, 9.825552435820741]]) 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] [ 4.18987844e-09 3.95975431e-09 4.98325364e-10] [-4.18987844e-09 3.95975431e-09 -4.98325364e-10] [-4.18987844e-09 -3.95975431e-09 -4.98325364e-10] [ 4.18987844e-09 -3.95975431e-09 4.98325364e-10] [ 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] [ 8.33473750e-23 -1.32324487e-22 -1.12066509e-22] [-8.33473750e-23 -1.32324487e-22 1.12066509e-22] [-8.33473750e-23 1.32324487e-22 1.12066509e-22] [ 8.33473750e-23 1.32324487e-22 -1.12066509e-22] [ 4.18987844e-09 -3.95975431e-09 4.98325364e-10] [-4.18987844e-09 -3.95975431e-09 -4.98325364e-10] [-4.18987844e-09 3.95975431e-09 -4.98325364e-10] [ 4.18987844e-09 3.95975431e-09 4.98325364e-10] [ 8.33473750e-23 -1.32324487e-22 -1.12066509e-22] [-8.33473750e-23 -1.32324487e-22 1.12066509e-22] [-8.33473750e-23 1.32324487e-22 1.12066509e-22] [ 8.33473750e-23 1.32324487e-22 -1.12066509e-22]] stress = [-1.96443554e-11 -1.75457289e-11 -2.77882322e-13 -1.61426215e-32 -2.33641158e-12 8.82376051e-31] energy per atom = 7.835537285032769e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0