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 16:33:33 74.452181 4.991398 BFGS: 1 16:33:34 68.136402 4.492301 BFGS: 2 16:33:34 62.586614 4.052449 BFGS: 3 16:33:34 57.715611 3.775315 BFGS: 4 16:33:34 53.623948 3.612170 BFGS: 5 16:33:34 50.163972 3.465857 BFGS: 6 16:33:34 47.210945 3.337178 BFGS: 7 16:33:34 44.658617 3.231833 BFGS: 8 16:33:34 42.424338 3.142728 BFGS: 9 16:33:34 40.456355 3.063431 BFGS: 10 16:33:34 38.713425 2.991021 BFGS: 11 16:33:34 37.161551 2.923972 BFGS: 12 16:33:34 35.773113 2.861297 BFGS: 13 16:33:34 34.525645 2.802189 BFGS: 14 16:33:34 33.400750 2.746006 BFGS: 15 16:33:34 32.383585 2.693214 BFGS: 16 16:33:35 31.463325 2.643992 BFGS: 17 16:33:35 30.630505 2.597053 BFGS: 18 16:33:35 29.874620 2.551586 BFGS: 19 16:33:35 29.184237 2.507650 BFGS: 20 16:33:35 28.547995 2.466022 BFGS: 21 16:33:35 27.957198 2.428216 BFGS: 22 16:33:35 27.405590 2.395778 BFGS: 23 16:33:35 26.888013 2.367490 BFGS: 24 16:33:36 26.400477 2.340396 BFGS: 25 16:33:36 25.939676 2.313872 BFGS: 26 16:33:36 25.502749 2.287853 BFGS: 27 16:33:37 25.087221 2.262287 BFGS: 28 16:33:37 24.690944 2.237129 BFGS: 29 16:33:37 24.312043 2.212340 BFGS: 30 16:33:37 23.948877 2.187890 BFGS: 31 16:33:37 23.600000 2.163754 BFGS: 32 16:33:37 23.264133 2.139918 BFGS: 33 16:33:38 22.940138 2.116372 BFGS: 34 16:33:38 22.627001 2.093117 BFGS: 35 16:33:38 22.323812 2.070160 BFGS: 36 16:33:38 22.029752 2.047510 BFGS: 37 16:33:38 21.744088 2.025178 BFGS: 38 16:33:38 21.466156 2.003164 BFGS: 39 16:33:38 21.195363 1.981441 BFGS: 40 16:33:38 20.931181 1.959944 BFGS: 41 16:33:39 20.673143 1.938572 BFGS: 42 16:33:39 20.420843 1.917231 BFGS: 43 16:33:39 20.173912 1.895885 BFGS: 44 16:33:39 19.932013 1.874539 BFGS: 45 16:33:39 19.694831 1.853211 BFGS: 46 16:33:39 19.462074 1.831929 BFGS: 47 16:33:39 19.233468 1.810727 BFGS: 48 16:33:39 19.008751 1.789652 BFGS: 49 16:33:39 18.787673 1.768756 BFGS: 50 16:33:40 18.569994 1.748100 BFGS: 51 16:33:40 18.355480 1.727748 BFGS: 52 16:33:40 18.143904 1.707759 BFGS: 53 16:33:40 17.935045 1.688171 BFGS: 54 16:33:40 17.728698 1.668993 BFGS: 55 16:33:40 17.524673 1.650185 BFGS: 56 16:33:41 17.322810 1.631677 BFGS: 57 16:33:41 17.122979 1.613404 BFGS: 58 16:33:41 16.925079 1.595324 BFGS: 59 16:33:41 16.729032 1.577411 BFGS: 60 16:33:41 16.534774 1.559645 BFGS: 61 16:33:41 16.342246 1.541998 BFGS: 62 16:33:42 16.151399 1.524428 BFGS: 63 16:33:42 15.962186 1.506897 BFGS: 64 16:33:42 15.774565 1.489382 BFGS: 65 16:33:42 15.588501 1.471876 BFGS: 66 16:33:42 15.403965 1.454383 BFGS: 67 16:33:42 15.220938 1.436900 BFGS: 68 16:33:43 15.039410 1.419425 BFGS: 69 16:33:43 14.859380 1.401954 BFGS: 70 16:33:43 14.680857 1.384485 BFGS: 71 16:33:43 14.503855 1.367022 BFGS: 72 16:33:43 14.328397 1.349578 BFGS: 73 16:33:43 14.154503 1.332172 BFGS: 74 16:33:44 13.982198 1.314829 BFGS: 75 16:33:44 13.811505 1.297576 BFGS: 76 16:33:44 13.642444 1.280442 BFGS: 77 16:33:44 13.475030 1.263464 BFGS: 78 16:33:44 13.309273 1.246678 BFGS: 79 16:33:45 13.145171 1.230122 BFGS: 80 16:33:45 12.982710 1.213831 BFGS: 81 16:33:45 12.821859 1.197835 BFGS: 82 16:33:45 12.662568 1.182144 BFGS: 83 16:33:45 12.504762 1.166747 BFGS: 84 16:33:45 12.348349 1.151599 BFGS: 85 16:33:46 12.193217 1.136636 BFGS: 86 16:33:46 12.039260 1.121789 BFGS: 87 16:33:46 11.886395 1.107001 BFGS: 88 16:33:46 11.734576 1.092234 BFGS: 89 16:33:46 11.583772 1.077458 BFGS: 90 16:33:46 11.433953 1.062642 BFGS: 91 16:33:46 11.285089 1.047757 BFGS: 92 16:33:47 11.137154 1.032782 BFGS: 93 16:33:47 10.990123 1.017705 BFGS: 94 16:33:47 10.843974 1.002522 BFGS: 95 16:33:47 10.698690 0.987236 BFGS: 96 16:33:47 10.554259 0.971847 BFGS: 97 16:33:47 10.410673 0.960462 BFGS: 98 16:33:47 10.267931 0.950473 BFGS: 99 16:33:48 10.126036 0.940459 BFGS: 100 16:33:48 9.984996 0.930416 BFGS: 101 16:33:48 9.844820 0.920351 BFGS: 102 16:33:48 9.705521 0.910268 BFGS: 103 16:33:48 9.567114 0.900177 BFGS: 104 16:33:48 9.429618 0.890084 BFGS: 105 16:33:48 9.293056 0.879997 BFGS: 106 16:33:48 9.157453 0.869927 BFGS: 107 16:33:48 9.022838 0.859882 BFGS: 108 16:33:48 8.889241 0.849875 BFGS: 109 16:33:49 8.756696 0.839917 BFGS: 110 16:33:49 8.625236 0.830022 BFGS: 111 16:33:49 8.494897 0.820206 BFGS: 112 16:33:49 8.365712 0.810486 BFGS: 113 16:33:49 8.237715 0.800885 BFGS: 114 16:33:49 8.110936 0.791431 BFGS: 115 16:33:49 7.985406 0.782162 BFGS: 116 16:33:49 7.861146 0.773125 BFGS: 117 16:33:50 7.738175 0.764371 BFGS: 118 16:33:50 7.616506 0.755955 BFGS: 119 16:33:50 7.496143 0.747927 BFGS: 120 16:33:50 7.377084 0.740327 BFGS: 121 16:33:50 7.259321 0.733174 BFGS: 122 16:33:50 7.142840 0.726443 BFGS: 123 16:33:50 7.027625 0.720058 BFGS: 124 16:33:50 6.913666 0.713887 BFGS: 125 16:33:50 6.800955 0.707792 BFGS: 126 16:33:51 6.689489 0.701699 BFGS: 127 16:33:51 6.579266 0.695594 BFGS: 128 16:33:51 6.470274 0.689481 BFGS: 129 16:33:52 6.362497 0.683365 BFGS: 130 16:33:52 6.255914 0.677248 BFGS: 131 16:33:52 6.150493 0.671131 BFGS: 132 16:33:52 6.046198 0.665012 BFGS: 133 16:33:52 5.942989 0.658880 BFGS: 134 16:33:53 5.840823 0.652722 BFGS: 135 16:33:53 5.739664 0.646520 BFGS: 136 16:33:53 5.639485 0.640261 BFGS: 137 16:33:53 5.540267 0.633942 BFGS: 138 16:33:53 5.441995 0.627573 BFGS: 139 16:33:53 5.344653 0.621168 BFGS: 140 16:33:53 5.248226 0.614743 BFGS: 141 16:33:53 5.152700 0.608317 BFGS: 142 16:33:53 5.058063 0.601910 BFGS: 143 16:33:54 4.964304 0.595543 BFGS: 144 16:33:54 4.871416 0.589235 BFGS: 145 16:33:54 4.779392 0.583005 BFGS: 146 16:33:54 4.688228 0.576868 BFGS: 147 16:33:54 4.597921 0.570838 BFGS: 148 16:33:55 4.508470 0.564926 BFGS: 149 16:33:55 4.419874 0.559139 BFGS: 150 16:33:55 4.332131 0.553485 BFGS: 151 16:33:56 4.245242 0.547965 BFGS: 152 16:33:56 4.159203 0.542584 BFGS: 153 16:33:56 4.074015 0.537343 BFGS: 154 16:33:56 3.989675 0.532241 BFGS: 155 16:33:56 3.906181 0.527278 BFGS: 156 16:33:57 3.823530 0.522453 BFGS: 157 16:33:57 3.741719 0.517764 BFGS: 158 16:33:57 3.660745 0.513206 BFGS: 159 16:33:57 3.580604 0.508777 BFGS: 160 16:33:57 3.501293 0.504468 BFGS: 161 16:33:58 3.422808 0.500272 BFGS: 162 16:33:58 3.345145 0.496176 BFGS: 163 16:33:58 3.268300 0.492166 BFGS: 164 16:33:58 3.192269 0.488224 BFGS: 165 16:33:58 3.117047 0.484329 BFGS: 166 16:33:58 3.042628 0.480459 BFGS: 167 16:33:59 2.969025 0.476595 BFGS: 168 16:33:59 2.896241 0.472720 BFGS: 169 16:33:59 2.824272 0.468822 BFGS: 170 16:33:59 2.753110 0.464896 BFGS: 171 16:33:59 2.682748 0.460938 BFGS: 172 16:33:59 2.613183 0.456947 BFGS: 173 16:34:00 2.544408 0.452922 BFGS: 174 16:34:00 2.476419 0.448861 BFGS: 175 16:34:00 2.409211 0.444764 BFGS: 176 16:34:00 2.342783 0.440627 BFGS: 177 16:34:00 2.277130 0.436449 BFGS: 178 16:34:00 2.212252 0.432227 BFGS: 179 16:34:00 2.148147 0.427959 BFGS: 180 16:34:00 2.084814 0.423643 BFGS: 181 16:34:00 2.022253 0.419274 BFGS: 182 16:34:00 1.960467 0.414851 BFGS: 183 16:34:01 1.899457 0.410370 BFGS: 184 16:34:01 1.839225 0.405829 BFGS: 185 16:34:01 1.779775 0.401224 BFGS: 186 16:34:01 1.721111 0.396553 BFGS: 187 16:34:01 1.663238 0.391815 BFGS: 188 16:34:01 1.606161 0.387005 BFGS: 189 16:34:01 1.549885 0.382123 BFGS: 190 16:34:01 1.494418 0.377164 BFGS: 191 16:34:01 1.439767 0.372125 BFGS: 192 16:34:01 1.385937 0.367004 BFGS: 193 16:34:01 1.332938 0.361797 BFGS: 194 16:34:01 1.280778 0.356501 BFGS: 195 16:34:02 1.229466 0.351110 BFGS: 196 16:34:02 1.179011 0.345623 BFGS: 197 16:34:02 1.129423 0.340033 BFGS: 198 16:34:02 1.080713 0.334337 BFGS: 199 16:34:02 1.032894 0.328530 BFGS: 200 16:34:02 0.985976 0.322607 BFGS: 201 16:34:02 0.939972 0.316563 BFGS: 202 16:34:02 0.894898 0.310392 BFGS: 203 16:34:02 0.850767 0.304090 BFGS: 204 16:34:02 0.807596 0.297649 BFGS: 205 16:34:02 0.765402 0.291064 BFGS: 206 16:34:02 0.724203 0.284328 BFGS: 207 16:34:03 0.684019 0.277434 BFGS: 208 16:34:03 0.644870 0.270376 BFGS: 209 16:34:03 0.606780 0.263148 BFGS: 210 16:34:03 0.569770 0.255742 BFGS: 211 16:34:03 0.533865 0.248152 BFGS: 212 16:34:03 0.499091 0.240373 BFGS: 213 16:34:03 0.465472 0.232401 BFGS: 214 16:34:03 0.433034 0.224235 BFGS: 215 16:34:03 0.401802 0.215874 BFGS: 216 16:34:03 0.371800 0.207323 BFGS: 217 16:34:03 0.343047 0.204775 BFGS: 218 16:34:03 0.315562 0.203195 BFGS: 219 16:34:03 0.289359 0.201258 BFGS: 220 16:34:03 0.264443 0.198913 BFGS: 221 16:34:03 0.240816 0.196106 BFGS: 222 16:34:03 0.218471 0.192780 BFGS: 223 16:34:04 0.197393 0.188875 BFGS: 224 16:34:04 0.177558 0.184330 BFGS: 225 16:34:04 0.158937 0.179087 BFGS: 226 16:34:04 0.141492 0.173087 BFGS: 227 16:34:04 0.125183 0.166281 BFGS: 228 16:34:04 0.109969 0.158631 BFGS: 229 16:34:04 0.095810 0.150121 BFGS: 230 16:34:04 0.082676 0.140755 BFGS: 231 16:34:04 0.070549 0.130572 BFGS: 232 16:34:04 0.059427 0.119648 BFGS: 233 16:34:04 0.049315 0.110921 BFGS: 234 16:34:04 0.040219 0.103459 BFGS: 235 16:34:04 0.032144 0.095283 BFGS: 236 16:34:04 0.025093 0.086369 BFGS: 237 16:34:04 0.019061 0.076730 BFGS: 238 16:34:04 0.014037 0.066448 BFGS: 239 16:34:04 0.009991 0.055719 BFGS: 240 16:34:04 0.006870 0.044918 BFGS: 241 16:34:04 0.004588 0.034671 BFGS: 242 16:34:05 0.003018 0.029238 BFGS: 243 16:34:05 0.001996 0.026712 BFGS: 244 16:34:05 0.001339 0.023301 BFGS: 245 16:34:05 0.000897 0.019013 BFGS: 246 16:34:05 0.000585 0.014506 BFGS: 247 16:34:05 0.000367 0.010480 BFGS: 248 16:34:05 0.000219 0.007220 BFGS: 249 16:34:05 0.000123 0.004719 BFGS: 250 16:34:05 0.000065 0.002898 BFGS: 251 16:34:05 0.000031 0.001650 BFGS: 252 16:34:05 0.000013 0.000851 BFGS: 253 16:34:05 0.000005 0.000381 BFGS: 254 16:34:05 0.000002 0.000174 BFGS: 255 16:34:05 0.000001 0.000079 BFGS: 256 16:34:05 0.000000 0.000036 BFGS: 257 16:34:05 0.000000 0.000017 BFGS: 258 16:34:05 0.000000 0.000008 BFGS: 259 16:34:06 0.000000 0.000004 BFGS: 260 16:34:06 0.000000 0.000002 BFGS: 261 16:34:06 0.000000 0.000001 BFGS: 262 16:34:06 0.000000 0.000000 BFGS: 263 16:34:06 0.000000 0.000000 BFGS: 264 16:34:06 0.000000 0.000000 BFGS: 265 16:34:06 0.000000 0.000000 BFGS: 266 16:34:06 0.000000 0.000000 BFGS: 267 16:34:06 0.000000 0.000000 BFGS: 268 16:34:06 0.000000 0.000000 BFGS: 269 16:34:06 0.000000 0.000000 BFGS: 270 16:34:06 0.000000 0.000000 Minimization converged after 270 steps. Maximum force component: 4.189878059976727e-09 eV/Angstrom Maximum stress component: 1.9644353555381363e-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([[23.309322342908484, -2.984551010102347e-20, -0.0015475008411722285], [-4.050802485833993e-21, 12.13635945834295, -4.1537919695048794e-18], [-11.292289114219884, -3.3757560729349983e-18, 9.825552436580013]]) 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] [ 4.18987806e-09 3.95975395e-09 4.98325318e-10] [-4.18987806e-09 3.95975395e-09 -4.98325318e-10] [-4.18987806e-09 -3.95975395e-09 -4.98325318e-10] [ 4.18987806e-09 -3.95975395e-09 4.98325318e-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] [ 8.33471836e-23 -1.32324183e-22 -1.12066252e-22] [-8.33471836e-23 -1.32324183e-22 1.12066252e-22] [-8.33471836e-23 1.32324183e-22 1.12066252e-22] [ 8.33471836e-23 1.32324183e-22 -1.12066252e-22] [ 4.18987806e-09 -3.95975395e-09 4.98325318e-10] [-4.18987806e-09 -3.95975395e-09 -4.98325318e-10] [-4.18987806e-09 3.95975395e-09 -4.98325318e-10] [ 4.18987806e-09 3.95975395e-09 4.98325318e-10] [ 8.33471836e-23 -1.32324183e-22 -1.12066252e-22] [-8.33471836e-23 -1.32324183e-22 1.12066252e-22] [-8.33471836e-23 1.32324183e-22 1.12066252e-22] [ 8.33471836e-23 1.32324183e-22 -1.12066252e-22]] stress = [-1.96443536e-11 -1.75457273e-11 -2.77882296e-13 9.25704760e-35 -2.33641137e-12 -5.06001892e-33] energy per atom = 7.835536494854906e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0