element(s): ['Mo', 'S'] AFLOW prototype label: A15B19_hP68_176_h2i_efh2i Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.324', '2.0694766', '0.84035134', '0.53359375', '0.83927208', '0.34471646', '0.69100373', '0.040146573', '0.17531478', '0.016759951', '0.063468869', '0.31743306', '0.82691195', '0.87017789', '0.31512841', '0.027874835', '0.95310185', '0.01542253', '0.63576987', '0.85662265'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.83927208 0.34471646 0.25 ] [0.17531478 0.01675995 0.06346887] [0.31743306 0.82691195 0.87017789] [0. 0. 0.84035134] [0.33333333 0.66666667 0.53359375] [0.69100373 0.04014657 0.25 ] [0.31512841 0.02787484 0.95310185] [0.01542253 0.63576987 0.85662265]] spacegroup = 176 cell = [[9.324, 0, 0], [-4.662, 8.0748208648861, 0], [0, 0, 19.2958]] ========================================= Step Time Energy fmax BFGS: 0 12:44:35 -315.233883 3.1238 BFGS: 1 12:44:35 -321.395537 2.8579 BFGS: 2 12:44:35 -325.679320 2.4396 BFGS: 3 12:44:35 -329.083372 2.0188 BFGS: 4 12:44:35 -331.764314 1.6025 BFGS: 5 12:44:35 -333.821469 1.2007 BFGS: 6 12:44:35 -335.314644 0.9371 BFGS: 7 12:44:35 -336.770147 0.8263 BFGS: 8 12:44:35 -337.323219 0.6657 BFGS: 9 12:44:35 -337.601757 0.6052 BFGS: 10 12:44:35 -337.911998 0.6791 BFGS: 11 12:44:35 -338.954456 0.6493 BFGS: 12 12:44:35 -339.197257 0.5773 BFGS: 13 12:44:35 -339.290024 0.4696 BFGS: 14 12:44:35 -338.982552 0.2504 BFGS: 15 12:44:36 -339.036467 0.2370 BFGS: 16 12:44:36 -339.098859 0.2502 BFGS: 17 12:44:36 -339.146335 0.2377 BFGS: 18 12:44:36 -339.165537 0.2380 BFGS: 19 12:44:36 -339.178203 0.2390 BFGS: 20 12:44:36 -339.185853 0.2408 BFGS: 21 12:44:36 -339.193063 0.2437 BFGS: 22 12:44:36 -339.200127 0.2473 BFGS: 23 12:44:36 -339.207022 0.2508 BFGS: 24 12:44:36 -339.214089 0.2531 BFGS: 25 12:44:36 -339.224186 0.2540 BFGS: 26 12:44:36 -339.234949 0.2530 BFGS: 27 12:44:36 -339.246579 0.2510 BFGS: 28 12:44:36 -339.258775 0.2485 BFGS: 29 12:44:36 -339.271289 0.2457 BFGS: 30 12:44:36 -339.283954 0.2427 BFGS: 31 12:44:36 -339.296664 0.2395 BFGS: 32 12:44:36 -339.309351 0.2362 BFGS: 33 12:44:36 -339.321965 0.2329 BFGS: 34 12:44:36 -339.334474 0.2295 BFGS: 35 12:44:36 -339.346850 0.2260 BFGS: 36 12:44:36 -339.359072 0.2225 BFGS: 37 12:44:36 -339.371122 0.2189 BFGS: 38 12:44:36 -339.382986 0.2189 BFGS: 39 12:44:36 -339.394644 0.2184 BFGS: 40 12:44:36 -339.406087 0.2172 BFGS: 41 12:44:36 -339.417301 0.2153 BFGS: 42 12:44:36 -339.428279 0.2129 BFGS: 43 12:44:36 -339.439009 0.2100 BFGS: 44 12:44:36 -339.449484 0.2066 BFGS: 45 12:44:37 -339.459696 0.2027 BFGS: 46 12:44:37 -339.469640 0.1985 BFGS: 47 12:44:37 -339.479311 0.1939 BFGS: 48 12:44:37 -339.488704 0.1891 BFGS: 49 12:44:37 -339.497816 0.1839 BFGS: 50 12:44:37 -339.506644 0.1785 BFGS: 51 12:44:37 -339.515187 0.1729 BFGS: 52 12:44:37 -339.523443 0.1670 BFGS: 53 12:44:37 -339.531413 0.1610 BFGS: 54 12:44:37 -339.539097 0.1548 BFGS: 55 12:44:37 -339.546495 0.1484 BFGS: 56 12:44:37 -339.553610 0.1438 BFGS: 57 12:44:37 -339.560443 0.1395 BFGS: 58 12:44:37 -339.566998 0.1352 BFGS: 59 12:44:37 -339.573277 0.1309 BFGS: 60 12:44:37 -339.579285 0.1265 BFGS: 61 12:44:37 -339.585025 0.1221 BFGS: 62 12:44:37 -339.590502 0.1177 BFGS: 63 12:44:37 -339.595721 0.1132 BFGS: 64 12:44:37 -339.600687 0.1086 BFGS: 65 12:44:37 -339.605405 0.1041 BFGS: 66 12:44:37 -339.609882 0.0995 BFGS: 67 12:44:37 -339.614123 0.0948 BFGS: 68 12:44:37 -339.827092 0.2266 BFGS: 69 12:44:37 -339.831443 0.2049 BFGS: 70 12:44:37 -339.835543 0.1811 BFGS: 71 12:44:38 -339.839396 0.1562 BFGS: 72 12:44:38 -339.843024 0.1307 BFGS: 73 12:44:38 -339.846460 0.1047 BFGS: 74 12:44:38 -339.849745 0.0784 BFGS: 75 12:44:38 -339.852938 0.0672 BFGS: 76 12:44:38 -339.856118 0.0679 BFGS: 77 12:44:38 -339.859407 0.0679 BFGS: 78 12:44:38 -339.862991 0.0673 BFGS: 79 12:44:38 -339.867181 0.0657 BFGS: 80 12:44:38 -339.872595 0.0996 BFGS: 81 12:44:38 -339.880894 0.1430 BFGS: 82 12:44:38 -339.890478 0.1661 BFGS: 83 12:44:38 -339.897776 0.1554 BFGS: 84 12:44:39 -339.902758 0.1382 BFGS: 85 12:44:39 -339.907010 0.1193 BFGS: 86 12:44:39 -339.910779 0.0998 BFGS: 87 12:44:39 -339.914117 0.0799 BFGS: 88 12:44:39 -339.917027 0.0594 BFGS: 89 12:44:39 -339.919505 0.0392 BFGS: 90 12:44:39 -339.921081 0.0368 BFGS: 91 12:44:39 -339.922970 0.0357 BFGS: 92 12:44:39 -339.924922 0.0366 BFGS: 93 12:44:39 -339.926359 0.0378 BFGS: 94 12:44:39 -339.927529 0.0452 BFGS: 95 12:44:39 -339.928469 0.0509 BFGS: 96 12:44:39 -339.929194 0.0540 BFGS: 97 12:44:40 -339.929724 0.0530 BFGS: 98 12:44:40 -339.930101 0.0448 BFGS: 99 12:44:40 -339.930335 0.0329 BFGS: 100 12:44:40 -339.930703 0.0150 BFGS: 101 12:44:40 -339.930880 0.0153 BFGS: 102 12:44:40 -339.931013 0.0173 BFGS: 103 12:44:40 -339.931131 0.0190 BFGS: 104 12:44:40 -339.931247 0.0216 BFGS: 105 12:44:40 -339.931327 0.0228 BFGS: 106 12:44:40 -339.931396 0.0230 BFGS: 107 12:44:40 -339.931508 0.0227 BFGS: 108 12:44:40 -339.931751 0.0221 BFGS: 109 12:44:40 -339.932268 0.0213 BFGS: 110 12:44:40 -339.933252 0.0288 BFGS: 111 12:44:40 -339.934484 0.0413 BFGS: 112 12:44:40 -339.935929 0.0507 BFGS: 113 12:44:40 -339.937484 0.0570 BFGS: 114 12:44:40 -339.939079 0.0612 BFGS: 115 12:44:40 -339.940682 0.0640 BFGS: 116 12:44:40 -339.942283 0.0658 BFGS: 117 12:44:40 -339.943876 0.0671 BFGS: 118 12:44:40 -339.945460 0.0680 BFGS: 119 12:44:40 -339.947033 0.0686 BFGS: 120 12:44:40 -339.948594 0.0690 BFGS: 121 12:44:40 -339.950142 0.0693 BFGS: 122 12:44:40 -339.951678 0.0695 BFGS: 123 12:44:40 -339.953201 0.0697 BFGS: 124 12:44:40 -339.954712 0.0698 BFGS: 125 12:44:41 -339.956211 0.0700 BFGS: 126 12:44:41 -339.957699 0.0708 BFGS: 127 12:44:41 -339.959178 0.0717 BFGS: 128 12:44:41 -339.960836 0.0726 BFGS: 129 12:44:41 -339.962258 0.0729 BFGS: 130 12:44:41 -339.963788 0.0733 BFGS: 131 12:44:41 -339.965272 0.0732 BFGS: 132 12:44:41 -339.966934 0.0737 BFGS: 133 12:44:41 -339.968580 0.0741 BFGS: 134 12:44:41 -339.970332 0.0749 BFGS: 135 12:44:41 -339.972134 0.0728 BFGS: 136 12:44:41 -339.973982 0.0697 BFGS: 137 12:44:41 -339.975736 0.0694 BFGS: 138 12:44:41 -339.977535 0.0679 BFGS: 139 12:44:41 -339.979337 0.0674 BFGS: 140 12:44:41 -339.981207 0.0654 BFGS: 141 12:44:41 -339.982958 0.0686 BFGS: 142 12:44:41 -339.984832 0.0689 BFGS: 143 12:44:41 -339.986877 0.0667 BFGS: 144 12:44:41 -339.988925 0.0655 BFGS: 145 12:44:41 -339.991071 0.0635 BFGS: 146 12:44:41 -339.993276 0.0619 BFGS: 147 12:44:41 -339.995580 0.0599 BFGS: 148 12:44:41 -339.997979 0.0580 BFGS: 149 12:44:41 -340.000498 0.0559 BFGS: 150 12:44:41 -340.003150 0.0538 BFGS: 151 12:44:41 -340.005958 0.0515 BFGS: 152 12:44:41 -340.008945 0.0492 BFGS: 153 12:44:41 -340.012139 0.0469 BFGS: 154 12:44:41 -340.015572 0.0445 BFGS: 155 12:44:41 -340.019282 0.0421 BFGS: 156 12:44:41 -340.023314 0.0398 BFGS: 157 12:44:41 -340.027717 0.0375 BFGS: 158 12:44:41 -340.032557 0.0355 BFGS: 159 12:44:41 -340.037917 0.0336 BFGS: 160 12:44:41 -340.043916 0.0363 BFGS: 161 12:44:41 -340.050726 0.0408 BFGS: 162 12:44:41 -340.058604 0.0460 BFGS: 163 12:44:42 -340.067953 0.0522 BFGS: 164 12:44:42 -340.079418 0.0595 BFGS: 165 12:44:42 -340.094077 0.0682 BFGS: 166 12:44:42 -340.113691 0.0788 BFGS: 167 12:44:42 -340.138771 0.0894 BFGS: 168 12:44:42 -340.164837 0.1007 BFGS: 169 12:44:42 -340.198803 0.1148 BFGS: 170 12:44:42 -340.239438 0.1304 BFGS: 171 12:44:42 -340.286069 0.1466 BFGS: 172 12:44:42 -340.339141 0.1630 BFGS: 173 12:44:42 -340.395797 0.1784 BFGS: 174 12:44:42 -340.451715 0.1913 BFGS: 175 12:44:42 -340.500160 0.2001 BFGS: 176 12:44:42 -340.531453 0.2052 BFGS: 177 12:44:42 -340.562740 0.2102 BFGS: 178 12:44:42 -340.593391 0.2145 BFGS: 179 12:44:42 -340.623410 0.2183 BFGS: 180 12:44:42 -340.652765 0.2218 BFGS: 181 12:44:42 -340.681477 0.2248 BFGS: 182 12:44:42 -340.709557 0.2276 BFGS: 183 12:44:42 -340.737012 0.2301 BFGS: 184 12:44:42 -340.763841 0.2325 BFGS: 185 12:44:42 -340.790188 0.2347 BFGS: 186 12:44:42 -340.818128 0.2370 BFGS: 187 12:44:42 -340.850189 0.2394 BFGS: 188 12:44:42 -340.888669 0.2417 BFGS: 189 12:44:42 -340.936267 0.2438 BFGS: 190 12:44:42 -340.995908 0.2459 BFGS: 191 12:44:42 -341.070005 0.2587 BFGS: 192 12:44:42 -341.160391 0.2877 BFGS: 193 12:44:42 -341.267306 0.3096 BFGS: 194 12:44:42 -341.387648 0.3181 BFGS: 195 12:44:42 -341.513685 0.3084 BFGS: 196 12:44:43 -341.633968 0.2803 BFGS: 197 12:44:43 -341.739624 0.2732 BFGS: 198 12:44:43 -341.828002 0.2613 BFGS: 199 12:44:43 -341.896752 0.2477 BFGS: 200 12:44:43 -341.950676 0.2359 BFGS: 201 12:44:43 -341.995266 0.2301 BFGS: 202 12:44:43 -342.033759 0.2244 BFGS: 203 12:44:43 -342.068193 0.2189 BFGS: 204 12:44:43 -342.099950 0.2135 BFGS: 205 12:44:43 -342.130020 0.2082 BFGS: 206 12:44:43 -342.159107 0.2028 BFGS: 207 12:44:43 -342.187677 0.1974 BFGS: 208 12:44:43 -342.215974 0.1919 BFGS: 209 12:44:43 -342.244070 0.1863 BFGS: 210 12:44:43 -342.271941 0.1805 BFGS: 211 12:44:43 -342.299372 0.1746 BFGS: 212 12:44:43 -342.326165 0.1687 BFGS: 213 12:44:43 -342.352322 0.1629 BFGS: 214 12:44:43 -342.377835 0.1570 BFGS: 215 12:44:43 -342.402692 0.1511 BFGS: 216 12:44:43 -342.426874 0.1460 BFGS: 217 12:44:43 -342.450363 0.1425 BFGS: 218 12:44:43 -342.473135 0.1389 BFGS: 219 12:44:43 -342.495168 0.1353 BFGS: 220 12:44:43 -342.516436 0.1316 BFGS: 221 12:44:43 -342.536916 0.1279 BFGS: 222 12:44:43 -342.556581 0.1242 BFGS: 223 12:44:43 -342.575407 0.1205 BFGS: 224 12:44:43 -342.593369 0.1168 BFGS: 225 12:44:43 -342.610445 0.1132 BFGS: 226 12:44:43 -342.626611 0.1095 BFGS: 227 12:44:43 -342.641846 0.1059 BFGS: 228 12:44:43 -342.656129 0.1023 BFGS: 229 12:44:43 -342.669442 0.0988 BFGS: 230 12:44:43 -342.681768 0.0953 BFGS: 231 12:44:44 -342.693093 0.0919 BFGS: 232 12:44:44 -342.703406 0.0886 BFGS: 233 12:44:44 -342.712696 0.0854 BFGS: 234 12:44:44 -342.720958 0.0822 BFGS: 235 12:44:44 -342.728193 0.0792 BFGS: 236 12:44:44 -342.734404 0.0764 BFGS: 237 12:44:44 -342.739606 0.0737 BFGS: 238 12:44:44 -342.743823 0.0711 BFGS: 239 12:44:44 -342.747105 0.0688 BFGS: 240 12:44:44 -342.749541 0.0667 BFGS: 241 12:44:44 -342.751325 0.0647 BFGS: 242 12:44:44 -342.752851 0.0626 BFGS: 243 12:44:44 -342.754852 0.0597 BFGS: 244 12:44:44 -342.758547 0.0593 BFGS: 245 12:44:44 -342.761172 0.0608 BFGS: 246 12:44:45 -342.763457 0.0589 BFGS: 247 12:44:45 -342.765455 0.0537 BFGS: 248 12:44:45 -342.767242 0.0489 BFGS: 249 12:44:45 -342.769104 0.0513 BFGS: 250 12:44:45 -342.771370 0.0478 BFGS: 251 12:44:45 -342.776053 0.0512 BFGS: 252 12:44:45 -342.780366 0.0618 BFGS: 253 12:44:45 -342.783925 0.0636 BFGS: 254 12:44:45 -342.787245 0.0614 BFGS: 255 12:44:45 -342.790489 0.0568 BFGS: 256 12:44:45 -342.793525 0.0550 BFGS: 257 12:44:45 -342.796356 0.0582 BFGS: 258 12:44:45 -342.799023 0.0581 BFGS: 259 12:44:45 -342.801533 0.0545 BFGS: 260 12:44:45 -342.803849 0.0462 BFGS: 261 12:44:45 -342.805878 0.0312 BFGS: 262 12:44:45 -342.807140 0.0233 BFGS: 263 12:44:45 -342.807749 0.0226 BFGS: 264 12:44:45 -342.808101 0.0153 BFGS: 265 12:44:45 -342.808214 0.0106 BFGS: 266 12:44:45 -342.808358 0.0083 BFGS: 267 12:44:45 -342.808531 0.0107 BFGS: 268 12:44:45 -342.808719 0.0116 BFGS: 269 12:44:45 -342.808893 0.0133 BFGS: 270 12:44:45 -342.809097 0.0140 BFGS: 271 12:44:45 -342.809344 0.0168 BFGS: 272 12:44:45 -342.809628 0.0193 BFGS: 273 12:44:45 -342.809941 0.0213 BFGS: 274 12:44:46 -342.810277 0.0229 BFGS: 275 12:44:46 -342.810631 0.0242 BFGS: 276 12:44:46 -342.810999 0.0251 BFGS: 277 12:44:46 -342.811377 0.0259 BFGS: 278 12:44:46 -342.811762 0.0264 BFGS: 279 12:44:46 -342.812153 0.0268 BFGS: 280 12:44:46 -342.812547 0.0270 BFGS: 281 12:44:46 -342.812942 0.0271 BFGS: 282 12:44:46 -342.813336 0.0270 BFGS: 283 12:44:46 -342.813729 0.0268 BFGS: 284 12:44:46 -342.814118 0.0265 BFGS: 285 12:44:46 -342.814502 0.0262 BFGS: 286 12:44:46 -342.814881 0.0257 BFGS: 287 12:44:46 -342.815253 0.0252 BFGS: 288 12:44:46 -342.815618 0.0246 BFGS: 289 12:44:46 -342.815974 0.0240 BFGS: 290 12:44:46 -342.816321 0.0233 BFGS: 291 12:44:46 -342.816658 0.0226 BFGS: 292 12:44:46 -342.816985 0.0218 BFGS: 293 12:44:46 -342.817301 0.0210 BFGS: 294 12:44:46 -342.817606 0.0202 BFGS: 295 12:44:46 -342.817898 0.0193 BFGS: 296 12:44:46 -342.818179 0.0185 BFGS: 297 12:44:46 -342.818447 0.0175 BFGS: 298 12:44:46 -342.818702 0.0166 BFGS: 299 12:44:46 -342.818943 0.0157 BFGS: 300 12:44:46 -342.819172 0.0147 BFGS: 301 12:44:46 -342.819386 0.0137 BFGS: 302 12:44:46 -342.819587 0.0127 BFGS: 303 12:44:46 -342.819773 0.0117 BFGS: 304 12:44:46 -342.819946 0.0107 BFGS: 305 12:44:46 -342.820103 0.0097 BFGS: 306 12:44:46 -342.820246 0.0086 BFGS: 307 12:44:46 -342.820374 0.0076 BFGS: 308 12:44:46 -342.820487 0.0066 BFGS: 309 12:44:46 -342.820585 0.0055 BFGS: 310 12:44:46 -342.820667 0.0045 BFGS: 311 12:44:46 -342.820735 0.0035 BFGS: 312 12:44:46 -342.820786 0.0025 BFGS: 313 12:44:46 -342.820822 0.0015 BFGS: 314 12:44:46 -342.820843 0.0005 BFGS: 315 12:44:46 -342.820847 0.0002 BFGS: 316 12:44:46 -342.820847 0.0002 BFGS: 317 12:44:47 -342.820847 0.0001 BFGS: 318 12:44:47 -342.820847 0.0001 BFGS: 319 12:44:47 -342.820847 0.0000 BFGS: 320 12:44:47 -342.820847 0.0000 BFGS: 321 12:44:47 -342.820847 0.0000 BFGS: 322 12:44:47 -342.820847 0.0000 BFGS: 323 12:44:47 -342.820847 0.0000 BFGS: 324 12:44:47 -342.820847 0.0000 BFGS: 325 12:44:47 -342.820847 0.0000 BFGS: 326 12:44:47 -342.820847 0.0000 BFGS: 327 12:44:47 -342.820847 0.0000 BFGS: 328 12:44:47 -342.820847 0.0000 BFGS: 329 12:44:47 -342.820847 0.0000 BFGS: 330 12:44:47 -342.820847 0.0000 BFGS: 331 12:44:47 -342.820847 0.0000 BFGS: 332 12:44:47 -342.820847 0.0000 Minimization converged after 332 steps. Maximum force component: 4.933323419914482e-09 eV/Angstrom Maximum stress component: 4.967640060498852e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', '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 = [[8.43320472e-01 4.21660236e-01 2.50000000e-01] [5.78339764e-01 4.21660236e-01 2.50000000e-01] [5.78339764e-01 1.56679528e-01 2.50000000e-01] [1.56679528e-01 5.78339764e-01 7.50000000e-01] [4.21660236e-01 5.78339764e-01 7.50000000e-01] [4.21660236e-01 8.43320472e-01 7.50000000e-01] [1.90219172e-01 9.51095860e-02 5.48801900e-02] [9.04890414e-01 9.51095860e-02 5.48801900e-02] [9.04890414e-01 8.09780828e-01 5.48801900e-02] [8.09780828e-01 9.04890414e-01 5.54880190e-01] [9.51095860e-02 9.04890414e-01 5.54880190e-01] [9.51095860e-02 1.90219172e-01 5.54880190e-01] [8.09780828e-01 9.04890414e-01 9.45119810e-01] [9.51095860e-02 9.04890414e-01 9.45119810e-01] [9.51095860e-02 1.90219172e-01 9.45119810e-01] [1.90219172e-01 9.51095860e-02 4.45119810e-01] [9.04890414e-01 9.51095860e-02 4.45119810e-01] [9.04890414e-01 8.09780828e-01 4.45119810e-01] [2.39529234e-01 7.60470766e-01 8.53956194e-01] [2.39529234e-01 4.79058468e-01 8.53956194e-01] [5.20941532e-01 7.60470766e-01 8.53956194e-01] [7.60470766e-01 2.39529234e-01 3.53956194e-01] [7.60470766e-01 5.20941532e-01 3.53956194e-01] [4.79058468e-01 2.39529234e-01 3.53956194e-01] [7.60470766e-01 2.39529234e-01 1.46043806e-01] [7.60470766e-01 5.20941532e-01 1.46043806e-01] [4.79058468e-01 2.39529234e-01 1.46043806e-01] [2.39529234e-01 7.60470766e-01 6.46043806e-01] [2.39529234e-01 4.79058468e-01 6.46043806e-01] [5.20941532e-01 7.60470766e-01 6.46043806e-01] [2.05250806e-16 2.19987151e-16 8.67181888e-01] [2.05250806e-16 2.19987151e-16 3.67181888e-01] [2.05250806e-16 2.19987151e-16 1.32818112e-01] [2.05250806e-16 2.19987151e-16 6.32818112e-01] [3.33333333e-01 6.66666667e-01 5.67244150e-01] [6.66666667e-01 3.33333333e-01 6.72441498e-02] [6.66666667e-01 3.33333333e-01 4.32755850e-01] [3.33333333e-01 6.66666667e-01 9.32755850e-01] [8.25464972e-01 1.74535028e-01 2.50000000e-01] [8.25464972e-01 6.50929944e-01 2.50000000e-01] [3.49070056e-01 1.74535028e-01 2.50000000e-01] [1.74535028e-01 8.25464972e-01 7.50000000e-01] [1.74535028e-01 3.49070056e-01 7.50000000e-01] [6.50929944e-01 8.25464972e-01 7.50000000e-01] [3.07725577e-01 1.53862788e-01 9.55911347e-01] [8.46137212e-01 1.53862788e-01 9.55911347e-01] [8.46137212e-01 6.92274423e-01 9.55911347e-01] [6.92274423e-01 8.46137212e-01 4.55911347e-01] [1.53862788e-01 8.46137212e-01 4.55911347e-01] [1.53862788e-01 3.07725577e-01 4.55911347e-01] [6.92274423e-01 8.46137212e-01 4.40886532e-02] [1.53862788e-01 8.46137212e-01 4.40886532e-02] [1.53862788e-01 3.07725577e-01 4.40886532e-02] [3.07725577e-01 1.53862788e-01 5.44088653e-01] [8.46137212e-01 1.53862788e-01 5.44088653e-01] [8.46137212e-01 6.92274423e-01 5.44088653e-01] [2.43436712e-02 5.12171836e-01 8.45224961e-01] [4.87828164e-01 5.12171836e-01 8.45224961e-01] [4.87828164e-01 9.75656329e-01 8.45224961e-01] [9.75656329e-01 4.87828164e-01 3.45224961e-01] [5.12171836e-01 4.87828164e-01 3.45224961e-01] [5.12171836e-01 2.43436712e-02 3.45224961e-01] [9.75656329e-01 4.87828164e-01 1.54775039e-01] [5.12171836e-01 4.87828164e-01 1.54775039e-01] [5.12171836e-01 2.43436712e-02 1.54775039e-01] [2.43436712e-02 5.12171836e-01 6.54775039e-01] [4.87828164e-01 5.12171836e-01 6.54775039e-01] [4.87828164e-01 9.75656329e-01 6.54775039e-01]] cellpar = Cell([[10.231659141883911, 1.8735864720858528e-11, -5.2389860783537626e-36], [-5.115829570958172, 8.860876739725413, -9.905801984641274e-36], [-2.5444581122632282e-36, -3.406019490744014e-35, 21.783305846763582]]) forces = [[ 4.02114921e-09 2.79885362e-09 -7.15999932e-31] [-4.43445294e-09 2.08299056e-09 1.43199986e-30] [ 4.13303726e-10 -4.88184418e-09 7.15999932e-31] [-4.02114921e-09 -2.79885362e-09 7.15999932e-31] [ 4.43445294e-09 -2.08299056e-09 -1.43199986e-30] [-4.13303726e-10 4.88184418e-09 -7.15999932e-31] [-2.02575266e-09 4.21396833e-10 1.33413423e-09] [ 6.47935966e-10 -1.96505168e-09 1.33413423e-09] [ 1.37781669e-09 1.54365485e-09 1.33413423e-09] [ 2.02575266e-09 -4.21396833e-10 1.33413423e-09] [-6.47935966e-10 1.96505168e-09 1.33413423e-09] [-1.37781669e-09 -1.54365485e-09 1.33413423e-09] [ 2.02575266e-09 -4.21396833e-10 -1.33413423e-09] [-6.47935966e-10 1.96505168e-09 -1.33413423e-09] [-1.37781669e-09 -1.54365485e-09 -1.33413423e-09] [-2.02575266e-09 4.21396833e-10 -1.33413423e-09] [ 6.47935966e-10 -1.96505168e-09 -1.33413423e-09] [ 1.37781669e-09 1.54365485e-09 -1.33413423e-09] [ 2.99494024e-09 -9.04775992e-10 2.56804220e-09] [-7.13911128e-10 3.04608233e-09 2.56804220e-09] [-2.28102912e-09 -2.14130634e-09 2.56804220e-09] [-2.99494024e-09 9.04775992e-10 2.56804220e-09] [ 7.13911128e-10 -3.04608233e-09 2.56804220e-09] [ 2.28102912e-09 2.14130634e-09 2.56804220e-09] [-2.99494024e-09 9.04775992e-10 -2.56804220e-09] [ 7.13911128e-10 -3.04608233e-09 -2.56804220e-09] [ 2.28102912e-09 2.14130634e-09 -2.56804220e-09] [ 2.99494024e-09 -9.04775992e-10 -2.56804220e-09] [-7.13911128e-10 3.04608233e-09 -2.56804220e-09] [-2.28102912e-09 -2.14130634e-09 -2.56804220e-09] [ 4.70829094e-30 -2.32999975e-30 4.93332342e-09] [-5.38090393e-30 4.65999950e-30 4.93332342e-09] [-4.03567795e-30 2.32999975e-30 -4.93332342e-09] [ 6.05351692e-30 -2.32999975e-30 -4.93332342e-09] [ 3.36306496e-31 1.16499987e-30 3.54049153e-09] [-1.34522598e-30 1.16499987e-30 3.54049153e-09] [-6.72612991e-31 -1.22613005e-42 -3.54049153e-09] [-4.72931009e-31 -8.60479227e-43 -3.54049153e-09] [-1.77284172e-09 -2.39562275e-10 -2.40531227e-30] [ 1.09388788e-09 -1.41554483e-09 -1.26978113e-30] [ 6.78953843e-10 1.65510710e-09 1.61379672e-30] [ 1.77284172e-09 2.39562275e-10 -1.24639354e-45] [-1.09388788e-09 1.41554483e-09 -1.44083297e-45] [-6.78953843e-10 -1.65510710e-09 2.68722651e-45] [ 1.11620173e-09 -3.99720067e-10 1.13587100e-09] [-2.11933133e-10 1.16651909e-09 1.13587100e-09] [-9.04268598e-10 -7.66799021e-10 1.13587100e-09] [-1.11620173e-09 3.99720067e-10 1.13587100e-09] [ 2.11933133e-10 -1.16651909e-09 1.13587100e-09] [ 9.04268598e-10 7.66799021e-10 1.13587100e-09] [-1.11620173e-09 3.99720067e-10 -1.13587100e-09] [ 2.11933133e-10 -1.16651909e-09 -1.13587100e-09] [ 9.04268598e-10 7.66799021e-10 -1.13587100e-09] [ 1.11620173e-09 -3.99720067e-10 -1.13587100e-09] [-2.11933133e-10 1.16651909e-09 -1.13587100e-09] [-9.04268598e-10 -7.66799021e-10 -1.13587100e-09] [ 1.14552623e-09 -3.21771935e-10 -1.65541427e-09] [-2.94100444e-10 1.15294078e-09 -1.65541427e-09] [-8.51425784e-10 -8.31168847e-10 -1.65541427e-09] [-1.14552623e-09 3.21771935e-10 -1.65541427e-09] [ 2.94100444e-10 -1.15294078e-09 -1.65541427e-09] [ 8.51425784e-10 8.31168847e-10 -1.65541427e-09] [-1.14552623e-09 3.21771935e-10 1.65541427e-09] [ 2.94100444e-10 -1.15294078e-09 1.65541427e-09] [ 8.51425784e-10 8.31168847e-10 1.65541427e-09] [ 1.14552623e-09 -3.21771935e-10 1.65541427e-09] [-2.94100444e-10 1.15294078e-09 1.65541427e-09] [-8.51425784e-10 -8.31168847e-10 1.65541427e-09]] stress = [ 2.16517269e-11 2.16517269e-11 4.96764006e-11 -5.58763499e-35 -2.30430183e-35 -2.20943172e-26] energy per atom = -5.0414830491608615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A15B19_hP68_176_h2i_efh2i, while relaxed is A15B19_hP68_194_h2k_efh2k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.