element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 09:46:01 133.822741 23.380044 BFGS: 1 09:46:01 109.223006 24.846433 BFGS: 2 09:46:01 90.055607 26.223708 BFGS: 3 09:46:01 72.207121 25.876628 BFGS: 4 09:46:01 53.781453 25.010076 BFGS: 5 09:46:02 34.459379 24.496314 BFGS: 6 09:46:02 15.212297 24.070759 BFGS: 7 09:46:02 -4.411216 23.736322 BFGS: 8 09:46:02 -23.065792 21.190382 BFGS: 9 09:46:02 -38.547504 21.186266 BFGS: 10 09:46:02 -52.824167 18.403940 BFGS: 11 09:46:02 -66.408853 13.474597 BFGS: 12 09:46:02 -74.399160 10.463226 BFGS: 13 09:46:02 -78.838620 8.301231 BFGS: 14 09:46:02 -81.404167 6.820806 BFGS: 15 09:46:03 -83.097781 5.713067 BFGS: 16 09:46:03 -84.297072 4.816912 BFGS: 17 09:46:03 -85.236875 4.161546 BFGS: 18 09:46:03 -86.017181 3.691866 BFGS: 19 09:46:03 -86.719456 3.345861 BFGS: 20 09:46:03 -87.380363 3.041613 BFGS: 21 09:46:03 -88.012262 2.764231 BFGS: 22 09:46:03 -88.619824 2.510298 BFGS: 23 09:46:03 -89.205045 2.278521 BFGS: 24 09:46:03 -89.766964 2.069387 BFGS: 25 09:46:03 -90.306447 1.894937 BFGS: 26 09:46:03 -90.831572 1.824522 BFGS: 27 09:46:04 -91.349838 1.844450 BFGS: 28 09:46:04 -91.860478 1.891963 BFGS: 29 09:46:04 -92.354302 1.859600 BFGS: 30 09:46:04 -92.836891 1.849393 BFGS: 31 09:46:05 -93.309502 1.851092 BFGS: 32 09:46:05 -93.774289 1.847177 BFGS: 33 09:46:05 -94.232241 1.829201 BFGS: 34 09:46:06 -94.683061 1.801204 BFGS: 35 09:46:06 -95.124649 1.761182 BFGS: 36 09:46:06 -95.555256 1.707444 BFGS: 37 09:46:07 -95.964027 1.635231 BFGS: 38 09:46:07 -96.349289 1.588052 BFGS: 39 09:46:07 -96.721625 1.477219 BFGS: 40 09:46:07 -97.084503 1.315752 BFGS: 41 09:46:07 -97.421436 1.154649 BFGS: 42 09:46:08 -97.721239 1.072182 BFGS: 43 09:46:08 -97.998580 1.058066 BFGS: 44 09:46:08 -98.242630 1.004343 BFGS: 45 09:46:08 -98.504620 0.956962 BFGS: 46 09:46:08 -98.783332 0.932198 BFGS: 47 09:46:08 -99.059902 0.938626 BFGS: 48 09:46:08 -99.320067 0.975447 BFGS: 49 09:46:08 -99.540708 1.036411 BFGS: 50 09:46:08 -99.688806 1.103623 BFGS: 51 09:46:08 -99.756725 1.133294 BFGS: 52 09:46:08 -99.802858 1.133777 BFGS: 53 09:46:08 -99.956706 1.082938 BFGS: 54 09:46:08 -100.139674 0.992745 BFGS: 55 09:46:08 -100.300657 0.957546 BFGS: 56 09:46:08 -100.393234 0.959129 BFGS: 57 09:46:08 -100.520128 0.972013 BFGS: 58 09:46:08 -100.649944 0.974294 BFGS: 59 09:46:08 -100.777636 0.969864 BFGS: 60 09:46:08 -100.907441 0.959458 BFGS: 61 09:46:09 -101.041505 0.934533 BFGS: 62 09:46:09 -101.181537 0.888323 BFGS: 63 09:46:09 -101.325998 0.821951 BFGS: 64 09:46:09 -101.471934 0.736370 BFGS: 65 09:46:09 -101.617428 0.768062 BFGS: 66 09:46:09 -101.758762 0.795674 BFGS: 67 09:46:09 -101.895335 0.839626 BFGS: 68 09:46:09 -102.025480 0.889017 BFGS: 69 09:46:09 -102.149095 0.934823 BFGS: 70 09:46:09 -102.265210 0.981771 BFGS: 71 09:46:09 -102.378981 1.032433 BFGS: 72 09:46:09 -102.492715 1.093145 BFGS: 73 09:46:09 -102.594801 1.139563 BFGS: 74 09:46:09 -102.696799 1.177271 BFGS: 75 09:46:09 -102.799663 1.209158 BFGS: 76 09:46:09 -102.903976 1.238535 BFGS: 77 09:46:09 -103.009924 1.265851 BFGS: 78 09:46:09 -103.117889 1.291696 BFGS: 79 09:46:09 -103.227778 1.316565 BFGS: 80 09:46:09 -103.339383 1.340804 BFGS: 81 09:46:09 -103.452407 1.364504 BFGS: 82 09:46:10 -103.566567 1.387310 BFGS: 83 09:46:10 -103.681206 1.406300 BFGS: 84 09:46:10 -103.796148 1.420796 BFGS: 85 09:46:10 -103.911501 1.431487 BFGS: 86 09:46:10 -104.026581 1.437858 BFGS: 87 09:46:10 -104.141234 1.440330 BFGS: 88 09:46:10 -104.254644 1.438707 BFGS: 89 09:46:10 -104.366642 1.433553 BFGS: 90 09:46:10 -104.476371 1.426362 BFGS: 91 09:46:10 -104.583797 1.417239 BFGS: 92 09:46:10 -104.688000 1.405882 BFGS: 93 09:46:10 -104.789294 1.394311 BFGS: 94 09:46:10 -104.886664 1.381792 BFGS: 95 09:46:10 -104.980835 1.368838 BFGS: 96 09:46:10 -105.071770 1.354601 BFGS: 97 09:46:10 -105.161489 1.343804 BFGS: 98 09:46:10 -105.246846 1.333646 BFGS: 99 09:46:10 -105.331276 1.327675 BFGS: 100 09:46:10 -105.412859 1.323196 BFGS: 101 09:46:10 -105.493419 1.321975 BFGS: 102 09:46:11 -105.572217 1.322196 BFGS: 103 09:46:11 -105.650621 1.332132 BFGS: 104 09:46:11 -105.733779 1.345920 BFGS: 105 09:46:11 -105.807731 1.353739 BFGS: 106 09:46:11 -105.878152 1.356659 BFGS: 107 09:46:11 -105.957947 1.369214 BFGS: 108 09:46:11 -106.036426 1.378742 BFGS: 109 09:46:11 -106.114152 1.385765 BFGS: 110 09:46:11 -106.191446 1.390350 BFGS: 111 09:46:11 -106.268954 1.392123 BFGS: 112 09:46:11 -106.346813 1.392831 BFGS: 113 09:46:11 -106.424687 1.392125 BFGS: 114 09:46:11 -106.502537 1.393014 BFGS: 115 09:46:11 -106.580663 1.394001 BFGS: 116 09:46:11 -106.659115 1.394338 BFGS: 117 09:46:11 -106.737790 1.393257 BFGS: 118 09:46:11 -106.816442 1.388076 BFGS: 119 09:46:11 -106.895086 1.378353 BFGS: 120 09:46:11 -106.973536 1.364259 BFGS: 121 09:46:11 -107.051490 1.345958 BFGS: 122 09:46:12 -107.128656 1.323849 BFGS: 123 09:46:12 -107.204839 1.300613 BFGS: 124 09:46:12 -107.279712 1.276720 BFGS: 125 09:46:12 -107.353189 1.266646 BFGS: 126 09:46:12 -107.425399 1.266187 BFGS: 127 09:46:12 -107.496309 1.265178 BFGS: 128 09:46:12 -107.565846 1.263701 BFGS: 129 09:46:12 -107.633937 1.261906 BFGS: 130 09:46:12 -107.700513 1.259911 BFGS: 131 09:46:12 -107.765532 1.257741 BFGS: 132 09:46:12 -107.828970 1.255421 BFGS: 133 09:46:12 -107.890826 1.252994 BFGS: 134 09:46:12 -107.951127 1.250509 BFGS: 135 09:46:12 -108.009909 1.248012 BFGS: 136 09:46:12 -108.067199 1.248024 BFGS: 137 09:46:12 -108.123019 1.257651 BFGS: 138 09:46:13 -108.177433 1.266211 BFGS: 139 09:46:13 -108.230936 1.274124 BFGS: 140 09:46:13 -108.283586 1.282440 BFGS: 141 09:46:13 -108.335180 1.291008 BFGS: 142 09:46:13 -108.385692 1.299734 BFGS: 143 09:46:13 -108.435157 1.308555 BFGS: 144 09:46:13 -108.483638 1.317454 BFGS: 145 09:46:13 -108.531222 1.326418 BFGS: 146 09:46:14 -108.578020 1.335413 BFGS: 147 09:46:14 -108.624154 1.344399 BFGS: 148 09:46:14 -108.669764 1.353337 BFGS: 149 09:46:14 -108.715003 1.362194 BFGS: 150 09:46:14 -108.760051 1.370984 BFGS: 151 09:46:14 -108.805094 1.379673 BFGS: 152 09:46:14 -108.850334 1.388174 BFGS: 153 09:46:14 -108.896007 1.396441 BFGS: 154 09:46:14 -108.942384 1.404446 BFGS: 155 09:46:14 -108.989675 1.412114 BFGS: 156 09:46:14 -109.038162 1.419338 BFGS: 157 09:46:14 -109.088150 1.425457 BFGS: 158 09:46:14 -109.140144 1.427646 BFGS: 159 09:46:14 -109.193062 1.429379 BFGS: 160 09:46:14 -109.247079 1.430593 BFGS: 161 09:46:14 -109.302511 1.431259 BFGS: 162 09:46:15 -109.359685 1.431364 BFGS: 163 09:46:15 -109.418977 1.430922 BFGS: 164 09:46:15 -109.480790 1.429953 BFGS: 165 09:46:15 -109.545560 1.428501 BFGS: 166 09:46:15 -109.613832 1.426639 BFGS: 167 09:46:15 -109.686279 1.424445 BFGS: 168 09:46:15 -109.763745 1.422033 BFGS: 169 09:46:15 -109.844589 1.419743 BFGS: 170 09:46:15 -109.924641 1.417703 BFGS: 171 09:46:16 -110.004411 1.415501 BFGS: 172 09:46:16 -110.084204 1.413131 BFGS: 173 09:46:16 -110.164119 1.410652 BFGS: 174 09:46:16 -110.244152 1.408202 BFGS: 175 09:46:16 -110.324122 1.405681 BFGS: 176 09:46:17 -110.403830 1.403457 BFGS: 177 09:46:17 -110.483292 1.411850 BFGS: 178 09:46:17 -110.562529 1.420430 BFGS: 179 09:46:17 -110.641555 1.426061 BFGS: 180 09:46:17 -110.720585 1.427453 BFGS: 181 09:46:17 -110.800026 1.423366 BFGS: 182 09:46:18 -110.879955 1.412783 BFGS: 183 09:46:18 -110.958139 1.388564 BFGS: 184 09:46:18 -111.028022 1.364724 BFGS: 185 09:46:18 -111.097165 1.354940 BFGS: 186 09:46:18 -111.170362 1.345712 BFGS: 187 09:46:18 -111.251824 1.337464 BFGS: 188 09:46:18 -111.346501 1.330328 BFGS: 189 09:46:19 -111.444835 1.325189 BFGS: 190 09:46:19 -111.542505 1.322544 BFGS: 191 09:46:19 -111.639064 1.322857 BFGS: 192 09:46:19 -111.733889 1.325756 BFGS: 193 09:46:19 -111.826474 1.329855 BFGS: 194 09:46:19 -111.916624 1.334507 BFGS: 195 09:46:19 -112.003937 1.339368 BFGS: 196 09:46:20 -112.088210 1.344056 BFGS: 197 09:46:20 -112.169451 1.348166 BFGS: 198 09:46:20 -112.247724 1.351640 BFGS: 199 09:46:20 -112.323160 1.354397 BFGS: 200 09:46:20 -112.395842 1.356379 BFGS: 201 09:46:20 -112.465891 1.357596 BFGS: 202 09:46:20 -112.533439 1.358109 BFGS: 203 09:46:21 -112.598556 1.358117 BFGS: 204 09:46:21 -112.661119 1.357599 BFGS: 205 09:46:21 -112.720753 1.356193 BFGS: 206 09:46:21 -112.777243 1.354091 BFGS: 207 09:46:22 -112.830439 1.350752 BFGS: 208 09:46:22 -112.880541 1.346422 BFGS: 209 09:46:22 -112.927854 1.341126 BFGS: 210 09:46:22 -112.972626 1.334644 BFGS: 211 09:46:22 -113.015044 1.326955 BFGS: 212 09:46:22 -113.055231 1.317934 BFGS: 213 09:46:22 -113.093305 1.307719 BFGS: 214 09:46:22 -113.129376 1.296346 BFGS: 215 09:46:22 -113.163575 1.283884 BFGS: 216 09:46:22 -113.196042 1.270409 BFGS: 217 09:46:22 -113.226926 1.255921 BFGS: 218 09:46:23 -113.256398 1.240421 BFGS: 219 09:46:23 -113.284638 1.223911 BFGS: 220 09:46:23 -113.311821 1.206366 BFGS: 221 09:46:23 -113.338115 1.187705 BFGS: 222 09:46:23 -113.363682 1.167772 BFGS: 223 09:46:23 -113.388694 1.146546 BFGS: 224 09:46:23 -113.413298 1.123999 BFGS: 225 09:46:23 -113.437632 1.100031 BFGS: 226 09:46:23 -113.461834 1.074585 BFGS: 227 09:46:23 -113.486021 1.047621 BFGS: 228 09:46:24 -113.510295 1.019083 BFGS: 229 09:46:24 -113.534748 0.988908 BFGS: 230 09:46:24 -113.559464 0.971894 BFGS: 231 09:46:24 -113.584543 0.955085 BFGS: 232 09:46:24 -113.610115 0.934632 BFGS: 233 09:46:24 -113.636304 0.910352 BFGS: 234 09:46:24 -113.663261 0.881939 BFGS: 235 09:46:24 -113.691176 0.848972 BFGS: 236 09:46:25 -113.720284 0.810834 BFGS: 237 09:46:25 -113.750892 0.766500 BFGS: 238 09:46:25 -113.783485 0.714796 BFGS: 239 09:46:25 -113.818807 0.696940 BFGS: 240 09:46:25 -113.858277 0.712596 BFGS: 241 09:46:25 -113.904622 0.725885 BFGS: 242 09:46:25 -113.960328 0.733749 BFGS: 243 09:46:25 -114.014131 0.731474 BFGS: 244 09:46:25 -114.071871 0.718804 BFGS: 245 09:46:25 -114.136101 0.692864 BFGS: 246 09:46:25 -114.207151 0.649313 BFGS: 247 09:46:25 -114.287193 0.667566 BFGS: 248 09:46:25 -114.386434 0.675864 BFGS: 249 09:46:25 -114.485690 0.644602 BFGS: 250 09:46:25 -114.547556 0.594636 BFGS: 251 09:46:26 -114.588359 0.555557 BFGS: 252 09:46:26 -114.624212 0.519804 BFGS: 253 09:46:26 -114.658197 0.484891 BFGS: 254 09:46:26 -114.691492 0.459844 BFGS: 255 09:46:26 -114.719908 0.462299 BFGS: 256 09:46:26 -114.745988 0.466945 BFGS: 257 09:46:26 -114.771112 0.472702 BFGS: 258 09:46:26 -114.795984 0.479062 BFGS: 259 09:46:26 -114.820997 0.485692 BFGS: 260 09:46:26 -114.846410 0.491975 BFGS: 261 09:46:26 -114.872328 0.496728 BFGS: 262 09:46:26 -114.898924 0.499965 BFGS: 263 09:46:26 -114.926425 0.501556 BFGS: 264 09:46:26 -114.955071 0.501867 BFGS: 265 09:46:26 -114.985173 0.509704 BFGS: 266 09:46:26 -115.017291 0.515155 BFGS: 267 09:46:27 -115.051969 0.517282 BFGS: 268 09:46:27 -115.089470 0.516313 BFGS: 269 09:46:27 -115.130114 0.511803 BFGS: 270 09:46:27 -115.174272 0.502777 BFGS: 271 09:46:27 -115.222462 0.490761 BFGS: 272 09:46:27 -115.275037 0.489600 BFGS: 273 09:46:27 -115.323543 0.487602 BFGS: 274 09:46:27 -115.367741 0.484944 BFGS: 275 09:46:27 -115.408154 0.481597 BFGS: 276 09:46:27 -115.445087 0.477035 BFGS: 277 09:46:27 -115.478817 0.470222 BFGS: 278 09:46:27 -115.509728 0.460986 BFGS: 279 09:46:27 -115.538353 0.449996 BFGS: 280 09:46:27 -115.564747 0.435612 BFGS: 281 09:46:27 -115.586744 0.418468 BFGS: 282 09:46:27 -115.602318 0.403573 BFGS: 283 09:46:28 -115.615109 0.388644 BFGS: 284 09:46:28 -115.626411 0.372811 BFGS: 285 09:46:28 -115.636692 0.355425 BFGS: 286 09:46:28 -115.646078 0.346853 BFGS: 287 09:46:28 -115.654528 0.343252 BFGS: 288 09:46:28 -115.661894 0.337428 BFGS: 289 09:46:28 -115.667930 0.329052 BFGS: 290 09:46:28 -115.672257 0.317107 BFGS: 291 09:46:28 -115.674300 0.311952 BFGS: 292 09:46:28 -115.679710 0.301875 BFGS: 293 09:46:28 -115.683146 0.301909 BFGS: 294 09:46:28 -115.686284 0.308422 BFGS: 295 09:46:29 -115.689604 0.322651 BFGS: 296 09:46:29 -115.692880 0.345253 BFGS: 297 09:46:29 -115.696172 0.370134 BFGS: 298 09:46:29 -115.700872 0.401120 BFGS: 299 09:46:29 -115.706594 0.426111 BFGS: 300 09:46:29 -115.714565 0.442489 BFGS: 301 09:46:29 -115.725665 0.445539 BFGS: 302 09:46:29 -115.735929 0.438662 BFGS: 303 09:46:29 -115.745637 0.429774 BFGS: 304 09:46:30 -115.755937 0.419769 BFGS: 305 09:46:30 -115.767032 0.408928 BFGS: 306 09:46:30 -115.778757 0.397294 BFGS: 307 09:46:30 -115.788931 0.386778 BFGS: 308 09:46:30 -115.797631 0.377041 BFGS: 309 09:46:30 -115.804871 0.367705 BFGS: 310 09:46:30 -115.810554 0.358566 BFGS: 311 09:46:30 -115.814549 0.349361 BFGS: 312 09:46:30 -115.816403 0.344839 BFGS: 313 09:46:30 -115.817956 0.343409 BFGS: 314 09:46:30 -115.819133 0.344589 BFGS: 315 09:46:30 -115.819729 0.346210 BFGS: 316 09:46:31 -115.820142 0.346230 BFGS: 317 09:46:31 -115.820445 0.344259 BFGS: 318 09:46:31 -115.820693 0.340918 BFGS: 319 09:46:31 -115.820846 0.338212 BFGS: 320 09:46:31 -115.820941 0.336807 BFGS: 321 09:46:31 -115.821006 0.336692 BFGS: 322 09:46:31 -115.821057 0.337617 BFGS: 323 09:46:31 -115.821091 0.339175 BFGS: 324 09:46:31 -115.821113 0.340785 BFGS: 325 09:46:31 -115.821127 0.341920 BFGS: 326 09:46:31 -115.821136 0.342687 BFGS: 327 09:46:31 -115.821143 0.343013 BFGS: 328 09:46:32 -115.821147 0.343028 BFGS: 329 09:46:32 -115.821149 0.342900 BFGS: 330 09:46:32 -115.821150 0.342756 BFGS: 331 09:46:32 -115.821150 0.342664 BFGS: 332 09:46:32 -115.821150 0.342592 BFGS: 333 09:46:32 -115.821150 0.342576 BFGS: 334 09:46:32 -115.821150 0.342575 BFGS: 335 09:46:32 -115.821150 0.342586 BFGS: 336 09:46:32 -115.821150 0.342606 BFGS: 337 09:46:32 -115.821150 0.342610 BFGS: 338 09:46:32 -115.821150 0.342624 BFGS: 339 09:46:32 -115.821150 0.342632 BFGS: 340 09:46:32 -115.821150 0.342653 BFGS: 341 09:46:33 -115.821151 0.342682 BFGS: 342 09:46:33 -115.821151 0.342732 BFGS: 343 09:46:33 -115.821151 0.342810 BFGS: 344 09:46:33 -115.821153 0.342937 BFGS: 345 09:46:33 -115.821157 0.343140 BFGS: 346 09:46:33 -115.821166 0.343464 BFGS: 347 09:46:33 -115.821192 0.343976 BFGS: 348 09:46:33 -115.821260 0.344771 BFGS: 349 09:46:33 -115.821438 0.345969 BFGS: 350 09:46:33 -115.821902 0.347629 BFGS: 351 09:46:33 -115.823129 0.349737 BFGS: 352 09:46:33 -115.826301 0.351477 BFGS: 353 09:46:33 -115.834493 0.349964 BFGS: 354 09:46:33 -115.854532 0.336789 BFGS: 355 09:46:34 -115.895569 0.292195 BFGS: 356 09:46:34 -115.963897 0.188322 BFGS: 357 09:46:34 -115.994665 0.142836 BFGS: 358 09:46:34 -116.017573 0.112898 BFGS: 359 09:46:34 -116.035822 0.086269 BFGS: 360 09:46:34 -116.049804 0.060880 BFGS: 361 09:46:34 -116.059570 0.037101 BFGS: 362 09:46:34 -116.064988 0.015233 BFGS: 363 09:46:34 -116.065975 0.006688 BFGS: 364 09:46:34 -116.066113 0.003656 BFGS: 365 09:46:34 -116.066158 0.001480 BFGS: 366 09:46:35 -116.066162 0.000478 BFGS: 367 09:46:35 -116.066163 0.000079 BFGS: 368 09:46:35 -116.066163 0.000023 BFGS: 369 09:46:35 -116.066163 0.000006 BFGS: 370 09:46:35 -116.066163 0.000003 BFGS: 371 09:46:35 -116.066163 0.000001 BFGS: 372 09:46:35 -116.066163 0.000000 BFGS: 373 09:46:35 -116.066163 0.000000 BFGS: 374 09:46:35 -116.066163 0.000000 BFGS: 375 09:46:35 -116.066163 0.000000 Minimization converged after 375 steps. Maximum force component: 6.374379986524848e-09 eV/Angstrom Maximum stress component: 3.4996949902354475e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.00000000e+00 6.25000000e-01 7.50000000e-01] [5.00000000e-01 3.75000000e-01 2.50000000e-01] [2.07047809e-11 1.25000000e-01 7.50000000e-01] [5.00000000e-01 8.75000000e-01 2.50000000e-01] [2.07048112e-11 3.75000000e-01 2.50000000e-01] [5.00000000e-01 6.25000000e-01 7.50000000e-01] [1.00000000e+00 8.75000000e-01 2.50000000e-01] [5.00000000e-01 1.25000000e-01 7.50000000e-01] [7.50000000e-01 8.75000000e-01 9.16666667e-01] [7.50000000e-01 1.25000000e-01 4.16666667e-01] [2.50000000e-01 3.75000000e-01 5.83333333e-01] [2.50000000e-01 6.25000000e-01 8.33333333e-02] [2.50000000e-01 1.25000000e-01 8.33333333e-02] [2.50000000e-01 8.75000000e-01 5.83333333e-01] [7.50000000e-01 6.25000000e-01 4.16666667e-01] [7.50000000e-01 3.75000000e-01 9.16666667e-01] [7.50000000e-01 6.25000000e-01 8.33333333e-02] [7.50000000e-01 3.75000000e-01 5.83333333e-01] [2.50000000e-01 1.25000000e-01 4.16666667e-01] [2.50000000e-01 8.75000000e-01 9.16666667e-01] [2.50000000e-01 3.75000000e-01 9.16666667e-01] [2.50000000e-01 6.25000000e-01 4.16666667e-01] [7.50000000e-01 8.75000000e-01 5.83333333e-01] [7.50000000e-01 1.25000000e-01 8.33333333e-02]] cellpar = Cell([[5.6298539038014965, -8.529497835927893e-35, 0.0], [-1.270103022072492e-34, 9.212508546037256, 0.0], [0.0, 0.0, 7.978266431667588]]) forces = [[-1.42770042e-09 3.87162014e-09 -3.36024688e-09] [ 1.42770042e-09 -3.87162014e-09 -3.36024688e-09] [ 1.42770042e-09 3.87162014e-09 3.36024688e-09] [-1.42770042e-09 -3.87162014e-09 3.36024688e-09] [ 1.42770042e-09 -3.87162014e-09 3.36024688e-09] [-1.42770042e-09 3.87162014e-09 3.36024688e-09] [-1.42770042e-09 -3.87162014e-09 -3.36024688e-09] [ 1.42770042e-09 3.87162014e-09 -3.36024688e-09] [ 6.37437999e-09 -1.34448543e-09 -5.71272284e-10] [-6.37437999e-09 1.34448543e-09 -5.71272284e-10] [-6.37437999e-09 -1.34448543e-09 5.71272284e-10] [ 6.37437999e-09 1.34448543e-09 5.71272284e-10] [-6.37437999e-09 1.34448543e-09 5.71272284e-10] [ 6.37437999e-09 -1.34448543e-09 5.71272284e-10] [ 6.37437999e-09 1.34448543e-09 -5.71272284e-10] [-6.37437999e-09 -1.34448543e-09 -5.71272284e-10] [-5.81146680e-10 1.12817191e-09 3.23030819e-10] [ 5.81146680e-10 -1.12817191e-09 3.23030819e-10] [ 5.81146680e-10 1.12817191e-09 -3.23030819e-10] [-5.81146680e-10 -1.12817191e-09 -3.23030819e-10] [ 5.81146680e-10 -1.12817191e-09 -3.23030819e-10] [-5.81146680e-10 1.12817191e-09 -3.23030819e-10] [-5.81146680e-10 -1.12817191e-09 3.23030819e-10] [ 5.81146680e-10 1.12817191e-09 3.23030819e-10]] stress = [-1.82288027e-10 -2.51601905e-10 -3.49969499e-10 0.00000000e+00 0.00000000e+00 6.77515179e-45] energy per atom = -4.836090119482771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.