element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:20:23 77.385810 227.1318 BFGS: 1 16:20:23 36.807002 147.6309 BFGS: 2 16:20:23 28.893977 132.6987 BFGS: 3 16:20:23 22.124840 119.5783 BFGS: 4 16:20:23 16.224063 107.8093 BFGS: 5 16:20:23 11.063810 97.2096 BFGS: 6 16:20:23 6.547773 87.6569 BFGS: 7 16:20:23 2.489062 78.8471 BFGS: 8 16:20:23 -1.492301 70.0572 BFGS: 9 16:20:23 -5.432804 61.2093 BFGS: 10 16:20:23 -8.945470 53.1143 BFGS: 11 16:20:23 -12.146474 45.5341 BFGS: 12 16:20:23 -14.801596 39.0460 BFGS: 13 16:20:23 -16.870993 33.8090 BFGS: 14 16:20:23 -18.491775 29.5488 BFGS: 15 16:20:23 -19.773115 26.0379 BFGS: 16 16:20:23 -20.744453 23.2162 BFGS: 17 16:20:23 -21.591849 20.6842 BFGS: 18 16:20:23 -22.277271 18.5241 BFGS: 19 16:20:23 -22.833657 16.6633 BFGS: 20 16:20:23 -23.285490 15.0470 BFGS: 21 16:20:23 -23.710589 13.5187 BFGS: 22 16:20:23 -24.014655 12.2601 BFGS: 23 16:20:23 -24.297364 11.0757 BFGS: 24 16:20:23 -24.522843 10.0312 BFGS: 25 16:20:23 -24.700261 9.1064 BFGS: 26 16:20:23 -24.836575 8.2848 BFGS: 27 16:20:23 -24.937617 7.5528 BFGS: 28 16:20:23 -25.008647 6.8989 BFGS: 29 16:20:23 -25.053721 6.3134 BFGS: 30 16:20:23 -25.068243 5.7978 BFGS: 31 16:20:23 -25.070708 5.3247 BFGS: 32 16:20:23 -25.057613 4.8965 BFGS: 33 16:20:23 -25.030871 4.5086 BFGS: 34 16:20:23 -24.992210 4.1569 BFGS: 35 16:20:23 -24.942895 3.8379 BFGS: 36 16:20:23 -24.884129 3.5482 BFGS: 37 16:20:23 -24.817378 3.2849 BFGS: 38 16:20:23 -24.743179 3.0668 BFGS: 39 16:20:23 -24.661721 2.8623 BFGS: 40 16:20:23 -24.576051 2.7126 BFGS: 41 16:20:23 -24.485681 2.5750 BFGS: 42 16:20:23 -24.391018 2.4482 BFGS: 43 16:20:23 -24.292778 2.1756 BFGS: 44 16:20:23 -24.195360 2.0718 BFGS: 45 16:20:23 -24.095282 1.9758 BFGS: 46 16:20:23 -23.992862 1.9596 BFGS: 47 16:20:23 -23.886997 1.8729 BFGS: 48 16:20:23 -23.779543 1.7921 BFGS: 49 16:20:23 -23.670745 1.7167 BFGS: 50 16:20:23 -23.560831 1.6460 BFGS: 51 16:20:23 -23.449984 1.5798 BFGS: 52 16:20:23 -23.338283 1.5175 BFGS: 53 16:20:23 -23.226051 1.4589 BFGS: 54 16:20:23 -23.113315 1.4036 BFGS: 55 16:20:23 -23.000142 1.3513 BFGS: 56 16:20:23 -22.886612 1.3019 BFGS: 57 16:20:23 -22.772945 1.2550 BFGS: 58 16:20:23 -22.659047 1.2593 BFGS: 59 16:20:23 -22.544033 1.1680 BFGS: 60 16:20:23 -22.429858 1.1277 BFGS: 61 16:20:23 -22.315552 1.1355 BFGS: 62 16:20:23 -22.200156 1.0525 BFGS: 63 16:20:23 -22.085545 1.0175 BFGS: 64 16:20:23 -21.971079 0.9840 BFGS: 65 16:20:23 -21.856620 0.9519 BFGS: 66 16:20:23 -21.742199 0.9212 BFGS: 67 16:20:23 -21.627668 0.8918 BFGS: 68 16:20:23 -21.513019 0.7332 BFGS: 69 16:20:23 -21.401293 0.7084 BFGS: 70 16:20:23 -21.290042 0.6846 BFGS: 71 16:20:23 -21.178996 0.6617 BFGS: 72 16:20:23 -21.068175 0.6397 BFGS: 73 16:20:23 -20.957601 0.6186 BFGS: 74 16:20:23 -20.847380 0.7236 BFGS: 75 16:20:23 -20.734521 0.5780 BFGS: 76 16:20:23 -20.624693 0.5587 BFGS: 77 16:20:23 -20.515303 0.5401 BFGS: 78 16:20:23 -20.406282 0.5222 BFGS: 79 16:20:23 -20.297889 0.5449 BFGS: 80 16:20:23 -20.189172 0.5265 BFGS: 81 16:20:23 -20.080819 0.5088 BFGS: 82 16:20:23 -19.973230 0.4917 BFGS: 83 16:20:23 -19.866257 0.4751 BFGS: 84 16:20:23 -19.759938 0.4591 BFGS: 85 16:20:23 -19.654314 0.4684 BFGS: 86 16:20:23 -19.549423 0.4815 BFGS: 87 16:20:23 -19.445312 0.4945 BFGS: 88 16:20:23 -19.342023 0.5075 BFGS: 89 16:20:23 -19.239606 0.5203 BFGS: 90 16:20:23 -19.138106 0.5329 BFGS: 91 16:20:23 -19.037579 0.5452 BFGS: 92 16:20:23 -18.938081 0.5572 BFGS: 93 16:20:23 -18.839587 0.5687 BFGS: 94 16:20:23 -18.742316 0.5799 BFGS: 95 16:20:23 -18.646173 0.5906 BFGS: 96 16:20:23 -18.551384 0.6009 BFGS: 97 16:20:23 -18.457927 0.6106 BFGS: 98 16:20:23 -18.365879 0.6198 BFGS: 99 16:20:23 -18.275299 0.6285 BFGS: 100 16:20:23 -18.186184 0.6366 BFGS: 101 16:20:23 -18.098749 0.6441 BFGS: 102 16:20:23 -18.012983 0.6511 BFGS: 103 16:20:23 -17.928942 0.6575 BFGS: 104 16:20:23 -17.846682 0.6632 BFGS: 105 16:20:23 -17.766246 0.6684 BFGS: 106 16:20:23 -17.687677 0.6729 BFGS: 107 16:20:23 -17.611002 0.6768 BFGS: 108 16:20:23 -17.536244 0.6800 BFGS: 109 16:20:23 -17.463414 0.6827 BFGS: 110 16:20:23 -17.392517 0.6846 BFGS: 111 16:20:23 -17.323546 0.6859 BFGS: 112 16:20:23 -17.256491 0.6866 BFGS: 113 16:20:23 -17.191327 0.6865 BFGS: 114 16:20:23 -17.128033 0.6859 BFGS: 115 16:20:23 -17.066575 0.6845 BFGS: 116 16:20:23 -17.006857 0.6825 BFGS: 117 16:20:23 -16.948904 0.6797 BFGS: 118 16:20:23 -16.892734 0.6763 BFGS: 119 16:20:23 -16.838240 0.6722 BFGS: 120 16:20:23 -16.785372 0.6674 BFGS: 121 16:20:23 -16.734085 0.6618 BFGS: 122 16:20:23 -16.684302 0.6555 BFGS: 123 16:20:23 -16.636034 0.6486 BFGS: 124 16:20:23 -16.589203 0.6409 BFGS: 125 16:20:24 -16.543760 0.6325 BFGS: 126 16:20:24 -16.499995 0.6231 BFGS: 127 16:20:24 -16.466759 0.6084 BFGS: 128 16:20:24 -16.434639 0.5928 BFGS: 129 16:20:24 -16.403594 0.5763 BFGS: 130 16:20:24 -16.373590 0.5588 BFGS: 131 16:20:24 -16.344663 0.5403 BFGS: 132 16:20:24 -16.316645 0.5210 BFGS: 133 16:20:24 -16.289589 0.5008 BFGS: 134 16:20:24 -16.263484 0.4797 BFGS: 135 16:20:24 -16.238326 0.4580 BFGS: 136 16:20:24 -16.214129 0.4356 BFGS: 137 16:20:24 -16.190918 0.4127 BFGS: 138 16:20:24 -16.168802 0.3896 BFGS: 139 16:20:24 -16.153050 0.3639 BFGS: 140 16:20:24 -16.138929 0.3393 BFGS: 141 16:20:24 -16.121389 0.3188 BFGS: 142 16:20:24 -16.111151 0.3003 BFGS: 143 16:20:24 -16.103825 0.2886 BFGS: 144 16:20:24 -16.094069 0.2868 BFGS: 145 16:20:24 -16.097129 0.2994 BFGS: 146 16:20:24 -16.114471 0.3334 BFGS: 147 16:20:24 -16.158780 0.3808 BFGS: 148 16:20:24 -16.231875 0.4197 BFGS: 149 16:20:24 -16.315389 0.4436 BFGS: 150 16:20:24 -16.402024 0.4572 BFGS: 151 16:20:24 -16.487962 0.4639 BFGS: 152 16:20:24 -16.570241 0.4598 BFGS: 153 16:20:24 -16.656630 0.4570 BFGS: 154 16:20:24 -16.743074 0.4519 BFGS: 155 16:20:24 -16.830117 0.4453 BFGS: 156 16:20:24 -16.915416 0.4300 BFGS: 157 16:20:24 -17.003671 0.4155 BFGS: 158 16:20:24 -17.092223 0.4016 BFGS: 159 16:20:24 -17.180973 0.3879 BFGS: 160 16:20:24 -17.269736 0.3741 BFGS: 161 16:20:24 -17.358287 0.3599 BFGS: 162 16:20:24 -17.446337 0.3451 BFGS: 163 16:20:24 -17.533504 0.3297 BFGS: 164 16:20:24 -17.619273 0.3135 BFGS: 165 16:20:24 -17.702952 0.2963 BFGS: 166 16:20:24 -17.783652 0.2783 BFGS: 167 16:20:24 -17.860292 0.2593 BFGS: 168 16:20:24 -17.931667 0.2398 BFGS: 169 16:20:24 -17.996595 0.2199 BFGS: 170 16:20:24 -18.054134 0.2001 BFGS: 171 16:20:24 -18.103565 0.1809 BFGS: 172 16:20:24 -18.144755 0.1626 BFGS: 173 16:20:24 -18.177927 0.1580 BFGS: 174 16:20:24 -18.201237 0.1564 BFGS: 175 16:20:24 -18.216605 0.1547 BFGS: 176 16:20:24 -18.226239 0.1528 BFGS: 177 16:20:24 -18.231582 0.1508 BFGS: 178 16:20:24 -18.233628 0.1487 BFGS: 179 16:20:24 -18.233102 0.1466 BFGS: 180 16:20:24 -18.230547 0.1444 BFGS: 181 16:20:24 -18.226386 0.1422 BFGS: 182 16:20:24 -18.220955 0.1400 BFGS: 183 16:20:24 -18.214523 0.1377 BFGS: 184 16:20:24 -18.207309 0.1355 BFGS: 185 16:20:24 -18.199491 0.1332 BFGS: 186 16:20:24 -18.191218 0.1310 BFGS: 187 16:20:24 -18.182606 0.1288 BFGS: 188 16:20:24 -18.173755 0.1266 BFGS: 189 16:20:24 -18.164742 0.1244 BFGS: 190 16:20:24 -18.155631 0.1223 BFGS: 191 16:20:24 -18.146470 0.1202 BFGS: 192 16:20:24 -18.137299 0.1181 BFGS: 193 16:20:24 -18.128145 0.1160 BFGS: 194 16:20:24 -18.119027 0.1139 BFGS: 195 16:20:24 -18.109958 0.1119 BFGS: 196 16:20:24 -18.100947 0.1099 BFGS: 197 16:20:24 -18.091991 0.1079 BFGS: 198 16:20:24 -18.083087 0.1060 BFGS: 199 16:20:24 -18.074229 0.1040 BFGS: 200 16:20:24 -18.065445 0.0980 BFGS: 201 16:20:24 -18.067695 0.0965 BFGS: 202 16:20:24 -18.068585 0.0951 BFGS: 203 16:20:24 -18.068483 0.0974 BFGS: 204 16:20:24 -18.066690 0.0921 BFGS: 205 16:20:24 -18.066618 0.0906 BFGS: 206 16:20:24 -18.066611 0.0892 BFGS: 207 16:20:24 -18.066660 0.0877 BFGS: 208 16:20:24 -18.066757 0.0863 BFGS: 209 16:20:24 -18.066887 0.0848 BFGS: 210 16:20:24 -18.067002 0.0864 BFGS: 211 16:20:24 -18.066138 0.0819 BFGS: 212 16:20:24 -18.066436 0.0804 BFGS: 213 16:20:24 -18.066716 0.0790 BFGS: 214 16:20:24 -18.067038 0.0775 BFGS: 215 16:20:24 -18.067250 0.0760 BFGS: 216 16:20:24 -18.067614 0.0745 BFGS: 217 16:20:24 -18.067977 0.0730 BFGS: 218 16:20:24 -18.068324 0.0714 BFGS: 219 16:20:24 -18.068601 0.0720 BFGS: 220 16:20:24 -18.068045 0.0683 BFGS: 221 16:20:24 -18.068271 0.0667 BFGS: 222 16:20:24 -18.068455 0.0650 BFGS: 223 16:20:24 -18.068444 0.0633 BFGS: 224 16:20:24 -18.068480 0.0616 BFGS: 225 16:20:24 -18.068409 0.0599 BFGS: 226 16:20:24 -18.068210 0.0581 BFGS: 227 16:20:24 -18.067858 0.0563 BFGS: 228 16:20:24 -18.067326 0.0545 BFGS: 229 16:20:24 -18.066584 0.0526 BFGS: 230 16:20:24 -18.065600 0.0507 BFGS: 231 16:20:24 -18.064342 0.0518 BFGS: 232 16:20:24 -18.062769 0.0547 BFGS: 233 16:20:24 -18.060841 0.0578 BFGS: 234 16:20:24 -18.058510 0.0611 BFGS: 235 16:20:24 -18.055727 0.0645 BFGS: 236 16:20:24 -18.052430 0.0679 BFGS: 237 16:20:24 -18.048556 0.0714 BFGS: 238 16:20:24 -18.044029 0.0750 BFGS: 239 16:20:24 -18.038764 0.0785 BFGS: 240 16:20:24 -18.032661 0.0820 BFGS: 241 16:20:24 -18.025614 0.0854 BFGS: 242 16:20:24 -18.017494 0.0887 BFGS: 243 16:20:24 -18.008160 0.0919 BFGS: 244 16:20:24 -17.997460 0.0948 BFGS: 245 16:20:24 -17.985227 0.0975 BFGS: 246 16:20:24 -17.971290 0.0998 BFGS: 247 16:20:24 -17.955474 0.1018 BFGS: 248 16:20:24 -17.937608 0.1034 BFGS: 249 16:20:24 -17.917521 0.1045 BFGS: 250 16:20:24 -17.895044 0.1052 BFGS: 251 16:20:24 -17.869976 0.0714 BFGS: 252 16:20:24 -17.846178 0.0686 BFGS: 253 16:20:24 -17.783846 0.0604 BFGS: 254 16:20:24 -17.709963 0.0499 BFGS: 255 16:20:24 -17.618574 0.0358 BFGS: 256 16:20:24 -17.532175 0.0213 BFGS: 257 16:20:24 -17.454627 0.0381 BFGS: 258 16:20:24 -17.385819 0.0164 BFGS: 259 16:20:24 -17.381665 0.0172 BFGS: 260 16:20:24 -17.380469 0.0203 BFGS: 261 16:20:24 -17.389166 0.0239 BFGS: 262 16:20:24 -17.404918 0.0242 BFGS: 263 16:20:24 -17.437691 0.0216 BFGS: 264 16:20:24 -17.410904 0.0217 BFGS: 265 16:20:24 -17.414845 0.0215 BFGS: 266 16:20:24 -17.439818 0.0205 BFGS: 267 16:20:24 -17.447946 0.0203 BFGS: 268 16:20:24 -17.458238 0.0201 BFGS: 269 16:20:24 -17.460722 0.0202 BFGS: 270 16:20:24 -17.464074 0.0233 BFGS: 271 16:20:24 -17.455737 0.0660 BFGS: 272 16:20:24 -17.455961 0.0351 BFGS: 273 16:20:24 -17.458216 0.0236 BFGS: 274 16:20:24 -17.457727 0.0230 BFGS: 275 16:20:24 -17.446662 0.0184 BFGS: 276 16:20:24 -17.433753 0.0162 BFGS: 277 16:20:24 -17.420350 0.0152 BFGS: 278 16:20:24 -17.408255 0.0151 BFGS: 279 16:20:24 -17.406633 0.0151 BFGS: 280 16:20:24 -17.385322 0.0147 BFGS: 281 16:20:24 -17.357309 0.0143 BFGS: 282 16:20:24 -17.310993 0.0140 BFGS: 283 16:20:24 -17.282163 0.0140 BFGS: 284 16:20:24 -17.273163 0.0381 BFGS: 285 16:20:24 -17.284271 0.0329 BFGS: 286 16:20:24 -17.310433 0.0302 BFGS: 287 16:20:24 -17.360477 0.0149 BFGS: 288 16:20:24 -17.343915 0.0145 BFGS: 289 16:20:24 -17.313374 0.0142 BFGS: 290 16:20:24 -17.283833 0.0372 BFGS: 291 16:20:24 -17.309431 0.0142 BFGS: 292 16:20:24 -17.305759 0.0142 BFGS: 293 16:20:24 -17.307064 0.0340 BFGS: 294 16:20:24 -17.308491 0.0337 BFGS: 295 16:20:24 -17.380977 0.0290 BFGS: 296 16:20:24 -17.349831 0.0174 BFGS: 297 16:20:24 -17.311213 0.0148 BFGS: 298 16:20:24 -17.300381 0.0148 BFGS: 299 16:20:24 -17.277308 0.0139 BFGS: 300 16:20:24 -17.273775 0.0376 BFGS: 301 16:20:24 -17.277735 0.0353 BFGS: 302 16:20:24 -17.296026 0.0328 BFGS: 303 16:20:24 -17.353461 0.0169 BFGS: 304 16:20:24 -17.337607 0.0146 BFGS: 305 16:20:24 -17.301244 0.0141 BFGS: 306 16:20:24 -17.223698 0.0239 BFGS: 307 16:20:24 -17.256283 0.0424 BFGS: 308 16:20:24 -17.300478 0.0284 BFGS: 309 16:20:24 -17.340017 0.0207 BFGS: 310 16:20:24 -17.406948 0.0166 BFGS: 311 16:20:24 -17.445359 0.0190 BFGS: 312 16:20:24 -17.420713 0.0161 BFGS: 313 16:20:24 -17.359106 0.0142 BFGS: 314 16:20:24 -17.318362 0.0148 BFGS: 315 16:20:25 -17.283614 0.0146 BFGS: 316 16:20:25 -17.274324 0.0376 BFGS: 317 16:20:25 -17.283787 0.0351 BFGS: 318 16:20:25 -17.360549 0.0163 BFGS: 319 16:20:25 -17.338127 0.0144 BFGS: 320 16:20:25 -17.299946 0.0356 BFGS: 321 16:20:25 -17.329452 0.0144 BFGS: 322 16:20:25 -17.323605 0.0143 BFGS: 323 16:20:25 -17.276077 0.0374 BFGS: 324 16:20:25 -17.315573 0.0143 BFGS: 325 16:20:25 -17.309828 0.0143 BFGS: 326 16:20:25 -17.273833 0.0374 BFGS: 327 16:20:25 -17.304971 0.0341 BFGS: 328 16:20:25 -17.364333 0.0146 BFGS: 329 16:20:25 -17.346634 0.0145 BFGS: 330 16:20:25 -17.287417 0.0360 BFGS: 331 16:20:25 -17.332430 0.0144 BFGS: 332 16:20:25 -17.323347 0.0143 BFGS: 333 16:20:25 -17.274158 0.0374 BFGS: 334 16:20:25 -17.315069 0.0143 BFGS: 335 16:20:25 -17.308910 0.0336 BFGS: 336 16:20:25 -17.314101 0.0143 BFGS: 337 16:20:25 -17.313310 0.0143 BFGS: 338 16:20:25 -17.273484 0.0375 BFGS: 339 16:20:25 -17.307475 0.0338 BFGS: 340 16:20:25 -17.367236 0.0146 BFGS: 341 16:20:25 -17.348774 0.0145 BFGS: 342 16:20:25 -17.289157 0.0358 BFGS: 343 16:20:25 -17.333982 0.0144 BFGS: 344 16:20:25 -17.324622 0.0143 BFGS: 345 16:20:25 -17.273745 0.0375 BFGS: 346 16:20:25 -17.315809 0.0143 BFGS: 347 16:20:25 -17.309334 0.0336 BFGS: 348 16:20:25 -17.314761 0.0143 BFGS: 349 16:20:25 -17.313910 0.0143 BFGS: 350 16:20:25 -17.273064 0.0375 BFGS: 351 16:20:25 -17.307805 0.0337 BFGS: 352 16:20:25 -17.367811 0.0146 BFGS: 353 16:20:25 -17.349089 0.0145 BFGS: 354 16:20:25 -17.289241 0.0358 BFGS: 355 16:20:25 -17.334021 0.0144 BFGS: 356 16:20:25 -17.314173 0.0143 BFGS: 357 16:20:25 -17.308197 0.0337 BFGS: 358 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-17.341258 0.0000 BFGS: 9984 16:21:19 -17.341258 0.0000 BFGS: 9985 16:21:20 -17.341257 0.0000 BFGS: 9986 16:21:20 -17.341258 0.0000 BFGS: 9987 16:21:20 -17.341257 0.0000 BFGS: 9988 16:21:20 -17.341257 0.0000 BFGS: 9989 16:21:20 -17.341257 0.0000 BFGS: 9990 16:21:20 -17.341257 0.0000 BFGS: 9991 16:21:20 -17.341257 0.0000 BFGS: 9992 16:21:20 -17.341257 0.0000 BFGS: 9993 16:21:20 -17.341257 0.0000 BFGS: 9994 16:21:20 -17.341258 0.0000 BFGS: 9995 16:21:20 -17.341257 0.0000 BFGS: 9996 16:21:20 -17.341258 0.0000 BFGS: 9997 16:21:20 -17.341257 0.0000 BFGS: 9998 16:21:20 -17.341258 0.0000 BFGS: 9999 16:21:20 -17.341257 0.0000 BFGS: 10000 16:21:20 -17.341257 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6263091700405413e-09 eV/Angstrom Maximum stress component: 5.769207867397303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.25 0. 0.25] [0.75 0. 0.75] [0.75 0.5 0.25] [0.25 0.5 0.75]] cellpar = Cell([[18.368691166792562, 5.7702080732454395e-18, 9.35046126458854], [7.967811917302658e-18, 9.219168705231287, 1.0974091738177235e-16], [-9.217231434249856, 1.5168965927244317e-16, -0.06575340482555576]]) forces = [[ 1.62630917e-09 -2.57662887e-26 4.14738276e-11] [-1.62630917e-09 2.57662887e-26 -4.14738276e-11] [ 1.62630917e-09 -2.57662887e-26 4.14738276e-11] [-1.62630917e-09 2.57662887e-26 -4.14738276e-11]] stress = [ 5.76920787e-10 4.89060010e-10 4.05905806e-10 -6.22687376e-29 2.90527890e-12 -4.55558335e-28] energy per atom = -4.335314368973432 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:21 71.357572 223.9198 BFGS: 1 16:21:21 31.261817 144.0882 BFGS: 2 16:21:21 24.302623 131.1269 BFGS: 3 16:21:21 18.306135 119.6593 BFGS: 4 16:21:21 13.237855 109.6914 BFGS: 5 16:21:21 9.015271 101.1387 BFGS: 6 16:21:21 4.708828 92.1695 BFGS: 7 16:21:21 -2.242112 77.0602 BFGS: 8 16:21:21 -8.019030 64.2666 BFGS: 9 16:21:21 -12.437002 54.2868 BFGS: 10 16:21:21 -15.782118 46.5574 BFGS: 11 16:21:21 -18.358084 40.4427 BFGS: 12 16:21:21 -20.380812 35.4787 BFGS: 13 16:21:21 -21.838383 31.7282 BFGS: 14 16:21:21 -23.080422 28.4078 BFGS: 15 16:21:21 -24.049183 25.6752 BFGS: 16 16:21:21 -24.817706 23.3716 BFGS: 17 16:21:21 -25.433623 21.3938 BFGS: 18 16:21:21 -25.929475 19.6713 BFGS: 19 16:21:21 -26.329050 18.1544 BFGS: 20 16:21:21 -26.650019 16.8063 BFGS: 21 16:21:21 -26.905286 15.5994 BFGS: 22 16:21:21 -27.105576 14.5122 BFGS: 23 16:21:21 -27.235709 13.5809 BFGS: 24 16:21:21 -27.332618 12.7222 BFGS: 25 16:21:21 -27.424179 11.8774 BFGS: 26 16:21:21 -27.486407 11.1012 BFGS: 27 16:21:21 -27.523039 10.3869 BFGS: 28 16:21:21 -27.536747 9.7285 BFGS: 29 16:21:21 -27.530408 9.1209 BFGS: 30 16:21:21 -27.506760 8.5595 BFGS: 31 16:21:21 -27.467369 8.1880 BFGS: 32 16:21:21 -27.407390 7.5655 BFGS: 33 16:21:21 -27.346694 7.3151 BFGS: 34 16:21:21 -27.268440 6.6821 BFGS: 35 16:21:21 -27.190401 6.2740 BFGS: 36 16:21:21 -27.102217 5.8977 BFGS: 37 16:21:21 -27.005590 5.5504 BFGS: 38 16:21:21 -26.901308 5.3606 BFGS: 39 16:21:21 -26.787841 5.0774 BFGS: 40 16:21:21 -26.668946 4.8126 BFGS: 41 16:21:21 -26.545258 4.5648 BFGS: 42 16:21:21 -26.417552 4.3327 BFGS: 43 16:21:21 -26.286224 4.1153 BFGS: 44 16:21:21 -26.152309 3.9112 BFGS: 45 16:21:21 -26.015678 3.7196 BFGS: 46 16:21:21 -25.877372 3.5397 BFGS: 47 16:21:21 -25.737364 3.3704 BFGS: 48 16:21:21 -25.596198 3.2112 BFGS: 49 16:21:21 -25.454093 3.0612 BFGS: 50 16:21:21 -25.311316 2.9199 BFGS: 51 16:21:21 -25.167883 2.7867 BFGS: 52 16:21:21 -25.024412 2.6609 BFGS: 53 16:21:21 -24.880909 2.5421 BFGS: 54 16:21:21 -24.737640 2.4297 BFGS: 55 16:21:21 -24.594822 2.3235 BFGS: 56 16:21:21 -24.452779 2.2231 BFGS: 57 16:21:21 -24.312062 2.1278 BFGS: 58 16:21:21 -24.173186 2.0531 BFGS: 59 16:21:21 -24.034996 1.9836 BFGS: 60 16:21:21 -23.897854 1.9185 BFGS: 61 16:21:21 -23.763456 1.8574 BFGS: 62 16:21:21 -23.630738 1.8000 BFGS: 63 16:21:21 -23.499551 1.7461 BFGS: 64 16:21:21 -23.370114 1.6953 BFGS: 65 16:21:21 -23.242355 1.6475 BFGS: 66 16:21:21 -23.116196 1.6023 BFGS: 67 16:21:21 -22.991829 1.5595 BFGS: 68 16:21:21 -22.869168 1.5190 BFGS: 69 16:21:21 -22.748212 1.4805 BFGS: 70 16:21:21 -22.628952 1.4439 BFGS: 71 16:21:21 -22.511409 1.4091 BFGS: 72 16:21:21 -22.394894 1.3759 BFGS: 73 16:21:21 -22.280608 1.3441 BFGS: 74 16:21:21 -22.167970 1.3137 BFGS: 75 16:21:21 -22.057041 1.2845 BFGS: 76 16:21:21 -21.947716 1.2565 BFGS: 77 16:21:21 -21.840012 1.2296 BFGS: 78 16:21:21 -21.734364 1.2036 BFGS: 79 16:21:21 -21.630250 1.1786 BFGS: 80 16:21:21 -21.527639 1.1544 BFGS: 81 16:21:21 -21.426508 1.1311 BFGS: 82 16:21:21 -21.326832 1.1085 BFGS: 83 16:21:21 -21.228519 1.0866 BFGS: 84 16:21:21 -21.131150 1.0655 BFGS: 85 16:21:21 -21.035862 1.0450 BFGS: 86 16:21:21 -20.941238 1.0250 BFGS: 87 16:21:21 -20.848995 1.0056 BFGS: 88 16:21:21 -20.757853 0.9868 BFGS: 89 16:21:21 -20.668070 0.9685 BFGS: 90 16:21:21 -20.579155 0.9508 BFGS: 91 16:21:21 -20.492101 0.9334 BFGS: 92 16:21:21 -20.406215 0.9166 BFGS: 93 16:21:21 -20.321396 0.9002 BFGS: 94 16:21:21 -20.237787 0.8843 BFGS: 95 16:21:21 -20.155282 0.8688 BFGS: 96 16:21:21 -20.073860 0.8536 BFGS: 97 16:21:21 -19.993498 0.8389 BFGS: 98 16:21:21 -19.914137 0.8246 BFGS: 99 16:21:21 -19.835838 0.8107 BFGS: 100 16:21:21 -19.758600 0.7971 BFGS: 101 16:21:21 -19.681797 0.7839 BFGS: 102 16:21:21 -19.607136 0.7709 BFGS: 103 16:21:21 -19.533395 0.7583 BFGS: 104 16:21:21 -19.460557 0.7460 BFGS: 105 16:21:21 -19.388544 0.7340 BFGS: 106 16:21:21 -19.317026 0.7223 BFGS: 107 16:21:21 -19.247472 0.7108 BFGS: 108 16:21:21 -19.178811 0.6995 BFGS: 109 16:21:21 -19.110944 0.6886 BFGS: 110 16:21:21 -19.043863 0.6778 BFGS: 111 16:21:21 -18.977552 0.6674 BFGS: 112 16:21:21 -18.912025 0.6571 BFGS: 113 16:21:21 -18.846900 0.6472 BFGS: 114 16:21:21 -18.783576 0.6373 BFGS: 115 16:21:21 -18.720976 0.6276 BFGS: 116 16:21:21 -18.659021 0.6180 BFGS: 117 16:21:21 -18.597639 0.6087 BFGS: 118 16:21:21 -18.537005 0.5996 BFGS: 119 16:21:21 -18.477829 0.5904 BFGS: 120 16:21:21 -18.419395 0.5814 BFGS: 121 16:21:21 -18.362550 0.5723 BFGS: 122 16:21:21 -18.306047 0.5634 BFGS: 123 16:21:21 -18.250300 0.5545 BFGS: 124 16:21:21 -18.196083 0.5456 BFGS: 125 16:21:21 -18.142124 0.5367 BFGS: 126 16:21:21 -18.089425 0.5278 BFGS: 127 16:21:21 -18.037206 0.5190 BFGS: 128 16:21:21 -17.985461 0.5103 BFGS: 129 16:21:21 -17.934111 0.5017 BFGS: 130 16:21:21 -17.883243 0.4933 BFGS: 131 16:21:21 -17.834146 0.4845 BFGS: 132 16:21:21 -17.785454 0.4758 BFGS: 133 16:21:21 -17.737164 0.4672 BFGS: 134 16:21:21 -17.689272 0.4587 BFGS: 135 16:21:21 -17.641772 0.4502 BFGS: 136 16:21:21 -17.594663 0.4419 BFGS: 137 16:21:21 -17.547940 0.4336 BFGS: 138 16:21:21 -17.501599 0.4254 BFGS: 139 16:21:21 -17.455637 0.4173 BFGS: 140 16:21:21 -17.410052 0.4093 BFGS: 141 16:21:21 -17.364842 0.4013 BFGS: 142 16:21:21 -17.320003 0.3934 BFGS: 143 16:21:21 -17.275533 0.3856 BFGS: 144 16:21:21 -17.231369 0.3779 BFGS: 145 16:21:21 -17.187633 0.3702 BFGS: 146 16:21:21 -17.144199 0.3626 BFGS: 147 16:21:21 -17.101938 0.3547 BFGS: 148 16:21:21 -17.060044 0.3470 BFGS: 149 16:21:21 -17.018516 0.3393 BFGS: 150 16:21:21 -16.977357 0.3317 BFGS: 151 16:21:21 -16.936566 0.3241 BFGS: 152 16:21:21 -16.896146 0.3166 BFGS: 153 16:21:21 -16.856100 0.3092 BFGS: 154 16:21:21 -16.816430 0.3018 BFGS: 155 16:21:21 -16.777004 0.2945 BFGS: 156 16:21:21 -16.738101 0.2872 BFGS: 157 16:21:21 -16.699590 0.2801 BFGS: 158 16:21:21 -16.661477 0.2730 BFGS: 159 16:21:21 -16.623770 0.2659 BFGS: 160 16:21:22 -16.586413 0.2589 BFGS: 161 16:21:22 -16.549547 0.2521 BFGS: 162 16:21:22 -16.513120 0.2453 BFGS: 163 16:21:22 -16.477147 0.2386 BFGS: 164 16:21:22 -16.441643 0.2321 BFGS: 165 16:21:22 -16.406630 0.2256 BFGS: 166 16:21:22 -16.372129 0.2193 BFGS: 167 16:21:22 -16.338168 0.2131 BFGS: 168 16:21:22 -16.304778 0.2070 BFGS: 169 16:21:22 -16.271996 0.2012 BFGS: 170 16:21:22 -16.239863 0.1955 BFGS: 171 16:21:22 -16.208429 0.1900 BFGS: 172 16:21:22 -16.177746 0.1848 BFGS: 173 16:21:22 -16.147888 0.1798 BFGS: 174 16:21:22 -16.118924 0.1752 BFGS: 175 16:21:22 -16.090940 0.1710 BFGS: 176 16:21:22 -16.064027 0.1671 BFGS: 177 16:21:22 -16.038289 0.1638 BFGS: 178 16:21:22 -16.013837 0.1611 BFGS: 179 16:21:22 -15.990788 0.1590 BFGS: 180 16:21:22 -15.969270 0.1576 BFGS: 181 16:21:22 -15.949412 0.1570 BFGS: 182 16:21:22 -15.931349 0.1573 BFGS: 183 16:21:22 -15.915224 0.1586 BFGS: 184 16:21:22 -15.901182 0.1609 BFGS: 185 16:21:22 -15.889375 0.1641 BFGS: 186 16:21:22 -15.879939 0.1684 BFGS: 187 16:21:22 -15.869281 0.1727 BFGS: 188 16:21:22 -15.861003 0.1778 BFGS: 189 16:21:22 -15.866062 0.1873 BFGS: 190 16:21:22 -15.879833 0.1996 BFGS: 191 16:21:22 -15.893636 0.2119 BFGS: 192 16:21:22 -15.907556 0.2238 BFGS: 193 16:21:22 -15.921601 0.2354 BFGS: 194 16:21:22 -15.935519 0.2462 BFGS: 195 16:21:22 -15.949525 0.2560 BFGS: 196 16:21:22 -15.963599 0.2650 BFGS: 197 16:21:22 -15.977741 0.2730 BFGS: 198 16:21:22 -15.991951 0.2798 BFGS: 199 16:21:22 -16.006226 0.2855 BFGS: 200 16:21:22 -16.020562 0.2899 BFGS: 201 16:21:22 -16.034952 0.2930 BFGS: 202 16:21:22 -16.049387 0.2947 BFGS: 203 16:21:22 -16.063860 0.2950 BFGS: 204 16:21:22 -16.078269 0.2937 BFGS: 205 16:21:22 -16.093121 0.2907 BFGS: 206 16:21:22 -16.107603 0.2862 BFGS: 207 16:21:22 -16.122070 0.2799 BFGS: 208 16:21:22 -16.136508 0.2718 BFGS: 209 16:21:22 -16.150907 0.2618 BFGS: 210 16:21:22 -16.165261 0.2498 BFGS: 211 16:21:22 -16.179568 0.2356 BFGS: 212 16:21:22 -16.193844 0.2189 BFGS: 213 16:21:22 -16.208140 0.1994 BFGS: 214 16:21:22 -16.222584 0.1766 BFGS: 215 16:21:22 -16.237552 0.1491 BFGS: 216 16:21:22 -16.251090 0.1196 BFGS: 217 16:21:22 -16.258505 0.0980 BFGS: 218 16:21:22 -16.264041 0.0948 BFGS: 219 16:21:22 -16.263615 0.0935 BFGS: 220 16:21:22 -16.261335 0.0929 BFGS: 221 16:21:22 -16.258285 0.0926 BFGS: 222 16:21:22 -16.254947 0.0925 BFGS: 223 16:21:22 -16.251625 0.0927 BFGS: 224 16:21:22 -16.248607 0.0929 BFGS: 225 16:21:22 -16.246232 0.0933 BFGS: 226 16:21:22 -16.245381 0.0935 BFGS: 227 16:21:22 -16.244746 0.0938 BFGS: 228 16:21:22 -16.244713 0.0939 BFGS: 229 16:21:22 -16.245343 0.0942 BFGS: 230 16:21:22 -16.247746 0.0946 BFGS: 231 16:21:22 -16.256926 0.0952 BFGS: 232 16:21:22 -16.268340 0.0953 BFGS: 233 16:21:22 -16.281061 0.0952 BFGS: 234 16:21:22 -16.294714 0.0949 BFGS: 235 16:21:22 -16.309088 0.0944 BFGS: 236 16:21:22 -16.324050 0.0937 BFGS: 237 16:21:22 -16.339497 0.0929 BFGS: 238 16:21:22 -16.355350 0.0920 BFGS: 239 16:21:22 -16.371438 0.0737 BFGS: 240 16:21:22 -16.388355 0.0899 BFGS: 241 16:21:22 -16.405886 0.0886 BFGS: 242 16:21:22 -16.423248 0.0873 BFGS: 243 16:21:22 -16.440630 0.0859 BFGS: 244 16:21:22 -16.458043 0.0845 BFGS: 245 16:21:22 -16.475499 0.0831 BFGS: 246 16:21:22 -16.493008 0.0816 BFGS: 247 16:21:22 -16.510578 0.0801 BFGS: 248 16:21:22 -16.528128 0.0587 BFGS: 249 16:21:22 -16.542119 0.0772 BFGS: 250 16:21:22 -16.553342 0.0760 BFGS: 251 16:21:22 -16.564549 0.0747 BFGS: 252 16:21:22 -16.576572 0.0733 BFGS: 253 16:21:22 -16.589791 0.0717 BFGS: 254 16:21:22 -16.604358 0.0700 BFGS: 255 16:21:22 -16.620107 0.0682 BFGS: 256 16:21:22 -16.637018 0.0663 BFGS: 257 16:21:22 -16.655024 0.0643 BFGS: 258 16:21:22 -16.674263 0.0622 BFGS: 259 16:21:22 -16.692831 0.0602 BFGS: 260 16:21:22 -16.710116 0.0584 BFGS: 261 16:21:22 -16.721542 0.0583 BFGS: 262 16:21:22 -16.729908 0.0706 BFGS: 263 16:21:22 -16.719899 0.0918 BFGS: 264 16:21:22 -16.720232 0.0766 BFGS: 265 16:21:22 -16.710331 0.0583 BFGS: 266 16:21:22 -16.715205 0.0618 BFGS: 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9895 16:22:11 -17.719378 0.0000 BFGS: 9896 16:22:11 -17.719399 0.0000 BFGS: 9897 16:22:11 -17.719378 0.0000 BFGS: 9898 16:22:11 -17.719378 0.0000 BFGS: 9899 16:22:11 -17.719399 0.0000 BFGS: 9900 16:22:11 -17.719378 0.0000 BFGS: 9901 16:22:11 -17.719378 0.0000 BFGS: 9902 16:22:11 -17.719399 0.0000 BFGS: 9903 16:22:11 -17.719378 0.0000 BFGS: 9904 16:22:11 -17.719378 0.0000 BFGS: 9905 16:22:11 -17.719399 0.0000 BFGS: 9906 16:22:11 -17.719378 0.0000 BFGS: 9907 16:22:11 -17.719378 0.0000 BFGS: 9908 16:22:11 -17.719399 0.0000 BFGS: 9909 16:22:11 -17.719378 0.0000 BFGS: 9910 16:22:11 -17.719378 0.0000 BFGS: 9911 16:22:11 -17.719399 0.0000 BFGS: 9912 16:22:11 -17.719378 0.0000 BFGS: 9913 16:22:11 -17.719378 0.0000 BFGS: 9914 16:22:11 -17.719399 0.0000 BFGS: 9915 16:22:11 -17.719378 0.0000 BFGS: 9916 16:22:11 -17.719378 0.0000 BFGS: 9917 16:22:11 -17.719399 0.0000 BFGS: 9918 16:22:11 -17.719378 0.0000 BFGS: 9919 16:22:11 -17.719378 0.0000 BFGS: 9920 16:22:11 -17.719399 0.0000 BFGS: 9921 16:22:11 -17.719378 0.0000 BFGS: 9922 16:22:11 -17.719378 0.0000 BFGS: 9923 16:22:11 -17.719399 0.0000 BFGS: 9924 16:22:11 -17.719378 0.0000 BFGS: 9925 16:22:11 -17.719378 0.0000 BFGS: 9926 16:22:11 -17.719399 0.0000 BFGS: 9927 16:22:11 -17.719378 0.0000 BFGS: 9928 16:22:11 -17.719378 0.0000 BFGS: 9929 16:22:11 -17.719399 0.0000 BFGS: 9930 16:22:11 -17.719378 0.0000 BFGS: 9931 16:22:11 -17.719378 0.0000 BFGS: 9932 16:22:11 -17.719399 0.0000 BFGS: 9933 16:22:11 -17.719378 0.0000 BFGS: 9934 16:22:11 -17.719378 0.0000 BFGS: 9935 16:22:11 -17.719399 0.0000 BFGS: 9936 16:22:11 -17.719378 0.0000 BFGS: 9937 16:22:11 -17.719378 0.0000 BFGS: 9938 16:22:11 -17.719399 0.0000 BFGS: 9939 16:22:11 -17.719378 0.0000 BFGS: 9940 16:22:11 -17.719378 0.0000 BFGS: 9941 16:22:11 -17.719399 0.0000 BFGS: 9942 16:22:11 -17.719378 0.0000 BFGS: 9943 16:22:11 -17.719378 0.0000 BFGS: 9944 16:22:11 -17.719399 0.0000 BFGS: 9945 16:22:11 -17.719378 0.0000 BFGS: 9946 16:22:11 -17.719378 0.0000 BFGS: 9947 16:22:11 -17.719399 0.0000 BFGS: 9948 16:22:11 -17.719378 0.0000 BFGS: 9949 16:22:11 -17.719378 0.0000 BFGS: 9950 16:22:11 -17.719399 0.0000 BFGS: 9951 16:22:11 -17.719378 0.0000 BFGS: 9952 16:22:11 -17.719378 0.0000 BFGS: 9953 16:22:11 -17.719399 0.0000 BFGS: 9954 16:22:11 -17.719378 0.0000 BFGS: 9955 16:22:11 -17.719378 0.0000 BFGS: 9956 16:22:11 -17.719399 0.0000 BFGS: 9957 16:22:11 -17.719378 0.0000 BFGS: 9958 16:22:11 -17.719378 0.0000 BFGS: 9959 16:22:11 -17.719399 0.0000 BFGS: 9960 16:22:11 -17.719378 0.0000 BFGS: 9961 16:22:11 -17.719378 0.0000 BFGS: 9962 16:22:11 -17.719399 0.0000 BFGS: 9963 16:22:11 -17.719378 0.0000 BFGS: 9964 16:22:11 -17.719378 0.0000 BFGS: 9965 16:22:11 -17.719399 0.0000 BFGS: 9966 16:22:11 -17.719378 0.0000 BFGS: 9967 16:22:11 -17.719378 0.0000 BFGS: 9968 16:22:11 -17.719399 0.0000 BFGS: 9969 16:22:11 -17.719378 0.0000 BFGS: 9970 16:22:11 -17.719378 0.0000 BFGS: 9971 16:22:11 -17.719399 0.0000 BFGS: 9972 16:22:11 -17.719378 0.0000 BFGS: 9973 16:22:11 -17.719378 0.0000 BFGS: 9974 16:22:11 -17.719399 0.0000 BFGS: 9975 16:22:11 -17.719378 0.0000 BFGS: 9976 16:22:11 -17.719378 0.0000 BFGS: 9977 16:22:11 -17.719399 0.0000 BFGS: 9978 16:22:11 -17.719378 0.0000 BFGS: 9979 16:22:11 -17.719378 0.0000 BFGS: 9980 16:22:11 -17.719399 0.0000 BFGS: 9981 16:22:11 -17.719378 0.0000 BFGS: 9982 16:22:11 -17.719378 0.0000 BFGS: 9983 16:22:11 -17.719378 0.0000 BFGS: 9984 16:22:11 -17.719399 0.0000 BFGS: 9985 16:22:11 -17.719378 0.0000 BFGS: 9986 16:22:11 -17.719378 0.0000 BFGS: 9987 16:22:11 -17.719399 0.0000 BFGS: 9988 16:22:11 -17.719378 0.0000 BFGS: 9989 16:22:11 -17.719378 0.0000 BFGS: 9990 16:22:11 -17.719399 0.0000 BFGS: 9991 16:22:11 -17.719378 0.0000 BFGS: 9992 16:22:11 -17.719399 0.0000 BFGS: 9993 16:22:11 -17.719378 0.0000 BFGS: 9994 16:22:11 -17.719378 0.0000 BFGS: 9995 16:22:11 -17.719399 0.0000 BFGS: 9996 16:22:11 -17.719378 0.0000 BFGS: 9997 16:22:11 -17.719378 0.0000 BFGS: 9998 16:22:11 -17.719378 0.0000 BFGS: 9999 16:22:11 -17.719399 0.0000 BFGS: 10000 16:22:11 -17.719378 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.798034368841783e-08 eV/Angstrom Maximum stress component: 3.60139974265449e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [2.74537282e-10 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[10.118311607213931, -4.383236111023815e-17, 0.3866605609825517], [7.139438900159178e-17, 7.163525420229253, -1.592649188745103e-16], [-10.50503223026389, -4.418443311992832e-17, 9.73322077431084]]) forces = [[-8.04674102e-10 1.62340318e-25 -1.79803437e-08] [ 8.04674102e-10 -1.62340318e-25 1.79803437e-08] [-8.04674102e-10 1.62340318e-25 -1.79803437e-08] [ 8.04674102e-10 -1.62340318e-25 1.79803437e-08]] stress = [ 3.60139974e-08 9.58945425e-09 3.21305680e-08 3.46268531e-25 -2.44370583e-08 -3.89130216e-25] energy per atom = -4.429844575953079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.