element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oC24_35_abdf_de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6007', '0.54915652', '0.98312171', '0.14015442', '0.1416429', '0.75108352', '0.14490343', '0.74996982', '0.99996516', '0.74921509', '0.060671503', '0.13491541', '0.74867083', '0.96715562'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.14015442] [0. 0.5 0.1416429 ] [0.75108352 0. 0.14490343] [0.13491541 0.74867083 0.96715562] [0.74996982 0. 0.99996516] [0. 0.74921509 0.0606715 ]] spacegroup = 35 cell = [[11.6007, 0, 0], [0, 6.3706, 0], [0, 0, 11.4049]] ========================================= Step Time Energy fmax BFGS: 0 19:40:26 -288.962280 5.2885 BFGS: 1 19:40:27 -290.742787 2.8519 BFGS: 2 19:40:27 -291.745900 1.2572 BFGS: 3 19:40:27 -292.158133 1.0504 BFGS: 4 19:40:27 -292.237912 1.1448 BFGS: 5 19:40:27 -292.333163 1.1411 BFGS: 6 19:40:27 -292.391031 1.0575 BFGS: 7 19:40:27 -292.448278 0.9804 BFGS: 8 19:40:27 -292.508120 0.9167 BFGS: 9 19:40:27 -292.569941 0.8621 BFGS: 10 19:40:27 -292.633123 0.8135 BFGS: 11 19:40:27 -292.697203 0.7689 BFGS: 12 19:40:27 -292.761660 0.7273 BFGS: 13 19:40:27 -292.825954 0.6879 BFGS: 14 19:40:28 -292.889777 0.6502 BFGS: 15 19:40:28 -292.952734 0.6139 BFGS: 16 19:40:28 -293.014445 0.5927 BFGS: 17 19:40:28 -293.074926 0.5843 BFGS: 18 19:40:28 -293.134009 0.5730 BFGS: 19 19:40:28 -293.191767 0.5592 BFGS: 20 19:40:28 -293.247306 0.5436 BFGS: 21 19:40:28 -293.300987 0.5264 BFGS: 22 19:40:28 -293.352951 0.5079 BFGS: 23 19:40:28 -293.402904 0.4884 BFGS: 24 19:40:28 -293.450791 0.4679 BFGS: 25 19:40:28 -293.496603 0.4467 BFGS: 26 19:40:28 -293.540039 0.4248 BFGS: 27 19:40:28 -293.581460 0.4023 BFGS: 28 19:40:28 -293.620780 0.3791 BFGS: 29 19:40:28 -293.657864 0.3555 BFGS: 30 19:40:28 -293.692841 0.3313 BFGS: 31 19:40:28 -293.725489 0.3146 BFGS: 32 19:40:28 -293.755751 0.3028 BFGS: 33 19:40:28 -293.783547 0.2906 BFGS: 34 19:40:28 -293.809108 0.2780 BFGS: 35 19:40:28 -293.832254 0.2650 BFGS: 36 19:40:28 -293.852835 0.2515 BFGS: 37 19:40:28 -293.870929 0.2375 BFGS: 38 19:40:28 -293.886546 0.2227 BFGS: 39 19:40:28 -293.899579 0.2071 BFGS: 40 19:40:28 -293.909842 0.1905 BFGS: 41 19:40:28 -293.917565 0.1732 BFGS: 42 19:40:28 -293.922931 0.1892 BFGS: 43 19:40:28 -293.926942 0.1957 BFGS: 44 19:40:28 -293.930466 0.1837 BFGS: 45 19:40:28 -293.937675 0.1308 BFGS: 46 19:40:28 -293.945619 0.1922 BFGS: 47 19:40:28 -293.951503 0.2454 BFGS: 48 19:40:28 -293.956866 0.2726 BFGS: 49 19:40:29 -293.964382 0.2896 BFGS: 50 19:40:29 -293.975060 0.3055 BFGS: 51 19:40:29 -293.988386 0.3187 BFGS: 52 19:40:29 -294.003340 0.3241 BFGS: 53 19:40:29 -294.019196 0.4028 BFGS: 54 19:40:29 -294.036173 0.5171 BFGS: 55 19:40:29 -294.054092 0.6444 BFGS: 56 19:40:30 -294.073208 0.7892 BFGS: 57 19:40:30 -294.096144 0.9599 BFGS: 58 19:40:30 -294.127444 1.1738 BFGS: 59 19:40:30 -294.169908 1.3860 BFGS: 60 19:40:31 -294.219009 1.5384 BFGS: 61 19:40:31 -294.274009 1.6497 BFGS: 62 19:40:32 -294.334665 1.7347 BFGS: 63 19:40:32 -294.400210 1.8004 BFGS: 64 19:40:33 -294.470708 1.8502 BFGS: 65 19:40:33 -294.545389 1.8857 BFGS: 66 19:40:33 -294.624323 1.9079 BFGS: 67 19:40:34 -294.707121 1.9176 BFGS: 68 19:40:35 -294.793451 1.9153 BFGS: 69 19:40:35 -294.883104 1.9017 BFGS: 70 19:40:35 -294.975475 1.8774 BFGS: 71 19:40:35 -295.070254 1.8433 BFGS: 72 19:40:35 -295.167653 1.8004 BFGS: 73 19:40:36 -295.266743 1.7500 BFGS: 74 19:40:36 -295.367893 1.6930 BFGS: 75 19:40:36 -295.468978 1.6322 BFGS: 76 19:40:37 -295.574541 1.6363 BFGS: 77 19:40:37 -295.674574 1.6567 BFGS: 78 19:40:37 -295.790559 1.6829 BFGS: 79 19:40:37 -295.881565 1.6929 BFGS: 80 19:40:38 -296.003115 1.7153 BFGS: 81 19:40:39 -296.102358 1.7262 BFGS: 82 19:40:39 -296.210545 1.7379 BFGS: 83 19:40:40 -296.315651 1.7484 BFGS: 84 19:40:40 -296.422679 1.7581 BFGS: 85 19:40:40 -296.529234 1.7673 BFGS: 86 19:40:40 -296.635036 1.7793 BFGS: 87 19:40:41 -296.811357 1.8671 BFGS: 88 19:40:41 -296.983061 1.9395 BFGS: 89 19:40:41 -297.158873 1.9906 BFGS: 90 19:40:41 -297.356937 2.0290 BFGS: 91 19:40:41 -297.581218 2.0578 BFGS: 92 19:40:42 -297.836204 2.0784 BFGS: 93 19:40:42 -298.122884 2.0918 BFGS: 94 19:40:43 -298.441652 2.0986 BFGS: 95 19:40:43 -298.786196 2.0996 BFGS: 96 19:40:43 -299.137676 2.0964 BFGS: 97 19:40:43 -299.487840 2.0913 BFGS: 98 19:40:43 -299.828490 2.0747 BFGS: 99 19:40:43 -300.143982 2.0387 BFGS: 100 19:40:44 -300.425994 1.9747 BFGS: 101 19:40:44 -300.665874 1.8736 BFGS: 102 19:40:44 -300.863551 1.7232 BFGS: 103 19:40:44 -301.029301 1.5116 BFGS: 104 19:40:44 -301.138726 1.3303 BFGS: 105 19:40:44 -301.222125 1.1975 BFGS: 106 19:40:45 -301.292534 1.1014 BFGS: 107 19:40:45 -301.355566 1.0287 BFGS: 108 19:40:45 -301.413721 0.9706 BFGS: 109 19:40:45 -301.468305 0.9221 BFGS: 110 19:40:46 -301.520736 0.8797 BFGS: 111 19:40:46 -301.570617 0.8413 BFGS: 112 19:40:46 -301.618653 0.8055 BFGS: 113 19:40:46 -301.664976 0.7714 BFGS: 114 19:40:46 -301.709278 0.7384 BFGS: 115 19:40:47 -301.753141 0.7058 BFGS: 116 19:40:47 -301.795170 0.6738 BFGS: 117 19:40:47 -301.835945 0.6418 BFGS: 118 19:40:47 -301.876669 0.6097 BFGS: 119 19:40:47 -301.915571 0.5779 BFGS: 120 19:40:47 -301.954016 0.5460 BFGS: 121 19:40:48 -301.991508 0.5141 BFGS: 122 19:40:48 -302.028829 0.4942 BFGS: 123 19:40:48 -302.065928 0.4988 BFGS: 124 19:40:48 -302.102774 0.5004 BFGS: 125 19:40:48 -302.139832 0.4987 BFGS: 126 19:40:48 -302.177014 0.4931 BFGS: 127 19:40:48 -302.214484 0.4833 BFGS: 128 19:40:49 -302.252423 0.4681 BFGS: 129 19:40:49 -302.290809 0.4471 BFGS: 130 19:40:49 -302.328658 0.4228 BFGS: 131 19:40:49 -302.364388 0.4101 BFGS: 132 19:40:50 -302.399686 0.3930 BFGS: 133 19:40:50 -302.432805 0.3698 BFGS: 134 19:40:50 -302.464213 0.3397 BFGS: 135 19:40:50 -302.493472 0.3577 BFGS: 136 19:40:50 -302.520749 0.3869 BFGS: 137 19:40:50 -302.545493 0.4123 BFGS: 138 19:40:50 -302.567637 0.4328 BFGS: 139 19:40:50 -302.588309 0.4462 BFGS: 140 19:40:51 -302.608851 0.4579 BFGS: 141 19:40:51 -302.631266 0.4912 BFGS: 142 19:40:51 -302.657140 0.5655 BFGS: 143 19:40:51 -302.686341 0.6215 BFGS: 144 19:40:51 -302.716975 0.6465 BFGS: 145 19:40:51 -302.746408 0.6491 BFGS: 146 19:40:51 -302.773084 0.6392 BFGS: 147 19:40:51 -302.797690 0.6234 BFGS: 148 19:40:51 -302.820252 0.6055 BFGS: 149 19:40:52 -302.841048 0.5868 BFGS: 150 19:40:52 -302.860771 0.5682 BFGS: 151 19:40:52 -302.878938 0.5499 BFGS: 152 19:40:52 -302.896586 0.5318 BFGS: 153 19:40:52 -302.913630 0.5139 BFGS: 154 19:40:52 -302.929936 0.4963 BFGS: 155 19:40:52 -302.945787 0.4788 BFGS: 156 19:40:52 -302.961021 0.4614 BFGS: 157 19:40:52 -302.976029 0.4440 BFGS: 158 19:40:52 -302.990066 0.4266 BFGS: 159 19:40:52 -303.003624 0.4087 BFGS: 160 19:40:52 -303.017001 0.3909 BFGS: 161 19:40:52 -303.029843 0.3726 BFGS: 162 19:40:52 -303.042219 0.3539 BFGS: 163 19:40:52 -303.053933 0.3348 BFGS: 164 19:40:52 -303.065149 0.3152 BFGS: 165 19:40:52 -303.075803 0.2949 BFGS: 166 19:40:52 -303.085788 0.2741 BFGS: 167 19:40:52 -303.094884 0.2526 BFGS: 168 19:40:53 -303.103472 0.2304 BFGS: 169 19:40:53 -303.111356 0.2074 BFGS: 170 19:40:53 -303.118425 0.1835 BFGS: 171 19:40:53 -303.124498 0.1587 BFGS: 172 19:40:53 -303.129385 0.1330 BFGS: 173 19:40:54 -303.133775 0.1063 BFGS: 174 19:40:54 -303.137128 0.0780 BFGS: 175 19:40:54 -303.139398 0.0483 BFGS: 176 19:40:54 -303.140416 0.0184 BFGS: 177 19:40:54 -303.140472 0.0097 BFGS: 178 19:40:54 -303.140511 0.0077 BFGS: 179 19:40:54 -303.140578 0.0047 BFGS: 180 19:40:55 -303.140585 0.0046 BFGS: 181 19:40:55 -303.140580 0.0047 BFGS: 182 19:40:55 -303.140592 0.0048 BFGS: 183 19:40:55 -303.140606 0.0053 BFGS: 184 19:40:55 -303.140605 0.0058 BFGS: 185 19:40:55 -303.140609 0.0063 BFGS: 186 19:40:55 -303.140618 0.0069 BFGS: 187 19:40:55 -303.140622 0.0079 BFGS: 188 19:40:55 -303.140629 0.0112 BFGS: 189 19:40:55 -303.140817 0.0178 BFGS: 190 19:40:55 -303.141195 0.0260 BFGS: 191 19:40:56 -303.141325 0.0305 BFGS: 192 19:40:56 -303.141472 0.0328 BFGS: 193 19:40:56 -303.141878 0.0343 BFGS: 194 19:40:56 -303.142093 0.0354 BFGS: 195 19:40:56 -303.142326 0.0362 BFGS: 196 19:40:56 -303.142624 0.0372 BFGS: 197 19:40:56 -303.142860 0.0386 BFGS: 198 19:40:57 -303.142614 0.0400 BFGS: 199 19:40:57 -303.143329 0.0408 BFGS: 200 19:40:57 -303.143804 0.0416 BFGS: 201 19:40:57 -303.144071 0.0432 BFGS: 202 19:40:58 -303.144702 0.0450 BFGS: 203 19:40:58 -303.144997 0.0466 BFGS: 204 19:40:58 -303.145360 0.0479 BFGS: 205 19:40:58 -303.145668 0.0490 BFGS: 206 19:40:58 -303.145493 0.0498 BFGS: 207 19:40:58 -303.146291 0.0505 BFGS: 208 19:40:58 -303.146615 0.0510 BFGS: 209 19:40:58 -303.147097 0.0512 BFGS: 210 19:40:59 -303.147446 0.0513 BFGS: 211 19:40:59 -303.147812 0.0513 BFGS: 212 19:40:59 -303.148174 0.0511 BFGS: 213 19:40:59 -303.148765 0.0508 BFGS: 214 19:40:59 -303.148910 0.0504 BFGS: 215 19:40:59 -303.149750 0.0498 BFGS: 216 19:40:59 -303.150305 0.0492 BFGS: 217 19:40:59 -303.150914 0.0484 BFGS: 218 19:41:00 -303.151345 0.0475 BFGS: 219 19:41:00 -303.151785 0.0464 BFGS: 220 19:41:00 -303.152442 0.0453 BFGS: 221 19:41:00 -303.153109 0.0440 BFGS: 222 19:41:00 -303.153981 0.0428 BFGS: 223 19:41:00 -303.154432 0.0415 BFGS: 224 19:41:00 -303.154887 0.0401 BFGS: 225 19:41:00 -303.155487 0.0387 BFGS: 226 19:41:00 -303.155958 0.0373 BFGS: 227 19:41:01 -303.156203 0.0359 BFGS: 228 19:41:01 -303.157184 0.0345 BFGS: 229 19:41:01 -303.157666 0.0330 BFGS: 230 19:41:01 -303.158368 0.0315 BFGS: 231 19:41:01 -303.158857 0.0300 BFGS: 232 19:41:02 -303.159576 0.0285 BFGS: 233 19:41:02 -303.160192 0.0272 BFGS: 234 19:41:02 -303.161061 0.0262 BFGS: 235 19:41:02 -303.161927 0.0251 BFGS: 236 19:41:02 -303.162854 0.0241 BFGS: 237 19:41:02 -303.163368 0.0231 BFGS: 238 19:41:03 -303.164051 0.0224 BFGS: 239 19:41:03 -303.164578 0.0218 BFGS: 240 19:41:03 -303.165321 0.0210 BFGS: 241 19:41:03 -303.165865 0.0204 BFGS: 242 19:41:03 -303.166768 0.0197 BFGS: 243 19:41:03 -303.167316 0.0189 BFGS: 244 19:41:03 -303.168344 0.0187 BFGS: 245 19:41:04 -303.168696 0.0184 BFGS: 246 19:41:04 -303.169481 0.0181 BFGS: 247 19:41:04 -303.170178 0.0178 BFGS: 248 19:41:04 -303.170971 0.0175 BFGS: 249 19:41:04 -303.171560 0.0172 BFGS: 250 19:41:04 -303.172154 0.0170 BFGS: 251 19:41:05 -303.172909 0.0168 BFGS: 252 19:41:05 -303.173949 0.0166 BFGS: 253 19:41:05 -303.174781 0.0163 BFGS: 254 19:41:05 -303.175567 0.0160 BFGS: 255 19:41:06 -303.176627 0.0159 BFGS: 256 19:41:06 -303.177421 0.0157 BFGS: 257 19:41:06 -303.178091 0.0154 BFGS: 258 19:41:06 -303.179008 0.0154 BFGS: 259 19:41:06 -303.179677 0.0151 BFGS: 260 19:41:07 -303.180355 0.0149 BFGS: 261 19:41:07 -303.181322 0.0148 BFGS: 262 19:41:07 -303.182019 0.0146 BFGS: 263 19:41:08 -303.182723 0.0145 BFGS: 264 19:41:08 -303.183792 0.0144 BFGS: 265 19:41:08 -303.184667 0.0143 BFGS: 266 19:41:08 -303.185560 0.0142 BFGS: 267 19:41:09 -303.186468 0.0141 BFGS: 268 19:41:09 -303.187341 0.0140 BFGS: 269 19:41:09 -303.188104 0.0139 BFGS: 270 19:41:09 -303.189191 0.0139 BFGS: 271 19:41:10 -303.190134 0.0138 BFGS: 272 19:41:10 -303.190929 0.0142 BFGS: 273 19:41:10 -303.191749 0.0148 BFGS: 274 19:41:10 -303.192878 0.0153 BFGS: 275 19:41:11 -303.193727 0.0158 BFGS: 276 19:41:11 -303.194537 0.0163 BFGS: 277 19:41:11 -303.195370 0.0168 BFGS: 278 19:41:11 -303.196699 0.0173 BFGS: 279 19:41:11 -303.197589 0.0178 BFGS: 280 19:41:11 -303.198641 0.0183 BFGS: 281 19:41:11 -303.199923 0.0188 BFGS: 282 19:41:12 -303.200859 0.0192 BFGS: 283 19:41:12 -303.201806 0.0197 BFGS: 284 19:41:12 -303.202840 0.0201 BFGS: 285 19:41:12 -303.204000 0.0205 BFGS: 286 19:41:12 -303.205273 0.0210 BFGS: 287 19:41:12 -303.206421 0.0214 BFGS: 288 19:41:12 -303.207588 0.0219 BFGS: 289 19:41:13 -303.208701 0.0223 BFGS: 290 19:41:13 -303.209900 0.0227 BFGS: 291 19:41:13 -303.211189 0.0230 BFGS: 292 19:41:13 -303.212635 0.0234 BFGS: 293 19:41:13 -303.213729 0.0239 BFGS: 294 19:41:13 -303.215540 0.0242 BFGS: 295 19:41:13 -303.216673 0.0246 BFGS: 296 19:41:14 -303.218127 0.0250 BFGS: 297 19:41:14 -303.219445 0.0253 BFGS: 298 19:41:14 -303.220649 0.0257 BFGS: 299 19:41:14 -303.222240 0.0261 BFGS: 300 19:41:14 -303.223767 0.0265 BFGS: 301 19:41:14 -303.225032 0.0268 BFGS: 302 19:41:15 -303.226394 0.0272 BFGS: 303 19:41:15 -303.227916 0.0275 BFGS: 304 19:41:15 -303.229245 0.0279 BFGS: 305 19:41:15 -303.230807 0.0283 BFGS: 306 19:41:15 -303.232457 0.0287 BFGS: 307 19:41:15 -303.234084 0.0290 BFGS: 308 19:41:16 -303.235508 0.0294 BFGS: 309 19:41:16 -303.236945 0.0297 BFGS: 310 19:41:16 -303.238558 0.0301 BFGS: 311 19:41:16 -303.240662 0.0305 BFGS: 312 19:41:17 -303.242476 0.0308 BFGS: 313 19:41:17 -303.244005 0.0312 BFGS: 314 19:41:17 -303.245947 0.0315 BFGS: 315 19:41:18 -303.248673 0.0319 BFGS: 316 19:41:18 -303.250391 0.0322 BFGS: 317 19:41:18 -303.252215 0.0326 BFGS: 318 19:41:18 -303.253983 0.0329 BFGS: 319 19:41:18 -303.257381 0.0333 BFGS: 320 19:41:19 -303.259150 0.0336 BFGS: 321 19:41:19 -303.261090 0.0340 BFGS: 322 19:41:19 -303.262934 0.0344 BFGS: 323 19:41:19 -303.264866 0.0347 BFGS: 324 19:41:19 -303.267132 0.0352 BFGS: 325 19:41:19 -303.269430 0.0355 BFGS: 326 19:41:20 -303.271643 0.0359 BFGS: 327 19:41:20 -303.273776 0.0363 BFGS: 328 19:41:20 -303.275809 0.0367 BFGS: 329 19:41:20 -303.277841 0.0371 BFGS: 330 19:41:20 -303.279951 0.0375 BFGS: 331 19:41:20 -303.282349 0.0379 BFGS: 332 19:41:21 -303.285054 0.0383 BFGS: 333 19:41:21 -303.287497 0.0387 BFGS: 334 19:41:21 -303.289893 0.0391 BFGS: 335 19:41:21 -303.292428 0.0395 BFGS: 336 19:41:21 -303.295147 0.0399 BFGS: 337 19:41:22 -303.297690 0.0403 BFGS: 338 19:41:22 -303.300357 0.0407 BFGS: 339 19:41:22 -303.302875 0.0411 BFGS: 340 19:41:23 -303.305573 0.0415 BFGS: 341 19:41:23 -303.308299 0.0419 BFGS: 342 19:41:23 -303.310958 0.0423 BFGS: 343 19:41:23 -303.313808 0.0427 BFGS: 344 19:41:23 -303.316584 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20:11:11 -309.524806 0.0000 BFGS: 9980 20:11:11 -309.524809 0.0000 BFGS: 9981 20:11:11 -309.524806 0.0000 BFGS: 9982 20:11:12 -309.524809 0.0000 BFGS: 9983 20:11:12 -309.524804 0.0000 BFGS: 9984 20:11:12 -309.524806 0.0000 BFGS: 9985 20:11:12 -309.524807 0.0000 BFGS: 9986 20:11:13 -309.524808 0.0000 BFGS: 9987 20:11:13 -309.524808 0.0000 BFGS: 9988 20:11:13 -309.524809 0.0000 BFGS: 9989 20:11:13 -309.524805 0.0000 BFGS: 9990 20:11:14 -309.524808 0.0000 BFGS: 9991 20:11:14 -309.524806 0.0000 BFGS: 9992 20:11:14 -309.524808 0.0000 BFGS: 9993 20:11:14 -309.524806 0.0000 BFGS: 9994 20:11:14 -309.524806 0.0000 BFGS: 9995 20:11:14 -309.524809 0.0000 BFGS: 9996 20:11:14 -309.524805 0.0000 BFGS: 9997 20:11:14 -309.524810 0.0000 BFGS: 9998 20:11:14 -309.524805 0.0000 BFGS: 9999 20:11:14 -309.524807 0.0000 BFGS: 10000 20:11:14 -309.524808 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0499545991060972e-07 eV/Angstrom Maximum stress component: 2.5597662024398735e-08 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 8.78217838e-01] [5.00000000e-01 5.00000000e-01 8.78217838e-01] [0.00000000e+00 5.00000000e-01 3.74544305e-01] [5.00000000e-01 0.00000000e+00 3.74544305e-01] [8.36286695e-01 0.00000000e+00 3.49479003e-01] [1.63713305e-01 0.00000000e+00 3.49479003e-01] [3.36286695e-01 5.00000000e-01 3.49479003e-01] [6.63713305e-01 5.00000000e-01 3.49479003e-01] [1.42419119e-01 7.05151807e-01 8.81510507e-01] [8.57580881e-01 2.94848193e-01 8.81510507e-01] [1.42419119e-01 2.94848193e-01 8.81510507e-01] [8.57580881e-01 7.05151807e-01 8.81510507e-01] [6.42419119e-01 2.05151807e-01 8.81510507e-01] [3.57580881e-01 7.94848193e-01 8.81510507e-01] [6.42419119e-01 7.94848193e-01 8.81510507e-01] [3.57580881e-01 2.05151807e-01 8.81510507e-01] [7.73861582e-01 0.00000000e+00 8.44713718e-01] [2.26138418e-01 2.22687057e-35 8.44713718e-01] [2.73861582e-01 5.00000000e-01 8.44713718e-01] [7.26138418e-01 5.00000000e-01 8.44713718e-01] [5.81405891e-37 7.61350584e-01 1.97155186e-01] [0.00000000e+00 2.38649416e-01 1.97155186e-01] [5.00000000e-01 2.61350584e-01 1.97155186e-01] [5.00000000e-01 7.38649416e-01 1.97155186e-01]] cellpar = Cell([10.598040185929882, 6.564123945935123, 3.59055199757439]) forces = [[ 0.00000000e+00 0.00000000e+00 6.80521329e-09] [ 0.00000000e+00 0.00000000e+00 6.80521329e-09] [ 0.00000000e+00 0.00000000e+00 2.04995460e-07] [ 0.00000000e+00 0.00000000e+00 2.04995460e-07] [-8.11595111e-09 0.00000000e+00 2.01357284e-08] [ 8.11595111e-09 0.00000000e+00 2.01357284e-08] [-8.11595111e-09 0.00000000e+00 2.01357284e-08] [ 8.11595111e-09 0.00000000e+00 2.01357284e-08] [ 1.03676398e-07 4.55100157e-08 -5.90600403e-08] [-1.03676398e-07 -4.55100157e-08 -5.90600403e-08] [ 1.03676398e-07 -4.55100157e-08 -5.90600403e-08] [-1.03676398e-07 4.55100157e-08 -5.90600403e-08] [ 1.03676398e-07 4.55100157e-08 -5.90600403e-08] [-1.03676398e-07 -4.55100157e-08 -5.90600403e-08] [ 1.03676398e-07 -4.55100157e-08 -5.90600403e-08] [-1.03676398e-07 4.55100157e-08 -5.90600403e-08] [ 2.76628104e-08 0.00000000e+00 2.16994347e-08] [-2.76628104e-08 0.00000000e+00 2.16994347e-08] [ 2.76628104e-08 0.00000000e+00 2.16994347e-08] [-2.76628104e-08 0.00000000e+00 2.16994347e-08] [ 0.00000000e+00 7.44682101e-08 -2.96154180e-08] [ 0.00000000e+00 -7.44682101e-08 -2.96154180e-08] [ 0.00000000e+00 7.44682101e-08 -2.96154180e-08] [ 0.00000000e+00 -7.44682101e-08 -2.96154180e-08]] stress = [-4.48285308e-09 -2.18048440e-09 2.55976620e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.896867000605136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0