element(s): ['Al', 'Pt'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', '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: ['12.9952', '0.82509696', '0.40725568', '0.8202655', '0.39809635', '0.24818494', '0.83829379', '0.17669856', '0.41052557', '0.80317945', '0.024993866', '0.78128983', '0.45943242', '0.099293474', '0.49042636', '0.96846349', '0.64523092', '0.36937644', '0.84294456', '0.77939314', '0.71471928', '0.34870482', '0.91680281'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.90725568 0.5702655 0.02309635] [0.74818494 0.58829379 0.80169856] [0.91052557 0.55317945 0.64999387] [0.28128983 0.20943242 0.72429347] [0.49042636 0.21846349 0.77023092] [0.36937644 0.09294456 0.90439314] [0.21471928 0.09870482 0.54180281]] spacegroup = 88 cell = [[12.9952, 0, 0], [0, 12.9952, 0], [0, 0, 10.7223]] ========================================= Step Time Energy fmax BFGS: 0 11:04:50 -422.299684 1.9356 BFGS: 1 11:04:50 -422.953476 1.9183 BFGS: 2 11:04:50 -423.890972 1.8906 BFGS: 3 11:04:50 -424.630492 1.8656 BFGS: 4 11:04:50 -425.236261 1.8424 BFGS: 5 11:04:51 -425.750336 1.8204 BFGS: 6 11:04:51 -426.200899 1.7993 BFGS: 7 11:04:51 -426.607059 1.7789 BFGS: 8 11:04:51 -426.981472 1.7593 BFGS: 9 11:04:51 -427.332637 1.7406 BFGS: 10 11:04:51 -427.666736 1.7225 BFGS: 11 11:04:52 -427.987276 1.7053 BFGS: 12 11:04:52 -428.296991 1.6888 BFGS: 13 11:04:52 -428.597655 1.6729 BFGS: 14 11:04:52 -428.890481 1.6574 BFGS: 15 11:04:53 -429.176318 1.6422 BFGS: 16 11:04:53 -429.455724 1.6271 BFGS: 17 11:04:53 -429.729473 1.6119 BFGS: 18 11:04:53 -429.997511 1.5967 BFGS: 19 11:04:53 -430.260315 1.5815 BFGS: 20 11:04:53 -430.518105 1.5661 BFGS: 21 11:04:54 -430.771144 1.5506 BFGS: 22 11:04:55 -431.019894 1.5349 BFGS: 23 11:04:55 -431.264427 1.5192 BFGS: 24 11:04:57 -431.504811 1.5035 BFGS: 25 11:04:58 -431.741562 1.4877 BFGS: 26 11:04:58 -431.974705 1.4719 BFGS: 27 11:05:00 -432.204400 1.4562 BFGS: 28 11:05:00 -432.430622 1.4406 BFGS: 29 11:05:01 -432.653800 1.4250 BFGS: 30 11:05:01 -432.873910 1.4095 BFGS: 31 11:05:01 -433.091227 1.3940 BFGS: 32 11:05:01 -433.305498 1.3786 BFGS: 33 11:05:03 -433.516984 1.3633 BFGS: 34 11:05:04 -433.725614 1.3481 BFGS: 35 11:05:05 -433.931796 1.3329 BFGS: 36 11:05:05 -434.135305 1.3178 BFGS: 37 11:05:06 -434.336467 1.3028 BFGS: 38 11:05:06 -434.535349 1.2877 BFGS: 39 11:05:08 -434.731859 1.2729 BFGS: 40 11:05:09 -434.926206 1.2581 BFGS: 41 11:05:10 -435.118624 1.2433 BFGS: 42 11:05:11 -435.309108 1.2287 BFGS: 43 11:05:12 -435.497768 1.2141 BFGS: 44 11:05:13 -435.684714 1.1997 BFGS: 45 11:05:15 -435.870184 1.1853 BFGS: 46 11:05:16 -436.054011 1.1711 BFGS: 47 11:05:17 -436.236300 1.1571 BFGS: 48 11:05:18 -436.417375 1.1431 BFGS: 49 11:05:19 -436.597159 1.1291 BFGS: 50 11:05:20 -436.775579 1.1153 BFGS: 51 11:05:21 -436.952904 1.1014 BFGS: 52 11:05:21 -437.129004 1.0876 BFGS: 53 11:05:22 -437.303874 1.0739 BFGS: 54 11:05:23 -437.477498 1.0602 BFGS: 55 11:05:24 -437.649408 1.0466 BFGS: 56 11:05:25 -437.820515 1.0329 BFGS: 57 11:05:26 -437.990298 1.0193 BFGS: 58 11:05:27 -438.158731 1.0058 BFGS: 59 11:05:28 -438.325795 0.9923 BFGS: 60 11:05:29 -438.491351 0.9788 BFGS: 61 11:05:30 -438.655472 0.9654 BFGS: 62 11:05:30 -438.818305 0.9521 BFGS: 63 11:05:31 -438.979714 0.9388 BFGS: 64 11:05:32 -439.139691 0.9255 BFGS: 65 11:05:33 -439.298285 0.9124 BFGS: 66 11:05:33 -439.455357 0.8992 BFGS: 67 11:05:34 -439.610980 0.8861 BFGS: 68 11:05:34 -439.765150 0.8731 BFGS: 69 11:05:35 -439.917867 0.8600 BFGS: 70 11:05:35 -440.068974 0.8472 BFGS: 71 11:05:35 -440.218806 0.8343 BFGS: 72 11:05:35 -440.367203 0.8215 BFGS: 73 11:05:36 -440.514179 0.8087 BFGS: 74 11:05:37 -440.659581 0.7960 BFGS: 75 11:05:37 -440.803799 0.7834 BFGS: 76 11:05:38 -440.946650 0.7708 BFGS: 77 11:05:39 -441.088157 0.7583 BFGS: 78 11:05:40 -441.228345 0.7459 BFGS: 79 11:05:41 -441.367239 0.7335 BFGS: 80 11:05:41 -441.504859 0.7211 BFGS: 81 11:05:42 -441.641224 0.7088 BFGS: 82 11:05:43 -441.776347 0.6965 BFGS: 83 11:05:43 -441.910238 0.6842 BFGS: 84 11:05:44 -442.042899 0.6719 BFGS: 85 11:05:44 -442.174329 0.6596 BFGS: 86 11:05:45 -442.304520 0.6472 BFGS: 87 11:05:45 -442.433461 0.6348 BFGS: 88 11:05:46 -442.561134 0.6223 BFGS: 89 11:05:47 -442.687367 0.6099 BFGS: 90 11:05:47 -442.812450 0.5973 BFGS: 91 11:05:47 -442.936194 0.5847 BFGS: 92 11:05:48 -443.058572 0.5720 BFGS: 93 11:05:48 -443.179555 0.5592 BFGS: 94 11:05:49 -443.299117 0.5464 BFGS: 95 11:05:49 -443.417230 0.5336 BFGS: 96 11:05:49 -443.533715 0.5208 BFGS: 97 11:05:50 -443.648852 0.5079 BFGS: 98 11:05:51 -443.762663 0.4949 BFGS: 99 11:05:51 -443.874781 0.4820 BFGS: 100 11:05:52 -443.985357 0.4690 BFGS: 101 11:05:52 -444.094381 0.4561 BFGS: 102 11:05:52 -444.201845 0.4432 BFGS: 103 11:05:53 -444.307744 0.4303 BFGS: 104 11:05:53 -444.412075 0.4174 BFGS: 105 11:05:54 -444.514837 0.4046 BFGS: 106 11:05:55 -444.616033 0.3917 BFGS: 107 11:05:55 -444.715545 0.3790 BFGS: 108 11:05:57 -444.813636 0.3662 BFGS: 109 11:05:58 -444.910022 0.3535 BFGS: 110 11:05:59 -445.005050 0.3406 BFGS: 111 11:06:00 -445.098566 0.3278 BFGS: 112 11:06:01 -445.190597 0.3150 BFGS: 113 11:06:02 -445.281349 0.3021 BFGS: 114 11:06:03 -445.370539 0.2892 BFGS: 115 11:06:04 -445.458371 0.2764 BFGS: 116 11:06:04 -445.545035 0.2662 BFGS: 117 11:06:05 -445.630224 0.2645 BFGS: 118 11:06:06 -445.714359 0.2625 BFGS: 119 11:06:06 -445.797259 0.2604 BFGS: 120 11:06:07 -445.879218 0.2580 BFGS: 121 11:06:08 -445.960169 0.2555 BFGS: 122 11:06:09 -446.040154 0.2528 BFGS: 123 11:06:09 -446.119204 0.2499 BFGS: 124 11:06:10 -446.197014 0.2468 BFGS: 125 11:06:10 -446.274243 0.2435 BFGS: 126 11:06:11 -446.350590 0.2400 BFGS: 127 11:06:12 -446.426058 0.2362 BFGS: 128 11:06:13 -446.500657 0.2322 BFGS: 129 11:06:13 -446.574399 0.2278 BFGS: 130 11:06:14 -446.647306 0.2231 BFGS: 131 11:06:14 -446.719413 0.2180 BFGS: 132 11:06:15 -446.790763 0.2142 BFGS: 133 11:06:16 -446.861420 0.2218 BFGS: 134 11:06:16 -446.931465 0.2298 BFGS: 135 11:06:17 -447.001005 0.2382 BFGS: 136 11:06:17 -447.070173 0.2468 BFGS: 137 11:06:17 -447.139137 0.2557 BFGS: 138 11:06:18 -447.207986 0.2647 BFGS: 139 11:06:19 -447.277180 0.2737 BFGS: 140 11:06:20 -447.346891 0.2825 BFGS: 141 11:06:20 -447.417411 0.2911 BFGS: 142 11:06:21 -447.489029 0.2993 BFGS: 143 11:06:21 -447.561994 0.3070 BFGS: 144 11:06:22 -447.636334 0.3143 BFGS: 145 11:06:23 -447.712616 0.3213 BFGS: 146 11:06:23 -447.790467 0.3282 BFGS: 147 11:06:24 -447.869927 0.3351 BFGS: 148 11:06:24 -447.950154 0.3421 BFGS: 149 11:06:25 -448.031860 0.3494 BFGS: 150 11:06:25 -448.114865 0.3570 BFGS: 151 11:06:25 -448.199976 0.3648 BFGS: 152 11:06:26 -448.288270 0.3724 BFGS: 153 11:06:26 -448.381538 0.3797 BFGS: 154 11:06:26 -448.483033 0.3856 BFGS: 155 11:06:27 -448.598494 0.3891 BFGS: 156 11:06:28 -448.743297 0.3856 BFGS: 157 11:06:28 -448.937090 0.3874 BFGS: 158 11:06:29 -449.142382 0.3963 BFGS: 159 11:06:29 -449.376664 0.4630 BFGS: 160 11:06:30 -449.576237 0.5191 BFGS: 161 11:06:31 -449.736571 0.5399 BFGS: 162 11:06:31 -449.879081 0.5346 BFGS: 163 11:06:32 -450.015404 0.5158 BFGS: 164 11:06:32 -450.149675 0.4902 BFGS: 165 11:06:33 -450.283807 0.4616 BFGS: 166 11:06:33 -450.418489 0.4328 BFGS: 167 11:06:34 -450.554413 0.4045 BFGS: 168 11:06:35 -450.691918 0.3773 BFGS: 169 11:06:36 -450.831412 0.3516 BFGS: 170 11:06:37 -450.972569 0.3407 BFGS: 171 11:06:37 -451.115732 0.3362 BFGS: 172 11:06:38 -451.260794 0.3317 BFGS: 173 11:06:38 -451.408231 0.3273 BFGS: 174 11:06:39 -451.557438 0.3227 BFGS: 175 11:06:39 -451.707924 0.3178 BFGS: 176 11:06:40 -451.859568 0.3128 BFGS: 177 11:06:41 -452.010945 0.3074 BFGS: 178 11:06:42 -452.160411 0.3040 BFGS: 179 11:06:42 -452.306789 0.2986 BFGS: 180 11:06:43 -452.448676 0.2895 BFGS: 181 11:06:43 -452.584474 0.2813 BFGS: 182 11:06:44 -452.713109 0.2799 BFGS: 183 11:06:44 -452.834023 0.2840 BFGS: 184 11:06:45 -452.946442 0.2856 BFGS: 185 11:06:45 -453.050839 0.2852 BFGS: 186 11:06:46 -453.147945 0.2831 BFGS: 187 11:06:46 -453.238680 0.2801 BFGS: 188 11:06:47 -453.324581 0.2768 BFGS: 189 11:06:47 -453.407059 0.2734 BFGS: 190 11:06:47 -453.487614 0.2702 BFGS: 191 11:06:48 -453.567158 0.2672 BFGS: 192 11:06:48 -453.646343 0.2644 BFGS: 193 11:06:48 -453.724242 0.2623 BFGS: 194 11:06:49 -453.800796 0.2609 BFGS: 195 11:06:49 -453.875530 0.2609 BFGS: 196 11:06:49 -453.948136 0.2624 BFGS: 197 11:06:50 -454.018530 0.2653 BFGS: 198 11:06:50 -454.086798 0.2694 BFGS: 199 11:06:51 -454.153122 0.2740 BFGS: 200 11:06:51 -454.217745 0.2787 BFGS: 201 11:06:51 -454.280963 0.2829 BFGS: 202 11:06:52 -454.343260 0.2864 BFGS: 203 11:06:52 -454.404889 0.2891 BFGS: 204 11:06:53 -454.466049 0.2910 BFGS: 205 11:06:53 -454.527059 0.2920 BFGS: 206 11:06:53 -454.588466 0.2921 BFGS: 207 11:06:53 -454.650090 0.2913 BFGS: 208 11:06:53 -454.712373 0.2897 BFGS: 209 11:06:53 -454.775322 0.2874 BFGS: 210 11:06:53 -454.839571 0.2837 BFGS: 211 11:06:53 -454.904448 0.2790 BFGS: 212 11:06:54 -454.970204 0.2750 BFGS: 213 11:06:54 -455.036919 0.2720 BFGS: 214 11:06:54 -455.104426 0.2679 BFGS: 215 11:06:54 -455.172419 0.2627 BFGS: 216 11:06:54 -455.241285 0.2565 BFGS: 217 11:06:54 -455.310282 0.2507 BFGS: 218 11:06:54 -455.380067 0.2468 BFGS: 219 11:06:55 -455.450114 0.2413 BFGS: 220 11:06:55 -455.520074 0.2338 BFGS: 221 11:06:55 -455.589560 0.2243 BFGS: 222 11:06:55 -455.658249 0.2127 BFGS: 223 11:06:55 -455.725240 0.1991 BFGS: 224 11:06:55 -455.790582 0.1834 BFGS: 225 11:06:55 -455.854109 0.1743 BFGS: 226 11:06:55 -455.915779 0.1694 BFGS: 227 11:06:56 -455.977153 0.1782 BFGS: 228 11:06:56 -456.040858 0.1907 BFGS: 229 11:06:56 -456.118437 0.2017 BFGS: 230 11:06:56 -456.182846 0.1880 BFGS: 231 11:06:57 -456.270749 0.1466 BFGS: 232 11:06:57 -456.315866 0.1190 BFGS: 233 11:06:58 -456.347260 0.1138 BFGS: 234 11:06:58 -456.373206 0.0915 BFGS: 235 11:06:58 -456.392619 0.0704 BFGS: 236 11:06:59 -456.406863 0.0722 BFGS: 237 11:06:59 -456.418858 0.0754 BFGS: 238 11:06:59 -456.429668 0.0812 BFGS: 239 11:06:59 -456.440507 0.0779 BFGS: 240 11:07:00 -456.452388 0.0724 BFGS: 241 11:07:00 -456.463006 0.0479 BFGS: 242 11:07:00 -456.468169 0.0366 BFGS: 243 11:07:01 -456.470764 0.0358 BFGS: 244 11:07:01 -456.472085 0.0298 BFGS: 245 11:07:01 -456.473751 0.0198 BFGS: 246 11:07:01 -456.475661 0.0167 BFGS: 247 11:07:01 -456.476899 0.0168 BFGS: 248 11:07:02 -456.477397 0.0156 BFGS: 249 11:07:02 -456.477665 0.0160 BFGS: 250 11:07:02 -456.477889 0.0156 BFGS: 251 11:07:02 -456.478028 0.0148 BFGS: 252 11:07:02 -456.478091 0.0141 BFGS: 253 11:07:02 -456.478137 0.0138 BFGS: 254 11:07:03 -456.478205 0.0138 BFGS: 255 11:07:03 -456.478282 0.0143 BFGS: 256 11:07:04 -456.478336 0.0151 BFGS: 257 11:07:04 -456.478362 0.0156 BFGS: 258 11:07:04 -456.478387 0.0160 BFGS: 259 11:07:04 -456.478435 0.0164 BFGS: 260 11:07:04 -456.478533 0.0168 BFGS: 261 11:07:05 -456.478691 0.0170 BFGS: 262 11:07:05 -456.478855 0.0166 BFGS: 263 11:07:05 -456.478962 0.0158 BFGS: 264 11:07:05 -456.479033 0.0152 BFGS: 265 11:07:05 -456.479126 0.0145 BFGS: 266 11:07:06 -456.479308 0.0137 BFGS: 267 11:07:06 -456.479613 0.0130 BFGS: 268 11:07:06 -456.479986 0.0147 BFGS: 269 11:07:06 -456.480314 0.0170 BFGS: 270 11:07:06 -456.480599 0.0161 BFGS: 271 11:07:06 -456.480967 0.0162 BFGS: 272 11:07:06 -456.481456 0.0171 BFGS: 273 11:07:07 -456.482120 0.0177 BFGS: 274 11:07:07 -456.482640 0.0178 BFGS: 275 11:07:07 -456.483201 0.0176 BFGS: 276 11:07:07 -456.483764 0.0180 BFGS: 277 11:07:07 -456.484325 0.0200 BFGS: 278 11:07:07 -456.484896 0.0218 BFGS: 279 11:07:08 -456.485495 0.0233 BFGS: 280 11:07:08 -456.486134 0.0245 BFGS: 281 11:07:08 -456.486820 0.0255 BFGS: 282 11:07:09 -456.487557 0.0262 BFGS: 283 11:07:09 -456.488176 0.0267 BFGS: 284 11:07:09 -456.489123 0.0271 BFGS: 285 11:07:09 -456.489917 0.0273 BFGS: 286 11:07:10 -456.490876 0.0274 BFGS: 287 11:07:10 -456.491819 0.0275 BFGS: 288 11:07:11 -456.492842 0.0276 BFGS: 289 11:07:11 -456.493874 0.0275 BFGS: 290 11:07:12 -456.494957 0.0273 BFGS: 291 11:07:12 -456.496049 0.0273 BFGS: 292 11:07:12 -456.497177 0.0272 BFGS: 293 11:07:13 -456.498306 0.0269 BFGS: 294 11:07:13 -456.499459 0.0265 BFGS: 295 11:07:14 -456.500597 0.0259 BFGS: 296 11:07:14 -456.501750 0.0250 BFGS: 297 11:07:14 -456.502697 0.0240 BFGS: 298 11:07:15 -456.503713 0.0230 BFGS: 299 11:07:15 -456.504914 0.0215 BFGS: 300 11:07:15 -456.505835 0.0201 BFGS: 301 11:07:16 -456.507067 0.0194 BFGS: 302 11:07:16 -456.507738 0.0193 BFGS: 303 11:07:16 -456.508671 0.0191 BFGS: 304 11:07:17 -456.509370 0.0183 BFGS: 305 11:07:17 -456.510110 0.0167 BFGS: 306 11:07:17 -456.510689 0.0133 BFGS: 307 11:07:18 -456.511084 0.0133 BFGS: 308 11:07:18 -456.511734 0.0112 BFGS: 309 11:07:18 -456.512021 0.0089 BFGS: 310 11:07:19 -456.512219 0.0066 BFGS: 311 11:07:19 -456.512290 0.0058 BFGS: 312 11:07:20 -456.512425 0.0053 BFGS: 313 11:07:20 -456.512519 0.0051 BFGS: 314 11:07:21 -456.512594 0.0056 BFGS: 315 11:07:21 -456.512648 0.0057 BFGS: 316 11:07:21 -456.512719 0.0054 BFGS: 317 11:07:21 -456.512803 0.0045 BFGS: 318 11:07:22 -456.512869 0.0048 BFGS: 319 11:07:22 -456.512905 0.0047 BFGS: 320 11:07:22 -456.512931 0.0042 BFGS: 321 11:07:22 -456.512972 0.0035 BFGS: 322 11:07:22 -456.513036 0.0030 BFGS: 323 11:07:22 -456.513099 0.0029 BFGS: 324 11:07:23 -456.513256 0.0026 BFGS: 325 11:07:23 -456.513268 0.0022 BFGS: 326 11:07:23 -456.513273 0.0019 BFGS: 327 11:07:23 -456.513280 0.0010 BFGS: 328 11:07:24 -456.513284 0.0008 BFGS: 329 11:07:25 -456.513286 0.0008 BFGS: 330 11:07:25 -456.513287 0.0008 BFGS: 331 11:07:25 -456.513288 0.0006 BFGS: 332 11:07:25 -456.513290 0.0005 BFGS: 333 11:07:26 -456.513291 0.0005 BFGS: 334 11:07:26 -456.513292 0.0004 BFGS: 335 11:07:26 -456.513292 0.0004 BFGS: 336 11:07:26 -456.513292 0.0004 BFGS: 337 11:07:26 -456.513293 0.0003 BFGS: 338 11:07:27 -456.513293 0.0001 BFGS: 339 11:07:27 -456.513293 0.0001 BFGS: 340 11:07:27 -456.513293 0.0001 BFGS: 341 11:07:27 -456.513293 0.0001 BFGS: 342 11:07:28 -456.513293 0.0001 BFGS: 343 11:07:28 -456.513293 0.0000 BFGS: 344 11:07:28 -456.513293 0.0000 BFGS: 345 11:07:29 -456.513293 0.0000 BFGS: 346 11:07:29 -456.513293 0.0000 BFGS: 347 11:07:29 -456.513293 0.0000 BFGS: 348 11:07:29 -456.513293 0.0000 BFGS: 349 11:07:30 -456.513293 0.0000 BFGS: 350 11:07:30 -456.513293 0.0000 BFGS: 351 11:07:30 -456.513293 0.0000 BFGS: 352 11:07:31 -456.513293 0.0000 BFGS: 353 11:07:31 -456.513293 0.0000 BFGS: 354 11:07:31 -456.513293 0.0000 BFGS: 355 11:07:31 -456.513293 0.0000 BFGS: 356 11:07:31 -456.513293 0.0000 BFGS: 357 11:07:31 -456.513293 0.0000 BFGS: 358 11:07:32 -456.513293 0.0000 BFGS: 359 11:07:32 -456.513293 0.0000 BFGS: 360 11:07:32 -456.513293 0.0000 BFGS: 361 11:07:32 -456.513293 0.0000 BFGS: 362 11:07:32 -456.513293 0.0000 BFGS: 363 11:07:32 -456.513293 0.0000 BFGS: 364 11:07:32 -456.513293 0.0000 BFGS: 365 11:07:32 -456.513293 0.0000 BFGS: 366 11:07:32 -456.513293 0.0000 BFGS: 367 11:07:32 -456.513293 0.0000 BFGS: 368 11:07:32 -456.513293 0.0000 BFGS: 369 11:07:32 -456.513293 0.0000 BFGS: 370 11:07:33 -456.513293 0.0000 BFGS: 371 11:07:33 -456.513293 0.0000 BFGS: 372 11:07:33 -456.513293 0.0000 Minimization converged after 372 steps. Maximum force component: 8.428952545701603e-09 eV/Angstrom Maximum stress component: 5.1455029542044776e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[4.71957535e-33 0.00000000e+00 2.31034666e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.37973568e-32 7.50000000e-01] [9.35045252e-01 5.72715392e-01 9.83891646e-01] [5.64954748e-01 9.27284608e-01 4.83891646e-01] [4.27284608e-01 4.35045252e-01 2.33891646e-01] [7.27153921e-02 6.49547483e-02 7.33891646e-01] [6.49547483e-02 9.27284608e-01 2.66108354e-01] [4.35045252e-01 5.72715392e-01 7.66108354e-01] [5.72715392e-01 6.49547483e-02 1.61083543e-02] [9.27284608e-01 4.35045252e-01 5.16108354e-01] [4.35045252e-01 7.27153921e-02 4.83891646e-01] [6.49547483e-02 4.27284608e-01 9.83891646e-01] [9.27284608e-01 9.35045252e-01 7.33891646e-01] [5.72715392e-01 5.64954748e-01 2.33891646e-01] [5.64954748e-01 4.27284608e-01 7.66108354e-01] [9.35045252e-01 7.27153921e-02 2.66108354e-01] [7.27153921e-02 5.64954748e-01 5.16108354e-01] [4.27284608e-01 9.35045252e-01 1.61083543e-02] [7.78117441e-01 5.93000689e-01 8.49718527e-01] [7.21882559e-01 9.06999311e-01 3.49718527e-01] [4.06999311e-01 2.78117441e-01 9.97185273e-02] [9.30006894e-02 2.21882559e-01 5.99718527e-01] [2.21882559e-01 9.06999311e-01 4.00281473e-01] [2.78117441e-01 5.93000689e-01 9.00281473e-01] [5.93000689e-01 2.21882559e-01 1.50281473e-01] [9.06999311e-01 2.78117441e-01 6.50281473e-01] [2.78117441e-01 9.30006894e-02 3.49718527e-01] [2.21882559e-01 4.06999311e-01 8.49718527e-01] [9.06999311e-01 7.78117441e-01 5.99718527e-01] [5.93000689e-01 7.21882559e-01 9.97185273e-02] [7.21882559e-01 4.06999311e-01 9.00281473e-01] [7.78117441e-01 9.30006894e-02 4.00281473e-01] [9.30006894e-02 7.21882559e-01 6.50281473e-01] [4.06999311e-01 7.78117441e-01 1.50281473e-01] [9.19183536e-01 5.90521286e-01 6.82510687e-01] [5.80816464e-01 9.09478714e-01 1.82510687e-01] [4.09478714e-01 4.19183536e-01 9.32510687e-01] [9.05212865e-02 8.08164635e-02 4.32510687e-01] [8.08164635e-02 9.09478714e-01 5.67489313e-01] [4.19183536e-01 5.90521286e-01 6.74893126e-02] [5.90521286e-01 8.08164635e-02 3.17489313e-01] [9.09478714e-01 4.19183536e-01 8.17489313e-01] [4.19183536e-01 9.05212865e-02 1.82510687e-01] [8.08164635e-02 4.09478714e-01 6.82510687e-01] [9.09478714e-01 9.19183536e-01 4.32510687e-01] [5.90521286e-01 5.80816464e-01 9.32510687e-01] [5.80816464e-01 4.09478714e-01 6.74893126e-02] [9.19183536e-01 9.05212865e-02 5.67489313e-01] [9.05212865e-02 5.80816464e-01 8.17489313e-01] [4.09478714e-01 9.19183536e-01 3.17489313e-01] [2.42104047e-01 2.19426092e-01 7.65385296e-01] [2.57895953e-01 2.80573908e-01 2.65385296e-01] [7.80573908e-01 7.42104047e-01 1.53852960e-02] [7.19426092e-01 7.57895953e-01 5.15385296e-01] [7.57895953e-01 2.80573908e-01 4.84614704e-01] [7.42104047e-01 2.19426092e-01 9.84614704e-01] [2.19426092e-01 7.57895953e-01 2.34614704e-01] [2.80573908e-01 7.42104047e-01 7.34614704e-01] [7.42104047e-01 7.19426092e-01 2.65385296e-01] [7.57895953e-01 7.80573908e-01 7.65385296e-01] [2.80573908e-01 2.42104047e-01 5.15385296e-01] [2.19426092e-01 2.57895953e-01 1.53852960e-02] [2.57895953e-01 7.80573908e-01 9.84614704e-01] [2.42104047e-01 7.19426092e-01 4.84614704e-01] [7.19426092e-01 2.57895953e-01 7.34614704e-01] [7.80573908e-01 2.42104047e-01 2.34614704e-01] [4.33929011e-01 1.83973495e-01 6.76652883e-01] [6.60709893e-02 3.16026505e-01 1.76652883e-01] [8.16026505e-01 9.33929011e-01 9.26652883e-01] [6.83973495e-01 5.66070989e-01 4.26652883e-01] [5.66070989e-01 3.16026505e-01 5.73347117e-01] [9.33929011e-01 1.83973495e-01 7.33471165e-02] [1.83973495e-01 5.66070989e-01 3.23347117e-01] [3.16026505e-01 9.33929011e-01 8.23347117e-01] [9.33929011e-01 6.83973495e-01 1.76652883e-01] [5.66070989e-01 8.16026505e-01 6.76652883e-01] [3.16026505e-01 4.33929011e-01 4.26652883e-01] [1.83973495e-01 6.60709893e-02 9.26652883e-01] [6.60709893e-02 8.16026505e-01 7.33471165e-02] [4.33929011e-01 6.83973495e-01 5.73347117e-01] [6.83973495e-01 6.60709893e-02 8.23347117e-01] [8.16026505e-01 4.33929011e-01 3.23347117e-01] [3.85230241e-01 1.29440959e-01 9.22251644e-01] [1.14769759e-01 3.70559041e-01 4.22251644e-01] [8.70559041e-01 8.85230241e-01 1.72251644e-01] [6.29440959e-01 6.14769759e-01 6.72251644e-01] [6.14769759e-01 3.70559041e-01 3.27748356e-01] [8.85230241e-01 1.29440959e-01 8.27748356e-01] [1.29440959e-01 6.14769759e-01 7.77483558e-02] [3.70559041e-01 8.85230241e-01 5.77748356e-01] [8.85230241e-01 6.29440959e-01 4.22251644e-01] [6.14769759e-01 8.70559041e-01 9.22251644e-01] [3.70559041e-01 3.85230241e-01 6.72251644e-01] [1.29440959e-01 1.14769759e-01 1.72251644e-01] [1.14769759e-01 8.70559041e-01 8.27748356e-01] [3.85230241e-01 6.29440959e-01 3.27748356e-01] [6.29440959e-01 1.14769759e-01 5.77748356e-01] [8.70559041e-01 3.85230241e-01 7.77483558e-02] [2.54086384e-01 4.13618886e-02 6.14221795e-01] [2.45913616e-01 4.58638111e-01 1.14221795e-01] [9.58638111e-01 7.54086384e-01 8.64221795e-01] [5.41361889e-01 7.45913616e-01 3.64221795e-01] [7.45913616e-01 4.58638111e-01 6.35778205e-01] [7.54086384e-01 4.13618886e-02 1.35778205e-01] [4.13618886e-02 7.45913616e-01 3.85778205e-01] [4.58638111e-01 7.54086384e-01 8.85778205e-01] [7.54086384e-01 5.41361889e-01 1.14221795e-01] [7.45913616e-01 9.58638111e-01 6.14221795e-01] [4.58638111e-01 2.54086384e-01 3.64221795e-01] [4.13618886e-02 2.45913616e-01 8.64221795e-01] [2.45913616e-01 9.58638111e-01 1.35778205e-01] [2.54086384e-01 5.41361889e-01 6.35778205e-01] [5.41361889e-01 2.45913616e-01 8.85778205e-01] [9.58638111e-01 2.54086384e-01 3.85778205e-01]] cellpar = Cell([[13.49396090196903, -2.1877112904415454e-19, 2.0993757121068283e-36], [2.187711290441518e-19, 13.493960901969015, -1.2650629738412798e-18], [-2.557082534239246e-37, -1.0464466691363958e-18, 11.086617720657287]]) forces = [[ 7.48466593e-31 -3.32651819e-31 1.02489835e-31] [-3.32651819e-31 -6.65303638e-31 6.23724202e-50] [ 3.32651819e-31 4.98977729e-31 3.75796063e-31] [ 9.77164719e-31 -4.80884315e-50 3.41632785e-31] [ 3.61954461e-09 7.95926321e-10 4.64656634e-09] [-3.61954461e-09 -7.95926321e-10 4.64656634e-09] [-7.95926321e-10 3.61954461e-09 4.64656634e-09] [ 7.95926321e-10 -3.61954461e-09 4.64656634e-09] [-3.61954461e-09 -7.95926321e-10 -4.64656634e-09] [ 3.61954461e-09 7.95926321e-10 -4.64656634e-09] [ 7.95926321e-10 -3.61954461e-09 -4.64656634e-09] [-7.95926321e-10 3.61954461e-09 -4.64656634e-09] [ 3.61954461e-09 7.95926321e-10 4.64656634e-09] [-3.61954461e-09 -7.95926321e-10 4.64656634e-09] [-7.95926321e-10 3.61954461e-09 4.64656634e-09] [ 7.95926321e-10 -3.61954461e-09 4.64656634e-09] [-3.61954461e-09 -7.95926321e-10 -4.64656634e-09] [ 3.61954461e-09 7.95926321e-10 -4.64656634e-09] [ 7.95926321e-10 -3.61954461e-09 -4.64656634e-09] [-7.95926321e-10 3.61954461e-09 -4.64656634e-09] [-1.47503989e-09 -2.94584070e-09 4.55578446e-09] [ 1.47503989e-09 2.94584070e-09 4.55578446e-09] [ 2.94584070e-09 -1.47503989e-09 4.55578446e-09] [-2.94584070e-09 1.47503989e-09 4.55578446e-09] [ 1.47503989e-09 2.94584070e-09 -4.55578446e-09] [-1.47503989e-09 -2.94584070e-09 -4.55578446e-09] [-2.94584070e-09 1.47503989e-09 -4.55578446e-09] [ 2.94584070e-09 -1.47503989e-09 -4.55578446e-09] [-1.47503989e-09 -2.94584070e-09 4.55578446e-09] [ 1.47503989e-09 2.94584070e-09 4.55578446e-09] [ 2.94584070e-09 -1.47503989e-09 4.55578446e-09] [-2.94584070e-09 1.47503989e-09 4.55578446e-09] [ 1.47503989e-09 2.94584070e-09 -4.55578446e-09] [-1.47503989e-09 -2.94584070e-09 -4.55578446e-09] [-2.94584070e-09 1.47503989e-09 -4.55578446e-09] [ 2.94584070e-09 -1.47503989e-09 -4.55578446e-09] [ 7.40363986e-10 2.99743994e-09 -1.75611987e-09] [-7.40363986e-10 -2.99743994e-09 -1.75611987e-09] [-2.99743994e-09 7.40363986e-10 -1.75611987e-09] [ 2.99743994e-09 -7.40363986e-10 -1.75611987e-09] [-7.40363986e-10 -2.99743994e-09 1.75611987e-09] [ 7.40363986e-10 2.99743994e-09 1.75611987e-09] [ 2.99743994e-09 -7.40363986e-10 1.75611987e-09] [-2.99743994e-09 7.40363986e-10 1.75611987e-09] [ 7.40363986e-10 2.99743994e-09 -1.75611987e-09] [-7.40363986e-10 -2.99743994e-09 -1.75611987e-09] [-2.99743994e-09 7.40363986e-10 -1.75611987e-09] [ 2.99743994e-09 -7.40363986e-10 -1.75611987e-09] [-7.40363986e-10 -2.99743994e-09 1.75611987e-09] [ 7.40363986e-10 2.99743994e-09 1.75611987e-09] [ 2.99743994e-09 -7.40363986e-10 1.75611987e-09] [-2.99743994e-09 7.40363986e-10 1.75611987e-09] [ 4.06126038e-09 -7.08836261e-09 -1.68730178e-09] [-4.06126038e-09 7.08836261e-09 -1.68730178e-09] [ 7.08836261e-09 4.06126038e-09 -1.68730178e-09] [-7.08836261e-09 -4.06126038e-09 -1.68730178e-09] [-4.06126038e-09 7.08836261e-09 1.68730178e-09] [ 4.06126038e-09 -7.08836261e-09 1.68730178e-09] [-7.08836261e-09 -4.06126038e-09 1.68730178e-09] [ 7.08836261e-09 4.06126038e-09 1.68730178e-09] [ 4.06126038e-09 -7.08836261e-09 -1.68730178e-09] [-4.06126038e-09 7.08836261e-09 -1.68730178e-09] [ 7.08836261e-09 4.06126038e-09 -1.68730178e-09] [-7.08836261e-09 -4.06126038e-09 -1.68730178e-09] [-4.06126038e-09 7.08836261e-09 1.68730178e-09] [ 4.06126038e-09 -7.08836261e-09 1.68730178e-09] [-7.08836261e-09 -4.06126038e-09 1.68730178e-09] [ 7.08836261e-09 4.06126038e-09 1.68730178e-09] [-2.94448173e-09 -8.42895255e-09 -2.62435233e-09] [ 2.94448173e-09 8.42895255e-09 -2.62435233e-09] [ 8.42895255e-09 -2.94448173e-09 -2.62435233e-09] [-8.42895255e-09 2.94448173e-09 -2.62435233e-09] [ 2.94448173e-09 8.42895255e-09 2.62435233e-09] [-2.94448173e-09 -8.42895255e-09 2.62435233e-09] [-8.42895255e-09 2.94448173e-09 2.62435233e-09] [ 8.42895255e-09 -2.94448173e-09 2.62435233e-09] [-2.94448173e-09 -8.42895255e-09 -2.62435233e-09] [ 2.94448173e-09 8.42895255e-09 -2.62435233e-09] [ 8.42895255e-09 -2.94448173e-09 -2.62435233e-09] [-8.42895255e-09 2.94448173e-09 -2.62435233e-09] [ 2.94448173e-09 8.42895255e-09 2.62435233e-09] [-2.94448173e-09 -8.42895255e-09 2.62435233e-09] [-8.42895255e-09 2.94448173e-09 2.62435233e-09] [ 8.42895255e-09 -2.94448173e-09 2.62435233e-09] [-1.33451615e-09 -2.15654165e-09 -5.39045030e-09] [ 1.33451615e-09 2.15654165e-09 -5.39045030e-09] [ 2.15654165e-09 -1.33451615e-09 -5.39045030e-09] [-2.15654165e-09 1.33451615e-09 -5.39045030e-09] [ 1.33451615e-09 2.15654165e-09 5.39045030e-09] [-1.33451615e-09 -2.15654165e-09 5.39045030e-09] [-2.15654165e-09 1.33451615e-09 5.39045030e-09] [ 2.15654165e-09 -1.33451615e-09 5.39045030e-09] [-1.33451615e-09 -2.15654165e-09 -5.39045030e-09] [ 1.33451615e-09 2.15654165e-09 -5.39045030e-09] [ 2.15654165e-09 -1.33451615e-09 -5.39045030e-09] [-2.15654165e-09 1.33451615e-09 -5.39045030e-09] [ 1.33451615e-09 2.15654165e-09 5.39045030e-09] [-1.33451615e-09 -2.15654165e-09 5.39045030e-09] [-2.15654165e-09 1.33451615e-09 5.39045030e-09] [ 2.15654165e-09 -1.33451615e-09 5.39045030e-09] [ 3.29346904e-10 4.26260213e-09 -1.27325549e-09] [-3.29346904e-10 -4.26260213e-09 -1.27325549e-09] [-4.26260213e-09 3.29346904e-10 -1.27325549e-09] [ 4.26260213e-09 -3.29346904e-10 -1.27325549e-09] [-3.29346904e-10 -4.26260213e-09 1.27325549e-09] [ 3.29346904e-10 4.26260213e-09 1.27325549e-09] [ 4.26260213e-09 -3.29346904e-10 1.27325549e-09] [-4.26260213e-09 3.29346904e-10 1.27325549e-09] [ 3.29346904e-10 4.26260213e-09 -1.27325549e-09] [-3.29346904e-10 -4.26260213e-09 -1.27325549e-09] [-4.26260213e-09 3.29346904e-10 -1.27325549e-09] [ 4.26260213e-09 -3.29346904e-10 -1.27325549e-09] [-3.29346904e-10 -4.26260213e-09 1.27325549e-09] [ 3.29346904e-10 4.26260213e-09 1.27325549e-09] [ 4.26260213e-09 -3.29346904e-10 1.27325549e-09] [-4.26260213e-09 3.29346904e-10 1.27325549e-09]] stress = [-5.14550295e-11 -5.14550295e-11 4.83339751e-12 -9.45644783e-30 -3.29565643e-34 5.41541261e-34] energy per atom = -3.935459423619657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0