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 13:36:03 -422.299684 1.9356 BFGS: 1 13:36:03 -422.953476 1.9183 BFGS: 2 13:36:03 -423.890972 1.8906 BFGS: 3 13:36:03 -424.630492 1.8656 BFGS: 4 13:36:03 -425.236261 1.8424 BFGS: 5 13:36:03 -425.750336 1.8204 BFGS: 6 13:36:03 -426.200899 1.7993 BFGS: 7 13:36:03 -426.607059 1.7789 BFGS: 8 13:36:04 -426.981472 1.7593 BFGS: 9 13:36:04 -427.332637 1.7406 BFGS: 10 13:36:04 -427.666736 1.7225 BFGS: 11 13:36:04 -427.987276 1.7053 BFGS: 12 13:36:04 -428.296991 1.6888 BFGS: 13 13:36:04 -428.597655 1.6729 BFGS: 14 13:36:04 -428.890481 1.6574 BFGS: 15 13:36:04 -429.176318 1.6422 BFGS: 16 13:36:04 -429.455724 1.6271 BFGS: 17 13:36:04 -429.729473 1.6119 BFGS: 18 13:36:04 -429.997511 1.5967 BFGS: 19 13:36:04 -430.260315 1.5815 BFGS: 20 13:36:04 -430.518105 1.5661 BFGS: 21 13:36:04 -430.771144 1.5506 BFGS: 22 13:36:04 -431.019894 1.5349 BFGS: 23 13:36:04 -431.264427 1.5192 BFGS: 24 13:36:04 -431.504811 1.5035 BFGS: 25 13:36:04 -431.741562 1.4877 BFGS: 26 13:36:04 -431.974705 1.4719 BFGS: 27 13:36:04 -432.204400 1.4562 BFGS: 28 13:36:04 -432.430622 1.4406 BFGS: 29 13:36:04 -432.653800 1.4250 BFGS: 30 13:36:05 -432.873910 1.4095 BFGS: 31 13:36:05 -433.091227 1.3940 BFGS: 32 13:36:05 -433.305498 1.3786 BFGS: 33 13:36:05 -433.516984 1.3633 BFGS: 34 13:36:05 -433.725614 1.3481 BFGS: 35 13:36:05 -433.931796 1.3329 BFGS: 36 13:36:05 -434.135305 1.3178 BFGS: 37 13:36:05 -434.336467 1.3028 BFGS: 38 13:36:05 -434.535349 1.2877 BFGS: 39 13:36:05 -434.731859 1.2729 BFGS: 40 13:36:05 -434.926206 1.2581 BFGS: 41 13:36:05 -435.118624 1.2433 BFGS: 42 13:36:05 -435.309108 1.2287 BFGS: 43 13:36:05 -435.497768 1.2141 BFGS: 44 13:36:05 -435.684714 1.1997 BFGS: 45 13:36:05 -435.870184 1.1853 BFGS: 46 13:36:05 -436.054011 1.1711 BFGS: 47 13:36:06 -436.236300 1.1571 BFGS: 48 13:36:06 -436.417375 1.1431 BFGS: 49 13:36:06 -436.597159 1.1291 BFGS: 50 13:36:06 -436.775579 1.1153 BFGS: 51 13:36:06 -436.952904 1.1014 BFGS: 52 13:36:06 -437.129004 1.0876 BFGS: 53 13:36:06 -437.303874 1.0739 BFGS: 54 13:36:07 -437.477498 1.0602 BFGS: 55 13:36:07 -437.649408 1.0466 BFGS: 56 13:36:07 -437.820515 1.0329 BFGS: 57 13:36:08 -437.990298 1.0193 BFGS: 58 13:36:08 -438.158731 1.0058 BFGS: 59 13:36:09 -438.325795 0.9923 BFGS: 60 13:36:09 -438.491351 0.9788 BFGS: 61 13:36:10 -438.655472 0.9654 BFGS: 62 13:36:10 -438.818305 0.9521 BFGS: 63 13:36:10 -438.979714 0.9388 BFGS: 64 13:36:10 -439.139691 0.9255 BFGS: 65 13:36:11 -439.298285 0.9124 BFGS: 66 13:36:11 -439.455357 0.8992 BFGS: 67 13:36:11 -439.610980 0.8861 BFGS: 68 13:36:11 -439.765150 0.8731 BFGS: 69 13:36:11 -439.917867 0.8600 BFGS: 70 13:36:11 -440.068974 0.8472 BFGS: 71 13:36:12 -440.218806 0.8343 BFGS: 72 13:36:12 -440.367203 0.8215 BFGS: 73 13:36:13 -440.514179 0.8087 BFGS: 74 13:36:13 -440.659581 0.7960 BFGS: 75 13:36:14 -440.803799 0.7834 BFGS: 76 13:36:14 -440.946650 0.7708 BFGS: 77 13:36:15 -441.088157 0.7583 BFGS: 78 13:36:15 -441.228345 0.7459 BFGS: 79 13:36:16 -441.367239 0.7335 BFGS: 80 13:36:16 -441.504859 0.7211 BFGS: 81 13:36:17 -441.641224 0.7088 BFGS: 82 13:36:17 -441.776347 0.6965 BFGS: 83 13:36:17 -441.910238 0.6842 BFGS: 84 13:36:18 -442.042899 0.6719 BFGS: 85 13:36:18 -442.174329 0.6596 BFGS: 86 13:36:19 -442.304520 0.6472 BFGS: 87 13:36:19 -442.433461 0.6348 BFGS: 88 13:36:19 -442.561134 0.6223 BFGS: 89 13:36:20 -442.687367 0.6099 BFGS: 90 13:36:20 -442.812450 0.5973 BFGS: 91 13:36:21 -442.936194 0.5847 BFGS: 92 13:36:21 -443.058572 0.5720 BFGS: 93 13:36:21 -443.179555 0.5592 BFGS: 94 13:36:22 -443.299117 0.5464 BFGS: 95 13:36:22 -443.417230 0.5336 BFGS: 96 13:36:23 -443.533715 0.5208 BFGS: 97 13:36:23 -443.648852 0.5079 BFGS: 98 13:36:23 -443.762663 0.4949 BFGS: 99 13:36:24 -443.874781 0.4820 BFGS: 100 13:36:24 -443.985357 0.4690 BFGS: 101 13:36:24 -444.094381 0.4561 BFGS: 102 13:36:25 -444.201845 0.4432 BFGS: 103 13:36:25 -444.307744 0.4303 BFGS: 104 13:36:25 -444.412075 0.4174 BFGS: 105 13:36:25 -444.514837 0.4046 BFGS: 106 13:36:26 -444.616033 0.3917 BFGS: 107 13:36:26 -444.715545 0.3790 BFGS: 108 13:36:26 -444.813636 0.3662 BFGS: 109 13:36:26 -444.910022 0.3535 BFGS: 110 13:36:27 -445.005050 0.3406 BFGS: 111 13:36:27 -445.098566 0.3278 BFGS: 112 13:36:28 -445.190597 0.3150 BFGS: 113 13:36:28 -445.281349 0.3021 BFGS: 114 13:36:28 -445.370539 0.2892 BFGS: 115 13:36:29 -445.458371 0.2764 BFGS: 116 13:36:29 -445.545035 0.2662 BFGS: 117 13:36:29 -445.630224 0.2645 BFGS: 118 13:36:30 -445.714359 0.2625 BFGS: 119 13:36:31 -445.797259 0.2604 BFGS: 120 13:36:31 -445.879218 0.2580 BFGS: 121 13:36:32 -445.960169 0.2555 BFGS: 122 13:36:33 -446.040154 0.2528 BFGS: 123 13:36:33 -446.119204 0.2499 BFGS: 124 13:36:34 -446.197014 0.2468 BFGS: 125 13:36:34 -446.274243 0.2435 BFGS: 126 13:36:35 -446.350590 0.2400 BFGS: 127 13:36:35 -446.426058 0.2362 BFGS: 128 13:36:35 -446.500657 0.2322 BFGS: 129 13:36:36 -446.574399 0.2278 BFGS: 130 13:36:36 -446.647306 0.2231 BFGS: 131 13:36:36 -446.719413 0.2180 BFGS: 132 13:36:36 -446.790763 0.2142 BFGS: 133 13:36:37 -446.861420 0.2218 BFGS: 134 13:36:37 -446.931465 0.2298 BFGS: 135 13:36:37 -447.001005 0.2382 BFGS: 136 13:36:38 -447.070173 0.2468 BFGS: 137 13:36:38 -447.139137 0.2557 BFGS: 138 13:36:39 -447.207986 0.2647 BFGS: 139 13:36:39 -447.277180 0.2737 BFGS: 140 13:36:39 -447.346891 0.2825 BFGS: 141 13:36:40 -447.417411 0.2911 BFGS: 142 13:36:40 -447.489029 0.2993 BFGS: 143 13:36:40 -447.561994 0.3070 BFGS: 144 13:36:41 -447.636334 0.3143 BFGS: 145 13:36:41 -447.712616 0.3213 BFGS: 146 13:36:41 -447.790467 0.3282 BFGS: 147 13:36:41 -447.869927 0.3351 BFGS: 148 13:36:41 -447.950154 0.3421 BFGS: 149 13:36:41 -448.031860 0.3494 BFGS: 150 13:36:42 -448.114865 0.3570 BFGS: 151 13:36:42 -448.199976 0.3648 BFGS: 152 13:36:42 -448.288270 0.3724 BFGS: 153 13:36:43 -448.381538 0.3797 BFGS: 154 13:36:43 -448.483033 0.3856 BFGS: 155 13:36:43 -448.598494 0.3891 BFGS: 156 13:36:43 -448.743297 0.3856 BFGS: 157 13:36:43 -448.937090 0.3874 BFGS: 158 13:36:44 -449.142382 0.3963 BFGS: 159 13:36:44 -449.376664 0.4630 BFGS: 160 13:36:44 -449.576237 0.5191 BFGS: 161 13:36:44 -449.736571 0.5399 BFGS: 162 13:36:45 -449.879081 0.5346 BFGS: 163 13:36:45 -450.015404 0.5158 BFGS: 164 13:36:45 -450.149675 0.4902 BFGS: 165 13:36:45 -450.283807 0.4616 BFGS: 166 13:36:46 -450.418489 0.4328 BFGS: 167 13:36:46 -450.554413 0.4045 BFGS: 168 13:36:46 -450.691918 0.3773 BFGS: 169 13:36:47 -450.831412 0.3516 BFGS: 170 13:36:47 -450.972569 0.3407 BFGS: 171 13:36:47 -451.115732 0.3362 BFGS: 172 13:36:47 -451.260794 0.3317 BFGS: 173 13:36:48 -451.408231 0.3273 BFGS: 174 13:36:48 -451.557438 0.3227 BFGS: 175 13:36:49 -451.707924 0.3178 BFGS: 176 13:36:49 -451.859568 0.3128 BFGS: 177 13:36:50 -452.010945 0.3074 BFGS: 178 13:36:50 -452.160411 0.3040 BFGS: 179 13:36:50 -452.306789 0.2986 BFGS: 180 13:36:50 -452.448676 0.2895 BFGS: 181 13:36:51 -452.584474 0.2813 BFGS: 182 13:36:51 -452.713109 0.2799 BFGS: 183 13:36:52 -452.834023 0.2840 BFGS: 184 13:36:52 -452.946442 0.2856 BFGS: 185 13:36:52 -453.050839 0.2852 BFGS: 186 13:36:53 -453.147945 0.2831 BFGS: 187 13:36:53 -453.238680 0.2801 BFGS: 188 13:36:53 -453.324581 0.2768 BFGS: 189 13:36:53 -453.407059 0.2734 BFGS: 190 13:36:54 -453.487614 0.2702 BFGS: 191 13:36:54 -453.567158 0.2672 BFGS: 192 13:36:54 -453.646343 0.2644 BFGS: 193 13:36:55 -453.724242 0.2623 BFGS: 194 13:36:55 -453.800796 0.2609 BFGS: 195 13:36:55 -453.875530 0.2609 BFGS: 196 13:36:55 -453.948136 0.2624 BFGS: 197 13:36:56 -454.018530 0.2653 BFGS: 198 13:36:56 -454.086798 0.2694 BFGS: 199 13:36:56 -454.153122 0.2740 BFGS: 200 13:36:56 -454.217745 0.2787 BFGS: 201 13:36:56 -454.280963 0.2829 BFGS: 202 13:36:57 -454.343260 0.2864 BFGS: 203 13:36:57 -454.404889 0.2891 BFGS: 204 13:36:58 -454.466049 0.2910 BFGS: 205 13:36:58 -454.527059 0.2920 BFGS: 206 13:36:58 -454.588466 0.2921 BFGS: 207 13:36:58 -454.650090 0.2913 BFGS: 208 13:36:58 -454.712373 0.2897 BFGS: 209 13:36:59 -454.775322 0.2874 BFGS: 210 13:36:59 -454.839571 0.2837 BFGS: 211 13:36:59 -454.904448 0.2790 BFGS: 212 13:36:59 -454.970204 0.2750 BFGS: 213 13:36:59 -455.036919 0.2720 BFGS: 214 13:37:00 -455.104426 0.2679 BFGS: 215 13:37:00 -455.172419 0.2627 BFGS: 216 13:37:00 -455.241285 0.2565 BFGS: 217 13:37:01 -455.310282 0.2507 BFGS: 218 13:37:01 -455.380067 0.2468 BFGS: 219 13:37:01 -455.450114 0.2413 BFGS: 220 13:37:01 -455.520074 0.2338 BFGS: 221 13:37:02 -455.589560 0.2243 BFGS: 222 13:37:02 -455.658249 0.2127 BFGS: 223 13:37:02 -455.725240 0.1991 BFGS: 224 13:37:03 -455.790582 0.1834 BFGS: 225 13:37:03 -455.854109 0.1743 BFGS: 226 13:37:03 -455.915779 0.1694 BFGS: 227 13:37:04 -455.977153 0.1782 BFGS: 228 13:37:04 -456.040858 0.1907 BFGS: 229 13:37:04 -456.118437 0.2017 BFGS: 230 13:37:05 -456.182846 0.1880 BFGS: 231 13:37:05 -456.270749 0.1466 BFGS: 232 13:37:05 -456.315866 0.1190 BFGS: 233 13:37:06 -456.347260 0.1138 BFGS: 234 13:37:06 -456.373206 0.0915 BFGS: 235 13:37:06 -456.392619 0.0704 BFGS: 236 13:37:07 -456.406863 0.0722 BFGS: 237 13:37:07 -456.418858 0.0754 BFGS: 238 13:37:07 -456.429668 0.0812 BFGS: 239 13:37:08 -456.440507 0.0779 BFGS: 240 13:37:08 -456.452388 0.0724 BFGS: 241 13:37:08 -456.463006 0.0479 BFGS: 242 13:37:09 -456.468169 0.0366 BFGS: 243 13:37:09 -456.470764 0.0358 BFGS: 244 13:37:09 -456.472085 0.0298 BFGS: 245 13:37:09 -456.473751 0.0198 BFGS: 246 13:37:09 -456.475661 0.0167 BFGS: 247 13:37:09 -456.476899 0.0168 BFGS: 248 13:37:10 -456.477397 0.0156 BFGS: 249 13:37:10 -456.477665 0.0160 BFGS: 250 13:37:10 -456.477889 0.0156 BFGS: 251 13:37:10 -456.478028 0.0148 BFGS: 252 13:37:10 -456.478091 0.0141 BFGS: 253 13:37:10 -456.478137 0.0138 BFGS: 254 13:37:11 -456.478205 0.0138 BFGS: 255 13:37:11 -456.478282 0.0143 BFGS: 256 13:37:11 -456.478336 0.0151 BFGS: 257 13:37:11 -456.478362 0.0156 BFGS: 258 13:37:11 -456.478387 0.0160 BFGS: 259 13:37:12 -456.478435 0.0164 BFGS: 260 13:37:12 -456.478533 0.0168 BFGS: 261 13:37:12 -456.478691 0.0170 BFGS: 262 13:37:12 -456.478855 0.0166 BFGS: 263 13:37:12 -456.478962 0.0158 BFGS: 264 13:37:12 -456.479033 0.0152 BFGS: 265 13:37:12 -456.479126 0.0145 BFGS: 266 13:37:13 -456.479308 0.0137 BFGS: 267 13:37:13 -456.479613 0.0130 BFGS: 268 13:37:13 -456.479986 0.0147 BFGS: 269 13:37:13 -456.480314 0.0170 BFGS: 270 13:37:13 -456.480599 0.0161 BFGS: 271 13:37:13 -456.480967 0.0162 BFGS: 272 13:37:14 -456.481456 0.0171 BFGS: 273 13:37:14 -456.482120 0.0177 BFGS: 274 13:37:14 -456.482640 0.0178 BFGS: 275 13:37:14 -456.483201 0.0176 BFGS: 276 13:37:15 -456.483764 0.0180 BFGS: 277 13:37:15 -456.484325 0.0200 BFGS: 278 13:37:16 -456.484896 0.0218 BFGS: 279 13:37:17 -456.485495 0.0233 BFGS: 280 13:37:17 -456.486134 0.0245 BFGS: 281 13:37:18 -456.486820 0.0255 BFGS: 282 13:37:19 -456.487557 0.0262 BFGS: 283 13:37:19 -456.488176 0.0267 BFGS: 284 13:37:20 -456.489123 0.0271 BFGS: 285 13:37:21 -456.489917 0.0273 BFGS: 286 13:37:22 -456.490876 0.0274 BFGS: 287 13:37:22 -456.491819 0.0275 BFGS: 288 13:37:23 -456.492842 0.0276 BFGS: 289 13:37:24 -456.493874 0.0275 BFGS: 290 13:37:25 -456.494957 0.0273 BFGS: 291 13:37:25 -456.496049 0.0273 BFGS: 292 13:37:26 -456.497177 0.0272 BFGS: 293 13:37:27 -456.498306 0.0269 BFGS: 294 13:37:28 -456.499459 0.0265 BFGS: 295 13:37:28 -456.500597 0.0259 BFGS: 296 13:37:29 -456.501750 0.0250 BFGS: 297 13:37:29 -456.502697 0.0240 BFGS: 298 13:37:29 -456.503713 0.0230 BFGS: 299 13:37:30 -456.504914 0.0215 BFGS: 300 13:37:30 -456.505835 0.0201 BFGS: 301 13:37:30 -456.507067 0.0194 BFGS: 302 13:37:31 -456.507738 0.0193 BFGS: 303 13:37:31 -456.508671 0.0191 BFGS: 304 13:37:31 -456.509370 0.0183 BFGS: 305 13:37:31 -456.510110 0.0167 BFGS: 306 13:37:32 -456.510689 0.0133 BFGS: 307 13:37:32 -456.511084 0.0133 BFGS: 308 13:37:32 -456.511734 0.0112 BFGS: 309 13:37:32 -456.512021 0.0089 BFGS: 310 13:37:33 -456.512219 0.0066 BFGS: 311 13:37:33 -456.512290 0.0058 BFGS: 312 13:37:33 -456.512425 0.0053 BFGS: 313 13:37:33 -456.512519 0.0051 BFGS: 314 13:37:33 -456.512594 0.0056 BFGS: 315 13:37:33 -456.512648 0.0057 BFGS: 316 13:37:34 -456.512719 0.0054 BFGS: 317 13:37:34 -456.512803 0.0045 BFGS: 318 13:37:34 -456.512869 0.0048 BFGS: 319 13:37:34 -456.512905 0.0047 BFGS: 320 13:37:34 -456.512931 0.0042 BFGS: 321 13:37:35 -456.512972 0.0035 BFGS: 322 13:37:35 -456.513036 0.0030 BFGS: 323 13:37:35 -456.513099 0.0029 BFGS: 324 13:37:35 -456.513256 0.0026 BFGS: 325 13:37:36 -456.513268 0.0022 BFGS: 326 13:37:36 -456.513273 0.0019 BFGS: 327 13:37:36 -456.513280 0.0010 BFGS: 328 13:37:36 -456.513284 0.0008 BFGS: 329 13:37:36 -456.513286 0.0008 BFGS: 330 13:37:37 -456.513287 0.0008 BFGS: 331 13:37:37 -456.513288 0.0006 BFGS: 332 13:37:37 -456.513290 0.0005 BFGS: 333 13:37:37 -456.513291 0.0005 BFGS: 334 13:37:37 -456.513292 0.0004 BFGS: 335 13:37:38 -456.513292 0.0004 BFGS: 336 13:37:38 -456.513292 0.0004 BFGS: 337 13:37:38 -456.513293 0.0003 BFGS: 338 13:37:38 -456.513293 0.0001 BFGS: 339 13:37:38 -456.513293 0.0001 BFGS: 340 13:37:39 -456.513293 0.0001 BFGS: 341 13:37:39 -456.513293 0.0001 BFGS: 342 13:37:39 -456.513293 0.0001 BFGS: 343 13:37:39 -456.513293 0.0000 BFGS: 344 13:37:39 -456.513293 0.0000 BFGS: 345 13:37:40 -456.513293 0.0000 BFGS: 346 13:37:40 -456.513293 0.0000 BFGS: 347 13:37:40 -456.513293 0.0000 BFGS: 348 13:37:40 -456.513293 0.0000 BFGS: 349 13:37:40 -456.513293 0.0000 BFGS: 350 13:37:41 -456.513293 0.0000 BFGS: 351 13:37:41 -456.513293 0.0000 BFGS: 352 13:37:41 -456.513293 0.0000 BFGS: 353 13:37:41 -456.513293 0.0000 BFGS: 354 13:37:41 -456.513293 0.0000 BFGS: 355 13:37:41 -456.513293 0.0000 BFGS: 356 13:37:42 -456.513293 0.0000 BFGS: 357 13:37:42 -456.513293 0.0000 BFGS: 358 13:37:42 -456.513293 0.0000 BFGS: 359 13:37:42 -456.513293 0.0000 BFGS: 360 13:37:42 -456.513293 0.0000 BFGS: 361 13:37:42 -456.513293 0.0000 BFGS: 362 13:37:43 -456.513293 0.0000 BFGS: 363 13:37:43 -456.513293 0.0000 BFGS: 364 13:37:43 -456.513293 0.0000 BFGS: 365 13:37:43 -456.513293 0.0000 BFGS: 366 13:37:44 -456.513293 0.0000 BFGS: 367 13:37:44 -456.513293 0.0000 BFGS: 368 13:37:44 -456.513293 0.0000 BFGS: 369 13:37:44 -456.513293 0.0000 BFGS: 370 13:37:44 -456.513293 0.0000 BFGS: 371 13:37:45 -456.513293 0.0000 BFGS: 372 13:37:45 -456.513293 0.0000 Minimization converged after 372 steps. Maximum force component: 8.428944412342166e-09 eV/Angstrom Maximum stress component: 5.1454405665756165e-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 = [[0.00000000e+00 7.77192386e-32 7.51284832e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.82084324e-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([[13.493960901969023, 5.091270541428848e-19, -1.2701680460775447e-36], [-5.091270541428752e-19, 13.49396090196903, -1.3375794006290084e-18], [2.264539948104425e-36, -1.103266728590472e-18, 11.086617720657298]]) forces = [[ 3.32651819e-31 -9.97955457e-31 6.83265570e-32] [-3.32651819e-31 3.32651819e-31 2.73306228e-31] [ 3.32651819e-31 1.66325910e-30 1.09322491e-30] [-3.13773773e-50 8.31629548e-31 2.73306228e-31] [ 3.61955124e-09 7.95917513e-10 4.64656628e-09] [-3.61955124e-09 -7.95917513e-10 4.64656628e-09] [-7.95917513e-10 3.61955124e-09 4.64656628e-09] [ 7.95917513e-10 -3.61955124e-09 4.64656628e-09] [-3.61955124e-09 -7.95917513e-10 -4.64656628e-09] [ 3.61955124e-09 7.95917513e-10 -4.64656628e-09] [ 7.95917513e-10 -3.61955124e-09 -4.64656628e-09] [-7.95917513e-10 3.61955124e-09 -4.64656628e-09] [ 3.61955124e-09 7.95917513e-10 4.64656628e-09] [-3.61955124e-09 -7.95917513e-10 4.64656628e-09] [-7.95917513e-10 3.61955124e-09 4.64656628e-09] [ 7.95917513e-10 -3.61955124e-09 4.64656628e-09] [-3.61955124e-09 -7.95917513e-10 -4.64656628e-09] [ 3.61955124e-09 7.95917513e-10 -4.64656628e-09] [ 7.95917513e-10 -3.61955124e-09 -4.64656628e-09] [-7.95917513e-10 3.61955124e-09 -4.64656628e-09] [-1.47503726e-09 -2.94583573e-09 4.55577641e-09] [ 1.47503726e-09 2.94583573e-09 4.55577641e-09] [ 2.94583573e-09 -1.47503726e-09 4.55577641e-09] [-2.94583573e-09 1.47503726e-09 4.55577641e-09] [ 1.47503726e-09 2.94583573e-09 -4.55577641e-09] [-1.47503726e-09 -2.94583573e-09 -4.55577641e-09] [-2.94583573e-09 1.47503726e-09 -4.55577641e-09] [ 2.94583573e-09 -1.47503726e-09 -4.55577641e-09] [-1.47503726e-09 -2.94583573e-09 4.55577641e-09] [ 1.47503726e-09 2.94583573e-09 4.55577641e-09] [ 2.94583573e-09 -1.47503726e-09 4.55577641e-09] [-2.94583573e-09 1.47503726e-09 4.55577641e-09] [ 1.47503726e-09 2.94583573e-09 -4.55577641e-09] [-1.47503726e-09 -2.94583573e-09 -4.55577641e-09] [-2.94583573e-09 1.47503726e-09 -4.55577641e-09] [ 2.94583573e-09 -1.47503726e-09 -4.55577641e-09] [ 7.40363730e-10 2.99743084e-09 -1.75611465e-09] [-7.40363730e-10 -2.99743084e-09 -1.75611465e-09] [-2.99743084e-09 7.40363730e-10 -1.75611465e-09] [ 2.99743084e-09 -7.40363730e-10 -1.75611465e-09] [-7.40363730e-10 -2.99743084e-09 1.75611465e-09] [ 7.40363730e-10 2.99743084e-09 1.75611465e-09] [ 2.99743084e-09 -7.40363730e-10 1.75611465e-09] [-2.99743084e-09 7.40363730e-10 1.75611465e-09] [ 7.40363730e-10 2.99743084e-09 -1.75611465e-09] [-7.40363730e-10 -2.99743084e-09 -1.75611465e-09] [-2.99743084e-09 7.40363730e-10 -1.75611465e-09] [ 2.99743084e-09 -7.40363730e-10 -1.75611465e-09] [-7.40363730e-10 -2.99743084e-09 1.75611465e-09] [ 7.40363730e-10 2.99743084e-09 1.75611465e-09] [ 2.99743084e-09 -7.40363730e-10 1.75611465e-09] [-2.99743084e-09 7.40363730e-10 1.75611465e-09] [ 4.06125506e-09 -7.08835046e-09 -1.68730070e-09] [-4.06125506e-09 7.08835046e-09 -1.68730070e-09] [ 7.08835046e-09 4.06125506e-09 -1.68730070e-09] [-7.08835046e-09 -4.06125506e-09 -1.68730070e-09] [-4.06125506e-09 7.08835046e-09 1.68730070e-09] [ 4.06125506e-09 -7.08835046e-09 1.68730070e-09] [-7.08835046e-09 -4.06125506e-09 1.68730070e-09] [ 7.08835046e-09 4.06125506e-09 1.68730070e-09] [ 4.06125506e-09 -7.08835046e-09 -1.68730070e-09] [-4.06125506e-09 7.08835046e-09 -1.68730070e-09] [ 7.08835046e-09 4.06125506e-09 -1.68730070e-09] [-7.08835046e-09 -4.06125506e-09 -1.68730070e-09] [-4.06125506e-09 7.08835046e-09 1.68730070e-09] [ 4.06125506e-09 -7.08835046e-09 1.68730070e-09] [-7.08835046e-09 -4.06125506e-09 1.68730070e-09] [ 7.08835046e-09 4.06125506e-09 1.68730070e-09] [-2.94447248e-09 -8.42894441e-09 -2.62435167e-09] [ 2.94447248e-09 8.42894441e-09 -2.62435167e-09] [ 8.42894441e-09 -2.94447248e-09 -2.62435167e-09] [-8.42894441e-09 2.94447248e-09 -2.62435167e-09] [ 2.94447248e-09 8.42894441e-09 2.62435167e-09] [-2.94447248e-09 -8.42894441e-09 2.62435167e-09] [-8.42894441e-09 2.94447248e-09 2.62435167e-09] [ 8.42894441e-09 -2.94447248e-09 2.62435167e-09] [-2.94447248e-09 -8.42894441e-09 -2.62435167e-09] [ 2.94447248e-09 8.42894441e-09 -2.62435167e-09] [ 8.42894441e-09 -2.94447248e-09 -2.62435167e-09] [-8.42894441e-09 2.94447248e-09 -2.62435167e-09] [ 2.94447248e-09 8.42894441e-09 2.62435167e-09] [-2.94447248e-09 -8.42894441e-09 2.62435167e-09] [-8.42894441e-09 2.94447248e-09 2.62435167e-09] [ 8.42894441e-09 -2.94447248e-09 2.62435167e-09] [-1.33450333e-09 -2.15654032e-09 -5.39043827e-09] [ 1.33450333e-09 2.15654032e-09 -5.39043827e-09] [ 2.15654032e-09 -1.33450333e-09 -5.39043827e-09] [-2.15654032e-09 1.33450333e-09 -5.39043827e-09] [ 1.33450333e-09 2.15654032e-09 5.39043827e-09] [-1.33450333e-09 -2.15654032e-09 5.39043827e-09] [-2.15654032e-09 1.33450333e-09 5.39043827e-09] [ 2.15654032e-09 -1.33450333e-09 5.39043827e-09] [-1.33450333e-09 -2.15654032e-09 -5.39043827e-09] [ 1.33450333e-09 2.15654032e-09 -5.39043827e-09] [ 2.15654032e-09 -1.33450333e-09 -5.39043827e-09] [-2.15654032e-09 1.33450333e-09 -5.39043827e-09] [ 1.33450333e-09 2.15654032e-09 5.39043827e-09] [-1.33450333e-09 -2.15654032e-09 5.39043827e-09] [-2.15654032e-09 1.33450333e-09 5.39043827e-09] [ 2.15654032e-09 -1.33450333e-09 5.39043827e-09] [ 3.29352274e-10 4.26259014e-09 -1.27326018e-09] [-3.29352274e-10 -4.26259014e-09 -1.27326018e-09] [-4.26259014e-09 3.29352274e-10 -1.27326018e-09] [ 4.26259014e-09 -3.29352274e-10 -1.27326018e-09] [-3.29352274e-10 -4.26259014e-09 1.27326018e-09] [ 3.29352274e-10 4.26259014e-09 1.27326018e-09] [ 4.26259014e-09 -3.29352274e-10 1.27326018e-09] [-4.26259014e-09 3.29352274e-10 1.27326018e-09] [ 3.29352274e-10 4.26259014e-09 -1.27326018e-09] [-3.29352274e-10 -4.26259014e-09 -1.27326018e-09] [-4.26259014e-09 3.29352274e-10 -1.27326018e-09] [ 4.26259014e-09 -3.29352274e-10 -1.27326018e-09] [-3.29352274e-10 -4.26259014e-09 1.27326018e-09] [ 3.29352274e-10 4.26259014e-09 1.27326018e-09] [ 4.26259014e-09 -3.29352274e-10 1.27326018e-09] [-4.26259014e-09 3.29352274e-10 1.27326018e-09]] stress = [-5.14544057e-11 -5.14544057e-11 4.83391668e-12 -4.36896827e-30 1.11765296e-47 -2.74311312e-46] energy per atom = -3.9354594236196565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0