element(s): ['Al', 'Pd'] 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: ['13.056', '0.82190564', '0.55379767', '0.16116529', '0.77421478', '0.24800641', '0.16353389', '0.8238514', '0.21751927', '0.96051632', '0.89986825', '0.21785777', '0.74084987', '0.89505806', '0.093977104', '0.82270595', '0.10084767', '0.093215685', '0.11912843', '0.96991543', '0.60022847', '0.96380826', '0.16804651'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.55379767 0.41116529 0.89921478] [0.24800641 0.41353389 0.9488514 ] [0.21751927 0.21051632 0.02486825] [0.21785777 0.99084987 0.02005806] [0.5939771 0.57270595 0.72584767] [0.09321569 0.36912843 0.09491543] [0.10022847 0.71380826 0.79304651]] spacegroup = 88 cell = [[13.056, 0, 0], [0, 13.056, 0], [0, 0, 10.7308]] ========================================= Step Time Energy fmax BFGS: 0 21:20:48 -439.349909 0.823428 BFGS: 1 21:20:48 -439.568615 0.824908 BFGS: 2 21:20:48 -440.283500 0.825421 BFGS: 3 21:20:48 -440.766285 0.819125 BFGS: 4 21:20:49 -441.091928 0.808443 BFGS: 5 21:20:49 -441.314928 0.795312 BFGS: 6 21:20:49 -441.476069 0.781376 BFGS: 7 21:20:49 -441.604941 0.767941 BFGS: 8 21:20:50 -441.720653 0.755905 BFGS: 9 21:20:50 -441.833414 0.745762 BFGS: 10 21:20:50 -441.947350 0.737713 BFGS: 11 21:20:50 -442.062812 0.730807 BFGS: 12 21:20:51 -442.177829 0.725956 BFGS: 13 21:20:51 -442.288979 0.723132 BFGS: 14 21:20:51 -442.392146 0.721720 BFGS: 15 21:20:51 -442.484185 0.720934 BFGS: 16 21:20:52 -442.564487 0.720068 BFGS: 17 21:20:52 -442.635113 0.718673 BFGS: 18 21:20:52 -442.699346 0.716579 BFGS: 19 21:20:52 -442.760175 0.713797 BFGS: 20 21:20:52 -442.819620 0.710412 BFGS: 21 21:20:53 -442.878808 0.706518 BFGS: 22 21:20:53 -442.938273 0.702193 BFGS: 23 21:20:53 -442.998197 0.697500 BFGS: 24 21:20:54 -443.058571 0.692483 BFGS: 25 21:20:54 -443.119283 0.687178 BFGS: 26 21:20:54 -443.180167 0.681605 BFGS: 27 21:20:54 -443.241038 0.675781 BFGS: 28 21:20:55 -443.301705 0.669720 BFGS: 29 21:20:55 -443.361988 0.663432 BFGS: 30 21:20:55 -443.421724 0.656927 BFGS: 31 21:20:55 -443.480767 0.650215 BFGS: 32 21:20:56 -443.538995 0.643304 BFGS: 33 21:20:56 -443.596309 0.636203 BFGS: 34 21:20:56 -443.652629 0.628920 BFGS: 35 21:20:56 -443.707896 0.621462 BFGS: 36 21:20:57 -443.762066 0.613837 BFGS: 37 21:20:57 -443.815111 0.606051 BFGS: 38 21:20:57 -443.867014 0.598113 BFGS: 39 21:20:57 -443.917766 0.590027 BFGS: 40 21:20:58 -443.967368 0.581801 BFGS: 41 21:20:58 -444.015824 0.573439 BFGS: 42 21:20:58 -444.063143 0.564947 BFGS: 43 21:20:59 -444.109336 0.556330 BFGS: 44 21:20:59 -444.154417 0.547593 BFGS: 45 21:20:59 -444.198399 0.538739 BFGS: 46 21:20:59 -444.241298 0.529773 BFGS: 47 21:21:00 -444.283126 0.520698 BFGS: 48 21:21:00 -444.323898 0.511519 BFGS: 49 21:21:00 -444.363626 0.502238 BFGS: 50 21:21:00 -444.402325 0.492858 BFGS: 51 21:21:00 -444.440004 0.483379 BFGS: 52 21:21:01 -444.476675 0.473803 BFGS: 53 21:21:01 -444.512350 0.464138 BFGS: 54 21:21:01 -444.547036 0.454387 BFGS: 55 21:21:01 -444.580742 0.444551 BFGS: 56 21:21:01 -444.613476 0.434634 BFGS: 57 21:21:02 -444.645245 0.424636 BFGS: 58 21:21:02 -444.676056 0.414561 BFGS: 59 21:21:02 -444.705918 0.404410 BFGS: 60 21:21:02 -444.734838 0.394185 BFGS: 61 21:21:03 -444.762822 0.383888 BFGS: 62 21:21:03 -444.789879 0.373521 BFGS: 63 21:21:03 -444.816016 0.363087 BFGS: 64 21:21:03 -444.841242 0.352587 BFGS: 65 21:21:03 -444.865565 0.342023 BFGS: 66 21:21:04 -444.888995 0.331398 BFGS: 67 21:21:04 -444.911542 0.320713 BFGS: 68 21:21:04 -444.933218 0.309971 BFGS: 69 21:21:04 -444.954033 0.299174 BFGS: 70 21:21:04 -444.974001 0.288325 BFGS: 71 21:21:05 -444.993137 0.277425 BFGS: 72 21:21:05 -445.011457 0.266479 BFGS: 73 21:21:05 -445.028977 0.255488 BFGS: 74 21:21:05 -445.045717 0.244457 BFGS: 75 21:21:06 -445.061699 0.233388 BFGS: 76 21:21:06 -445.076946 0.222285 BFGS: 77 21:21:06 -445.091485 0.211154 BFGS: 78 21:21:06 -445.105346 0.199998 BFGS: 79 21:21:06 -445.118564 0.188825 BFGS: 80 21:21:06 -445.131179 0.177643 BFGS: 81 21:21:07 -445.143241 0.166460 BFGS: 82 21:21:07 -445.154812 0.155290 BFGS: 83 21:21:07 -445.165972 0.144154 BFGS: 84 21:21:07 -445.176842 0.133080 BFGS: 85 21:21:07 -445.187611 0.128323 BFGS: 86 21:21:08 -445.198646 0.134367 BFGS: 87 21:21:08 -445.210858 0.138211 BFGS: 88 21:21:08 -445.220454 0.133932 BFGS: 89 21:21:08 -445.231528 0.120652 BFGS: 90 21:21:08 -445.238565 0.127845 BFGS: 91 21:21:09 -445.243749 0.141732 BFGS: 92 21:21:09 -445.247845 0.156596 BFGS: 93 21:21:09 -445.250686 0.162373 BFGS: 94 21:21:09 -445.258413 0.167427 BFGS: 95 21:21:09 -445.266076 0.164399 BFGS: 96 21:21:09 -445.272172 0.159034 BFGS: 97 21:21:10 -445.277792 0.152891 BFGS: 98 21:21:10 -445.283138 0.146469 BFGS: 99 21:21:10 -445.288289 0.140005 BFGS: 100 21:21:10 -445.293299 0.133629 BFGS: 101 21:21:10 -445.298224 0.127415 BFGS: 102 21:21:10 -445.303114 0.121405 BFGS: 103 21:21:11 -445.308020 0.118294 BFGS: 104 21:21:11 -445.312986 0.121975 BFGS: 105 21:21:11 -445.318049 0.125414 BFGS: 106 21:21:11 -445.323240 0.128613 BFGS: 107 21:21:11 -445.328583 0.131576 BFGS: 108 21:21:12 -445.334095 0.134310 BFGS: 109 21:21:12 -445.339790 0.136819 BFGS: 110 21:21:12 -445.345675 0.139113 BFGS: 111 21:21:12 -445.351754 0.141197 BFGS: 112 21:21:12 -445.358028 0.143078 BFGS: 113 21:21:13 -445.364496 0.144764 BFGS: 114 21:21:13 -445.371152 0.146261 BFGS: 115 21:21:13 -445.377993 0.147577 BFGS: 116 21:21:13 -445.385011 0.148716 BFGS: 117 21:21:13 -445.392198 0.149686 BFGS: 118 21:21:13 -445.399545 0.150492 BFGS: 119 21:21:14 -445.407044 0.151138 BFGS: 120 21:21:14 -445.414685 0.151631 BFGS: 121 21:21:14 -445.422457 0.151974 BFGS: 122 21:21:14 -445.430349 0.152172 BFGS: 123 21:21:14 -445.438350 0.152230 BFGS: 124 21:21:15 -445.446451 0.152151 BFGS: 125 21:21:15 -445.454638 0.151939 BFGS: 126 21:21:15 -445.462902 0.151597 BFGS: 127 21:21:15 -445.471231 0.151129 BFGS: 128 21:21:15 -445.479613 0.150536 BFGS: 129 21:21:15 -445.488037 0.149823 BFGS: 130 21:21:16 -445.496493 0.148991 BFGS: 131 21:21:16 -445.504970 0.148042 BFGS: 132 21:21:16 -445.513456 0.146979 BFGS: 133 21:21:16 -445.521941 0.145803 BFGS: 134 21:21:16 -445.530415 0.144514 BFGS: 135 21:21:16 -445.538868 0.143116 BFGS: 136 21:21:17 -445.547289 0.141608 BFGS: 137 21:21:17 -445.555670 0.139990 BFGS: 138 21:21:17 -445.564000 0.138264 BFGS: 139 21:21:17 -445.572271 0.136429 BFGS: 140 21:21:17 -445.580474 0.134485 BFGS: 141 21:21:18 -445.588601 0.132431 BFGS: 142 21:21:18 -445.596644 0.130267 BFGS: 143 21:21:18 -445.604594 0.127990 BFGS: 144 21:21:18 -445.612445 0.125600 BFGS: 145 21:21:18 -445.620190 0.123094 BFGS: 146 21:21:19 -445.627822 0.120470 BFGS: 147 21:21:19 -445.635336 0.117724 BFGS: 148 21:21:19 -445.642726 0.114853 BFGS: 149 21:21:19 -445.649988 0.111854 BFGS: 150 21:21:19 -445.657118 0.108721 BFGS: 151 21:21:19 -445.664113 0.105450 BFGS: 152 21:21:20 -445.670971 0.102034 BFGS: 153 21:21:20 -445.677693 0.098466 BFGS: 154 21:21:20 -445.684280 0.094739 BFGS: 155 21:21:20 -445.690734 0.090842 BFGS: 156 21:21:20 -445.697063 0.086768 BFGS: 157 21:21:20 -445.703275 0.082503 BFGS: 158 21:21:21 -445.709384 0.078034 BFGS: 159 21:21:21 -445.715408 0.073345 BFGS: 160 21:21:21 -445.721375 0.068415 BFGS: 161 21:21:21 -445.727319 0.063223 BFGS: 162 21:21:21 -445.733290 0.057741 BFGS: 163 21:21:22 -445.739354 0.052589 BFGS: 164 21:21:22 -445.745569 0.049920 BFGS: 165 21:21:22 -445.751928 0.051620 BFGS: 166 21:21:22 -445.758620 0.055494 BFGS: 167 21:21:22 -445.765904 0.059337 BFGS: 168 21:21:22 -445.774168 0.062841 BFGS: 169 21:21:23 -445.784113 0.065479 BFGS: 170 21:21:23 -445.797380 0.065838 BFGS: 171 21:21:23 -445.806866 0.059924 BFGS: 172 21:21:23 -445.815868 0.050590 BFGS: 173 21:21:23 -445.821956 0.046312 BFGS: 174 21:21:24 -445.827046 0.042350 BFGS: 175 21:21:24 -445.831695 0.035498 BFGS: 176 21:21:24 -445.834884 0.037399 BFGS: 177 21:21:24 -445.837348 0.038165 BFGS: 178 21:21:24 -445.839700 0.037474 BFGS: 179 21:21:24 -445.841993 0.035961 BFGS: 180 21:21:25 -445.844218 0.033875 BFGS: 181 21:21:25 -445.846356 0.031329 BFGS: 182 21:21:25 -445.848384 0.028368 BFGS: 183 21:21:25 -445.850282 0.024984 BFGS: 184 21:21:25 -445.852026 0.021120 BFGS: 185 21:21:26 -445.853594 0.017907 BFGS: 186 21:21:26 -445.854955 0.017035 BFGS: 187 21:21:26 -445.855968 0.014584 BFGS: 188 21:21:26 -445.856561 0.013699 BFGS: 189 21:21:26 -445.857441 0.011861 BFGS: 190 21:21:26 -445.857978 0.009866 BFGS: 191 21:21:27 -445.858339 0.008448 BFGS: 192 21:21:27 -445.858539 0.007732 BFGS: 193 21:21:27 -445.858683 0.006864 BFGS: 194 21:21:27 -445.859004 0.004941 BFGS: 195 21:21:27 -445.859260 0.004516 BFGS: 196 21:21:28 -445.859391 0.004670 BFGS: 197 21:21:28 -445.859423 0.003808 BFGS: 198 21:21:28 -445.859441 0.002877 BFGS: 199 21:21:28 -445.859463 0.002335 BFGS: 200 21:21:28 -445.859482 0.001630 BFGS: 201 21:21:29 -445.859491 0.001918 BFGS: 202 21:21:29 -445.859495 0.001646 BFGS: 203 21:21:29 -445.859499 0.001152 BFGS: 204 21:21:29 -445.859501 0.000624 BFGS: 205 21:21:29 -445.859503 0.000900 BFGS: 206 21:21:30 -445.859503 0.000863 BFGS: 207 21:21:30 -445.859504 0.000643 BFGS: 208 21:21:30 -445.859505 0.000413 BFGS: 209 21:21:30 -445.859505 0.000437 BFGS: 210 21:21:30 -445.859506 0.000410 BFGS: 211 21:21:31 -445.859506 0.000321 BFGS: 212 21:21:31 -445.859506 0.000246 BFGS: 213 21:21:31 -445.859506 0.000203 BFGS: 214 21:21:31 -445.859506 0.000198 BFGS: 215 21:21:32 -445.859507 0.000176 BFGS: 216 21:21:32 -445.859507 0.000148 BFGS: 217 21:21:32 -445.859507 0.000101 BFGS: 218 21:21:32 -445.859507 0.000138 BFGS: 219 21:21:32 -445.859507 0.000133 BFGS: 220 21:21:33 -445.859507 0.000098 BFGS: 221 21:21:33 -445.859507 0.000058 BFGS: 222 21:21:33 -445.859507 0.000053 BFGS: 223 21:21:33 -445.859507 0.000051 BFGS: 224 21:21:33 -445.859507 0.000049 BFGS: 225 21:21:34 -445.859507 0.000038 BFGS: 226 21:21:34 -445.859507 0.000024 BFGS: 227 21:21:34 -445.859507 0.000019 BFGS: 228 21:21:34 -445.859507 0.000018 BFGS: 229 21:21:35 -445.859507 0.000016 BFGS: 230 21:21:35 -445.859507 0.000013 BFGS: 231 21:21:35 -445.859507 0.000008 BFGS: 232 21:21:35 -445.859507 0.000005 BFGS: 233 21:21:35 -445.859507 0.000004 BFGS: 234 21:21:36 -445.859507 0.000003 BFGS: 235 21:21:36 -445.859507 0.000003 BFGS: 236 21:21:36 -445.859507 0.000003 BFGS: 237 21:21:36 -445.859507 0.000002 BFGS: 238 21:21:37 -445.859507 0.000002 BFGS: 239 21:21:37 -445.859507 0.000002 BFGS: 240 21:21:37 -445.859507 0.000001 BFGS: 241 21:21:37 -445.859507 0.000001 BFGS: 242 21:21:37 -445.859507 0.000000 BFGS: 243 21:21:38 -445.859507 0.000000 BFGS: 244 21:21:38 -445.859507 0.000000 BFGS: 245 21:21:38 -445.859507 0.000000 BFGS: 246 21:21:38 -445.859507 0.000000 BFGS: 247 21:21:39 -445.859507 0.000000 BFGS: 248 21:21:39 -445.859507 0.000000 BFGS: 249 21:21:39 -445.859507 0.000000 BFGS: 250 21:21:39 -445.859507 0.000000 BFGS: 251 21:21:39 -445.859507 0.000000 BFGS: 252 21:21:40 -445.859507 0.000000 BFGS: 253 21:21:40 -445.859507 0.000000 BFGS: 254 21:21:40 -445.859507 0.000000 BFGS: 255 21:21:40 -445.859507 0.000000 BFGS: 256 21:21:41 -445.859507 0.000000 BFGS: 257 21:21:41 -445.859507 0.000000 BFGS: 258 21:21:41 -445.859507 0.000000 BFGS: 259 21:21:41 -445.859507 0.000000 BFGS: 260 21:21:41 -445.859507 0.000000 BFGS: 261 21:21:42 -445.859507 0.000000 BFGS: 262 21:21:42 -445.859507 0.000000 BFGS: 263 21:21:42 -445.859507 0.000000 BFGS: 264 21:21:42 -445.859507 0.000000 BFGS: 265 21:21:43 -445.859507 0.000000 BFGS: 266 21:21:43 -445.859507 0.000000 BFGS: 267 21:21:43 -445.859507 0.000000 Minimization converged after 267 steps. Maximum force component: 9.30181412579125e-09 eV/Angstrom Maximum stress component: 7.230568198131887e-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', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 3.27409664e-32 9.97009076e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.52876290e-01 4.11352856e-01 8.91583431e-01] [9.47123710e-01 8.86471442e-02 3.91583431e-01] [5.88647144e-01 5.28762902e-02 1.41583431e-01] [9.11352856e-01 4.47123710e-01 6.41583431e-01] [4.47123710e-01 8.86471442e-02 3.58416569e-01] [5.28762902e-02 4.11352856e-01 8.58416569e-01] [4.11352856e-01 4.47123710e-01 1.08416569e-01] [8.86471442e-02 5.28762902e-02 6.08416569e-01] [5.28762902e-02 9.11352856e-01 3.91583431e-01] [4.47123710e-01 5.88647144e-01 8.91583431e-01] [8.86471442e-02 5.52876290e-01 6.41583431e-01] [4.11352856e-01 9.47123710e-01 1.41583431e-01] [9.47123710e-01 5.88647144e-01 8.58416569e-01] [5.52876290e-01 9.11352856e-01 3.58416569e-01] [9.11352856e-01 9.47123710e-01 6.08416569e-01] [5.88647144e-01 5.52876290e-01 1.08416569e-01] [2.48651070e-01 4.12364280e-01 9.45343194e-01] [2.51348930e-01 8.76357202e-02 4.45343194e-01] [5.87635720e-01 7.48651070e-01 1.95343194e-01] [9.12364280e-01 7.51348930e-01 6.95343194e-01] [7.51348930e-01 8.76357202e-02 3.04656806e-01] [7.48651070e-01 4.12364280e-01 8.04656806e-01] [4.12364280e-01 7.51348930e-01 5.46568061e-02] [8.76357202e-02 7.48651070e-01 5.54656806e-01] [7.48651070e-01 9.12364280e-01 4.45343194e-01] [7.51348930e-01 5.87635720e-01 9.45343194e-01] [8.76357202e-02 2.48651070e-01 6.95343194e-01] [4.12364280e-01 2.51348930e-01 1.95343194e-01] [2.51348930e-01 5.87635720e-01 8.04656806e-01] [2.48651070e-01 9.12364280e-01 3.04656806e-01] [9.12364280e-01 2.51348930e-01 5.54656806e-01] [5.87635720e-01 2.48651070e-01 5.46568061e-02] [2.20558462e-01 2.13775953e-01 2.72878991e-02] [2.79441538e-01 2.86224047e-01 5.27287899e-01] [7.86224047e-01 7.20558462e-01 2.77287899e-01] [7.13775953e-01 7.79441538e-01 7.77287899e-01] [7.79441538e-01 2.86224047e-01 2.22712101e-01] [7.20558462e-01 2.13775953e-01 7.22712101e-01] [2.13775953e-01 7.79441538e-01 9.72712101e-01] [2.86224047e-01 7.20558462e-01 4.72712101e-01] [7.20558462e-01 7.13775953e-01 5.27287899e-01] [7.79441538e-01 7.86224047e-01 2.72878991e-02] [2.86224047e-01 2.20558462e-01 7.77287899e-01] [2.13775953e-01 2.79441538e-01 2.77287899e-01] [2.79441538e-01 7.86224047e-01 7.22712101e-01] [2.20558462e-01 7.13775953e-01 2.22712101e-01] [7.13775953e-01 2.79441538e-01 4.72712101e-01] [7.86224047e-01 2.20558462e-01 9.72712101e-01] [2.18818943e-01 9.86270295e-01 1.47198353e-02] [2.81181057e-01 5.13729705e-01 5.14719835e-01] [1.37297053e-02 7.18818943e-01 2.64719835e-01] [4.86270295e-01 7.81181057e-01 7.64719835e-01] [7.81181057e-01 5.13729705e-01 2.35280165e-01] [7.18818943e-01 9.86270295e-01 7.35280165e-01] [9.86270295e-01 7.81181057e-01 9.85280165e-01] [5.13729705e-01 7.18818943e-01 4.85280165e-01] [7.18818943e-01 4.86270295e-01 5.14719835e-01] [7.81181057e-01 1.37297053e-02 1.47198353e-02] [5.13729705e-01 2.18818943e-01 7.64719835e-01] [9.86270295e-01 2.81181057e-01 2.64719835e-01] [2.81181057e-01 1.37297053e-02 7.35280165e-01] [2.18818943e-01 4.86270295e-01 2.35280165e-01] [4.86270295e-01 2.81181057e-01 4.85280165e-01] [1.37297053e-02 2.18818943e-01 9.85280165e-01] [6.04984633e-01 5.91224571e-01 7.18534254e-01] [8.95015367e-01 9.08775429e-01 2.18534254e-01] [4.08775429e-01 1.04984633e-01 9.68534254e-01] [9.12245711e-02 3.95015367e-01 4.68534254e-01] [3.95015367e-01 9.08775429e-01 5.31465746e-01] [1.04984633e-01 5.91224571e-01 3.14657462e-02] [5.91224571e-01 3.95015367e-01 2.81465746e-01] [9.08775429e-01 1.04984633e-01 7.81465746e-01] [1.04984633e-01 9.12245711e-02 2.18534254e-01] [3.95015367e-01 4.08775429e-01 7.18534254e-01] [9.08775429e-01 6.04984633e-01 4.68534254e-01] [5.91224571e-01 8.95015367e-01 9.68534254e-01] [8.95015367e-01 4.08775429e-01 3.14657462e-02] [6.04984633e-01 9.12245711e-02 5.31465746e-01] [9.12245711e-02 8.95015367e-01 7.81465746e-01] [4.08775429e-01 6.04984633e-01 2.81465746e-01] [9.92162697e-02 3.72263406e-01 9.84600269e-02] [4.00783730e-01 1.27736594e-01 5.98460027e-01] [6.27736594e-01 5.99216270e-01 3.48460027e-01] [8.72263406e-01 9.00783730e-01 8.48460027e-01] [9.00783730e-01 1.27736594e-01 1.51539973e-01] [5.99216270e-01 3.72263406e-01 6.51539973e-01] [3.72263406e-01 9.00783730e-01 9.01539973e-01] [1.27736594e-01 5.99216270e-01 4.01539973e-01] [5.99216270e-01 8.72263406e-01 5.98460027e-01] [9.00783730e-01 6.27736594e-01 9.84600269e-02] [1.27736594e-01 9.92162697e-02 8.48460027e-01] [3.72263406e-01 4.00783730e-01 3.48460027e-01] [4.00783730e-01 6.27736594e-01 6.51539973e-01] [9.92162697e-02 8.72263406e-01 1.51539973e-01] [8.72263406e-01 4.00783730e-01 4.01539973e-01] [6.27736594e-01 9.92162697e-02 9.01539973e-01] [9.62538209e-02 7.00469333e-01 8.00046099e-01] [4.03746179e-01 7.99530667e-01 3.00046099e-01] [2.99530667e-01 5.96253821e-01 5.00460993e-02] [2.00469333e-01 9.03746179e-01 5.50046099e-01] [9.03746179e-01 7.99530667e-01 4.49953901e-01] [5.96253821e-01 7.00469333e-01 9.49953901e-01] [7.00469333e-01 9.03746179e-01 1.99953901e-01] [7.99530667e-01 5.96253821e-01 6.99953901e-01] [5.96253821e-01 2.00469333e-01 3.00046099e-01] [9.03746179e-01 2.99530667e-01 8.00046099e-01] [7.99530667e-01 9.62538209e-02 5.50046099e-01] [7.00469333e-01 4.03746179e-01 5.00460993e-02] [4.03746179e-01 2.99530667e-01 9.49953901e-01] [9.62538209e-02 2.00469333e-01 4.49953901e-01] [2.00469333e-01 4.03746179e-01 6.99953901e-01] [2.99530667e-01 9.62538209e-02 1.99953901e-01]] cellpar = Cell([[13.018096224704946, -4.383706968857279e-18, -5.023366529576836e-36], [4.3837069688572965e-18, 13.018096224704946, -2.501461352483497e-18], [4.459363690262596e-36, -2.2019855882334633e-18, 9.961906131369474]]) forces = [[ 3.20920849e-31 9.02589888e-31 -4.91159893e-31] [ 6.41841698e-31 -9.62762547e-31 -4.91159893e-31] [-6.41841698e-31 3.20920849e-31 -6.16657833e-50] [ 6.41841698e-31 -8.62474782e-31 1.65726793e-49] [-2.75723273e-10 3.32344759e-09 -1.57664976e-09] [ 2.75723273e-10 -3.32344759e-09 -1.57664976e-09] [-3.32344759e-09 -2.75723273e-10 -1.57664976e-09] [ 3.32344759e-09 2.75723273e-10 -1.57664976e-09] [ 2.75723273e-10 -3.32344759e-09 1.57664976e-09] [-2.75723273e-10 3.32344759e-09 1.57664976e-09] [ 3.32344759e-09 2.75723273e-10 1.57664976e-09] [-3.32344759e-09 -2.75723273e-10 1.57664976e-09] [-2.75723273e-10 3.32344759e-09 -1.57664976e-09] [ 2.75723273e-10 -3.32344759e-09 -1.57664976e-09] [-3.32344759e-09 -2.75723273e-10 -1.57664976e-09] [ 3.32344759e-09 2.75723273e-10 -1.57664976e-09] [ 2.75723273e-10 -3.32344759e-09 1.57664976e-09] [-2.75723273e-10 3.32344759e-09 1.57664976e-09] [ 3.32344759e-09 2.75723273e-10 1.57664976e-09] [-3.32344759e-09 -2.75723273e-10 1.57664976e-09] [ 4.34903832e-09 5.09747918e-10 -4.81116329e-09] [-4.34903832e-09 -5.09747918e-10 -4.81116329e-09] [-5.09747918e-10 4.34903832e-09 -4.81116329e-09] [ 5.09747918e-10 -4.34903832e-09 -4.81116329e-09] [-4.34903832e-09 -5.09747918e-10 4.81116329e-09] [ 4.34903832e-09 5.09747918e-10 4.81116329e-09] [ 5.09747918e-10 -4.34903832e-09 4.81116329e-09] [-5.09747918e-10 4.34903832e-09 4.81116329e-09] [ 4.34903832e-09 5.09747918e-10 -4.81116329e-09] [-4.34903832e-09 -5.09747918e-10 -4.81116329e-09] [-5.09747918e-10 4.34903832e-09 -4.81116329e-09] [ 5.09747918e-10 -4.34903832e-09 -4.81116329e-09] [-4.34903832e-09 -5.09747918e-10 4.81116329e-09] [ 4.34903832e-09 5.09747918e-10 4.81116329e-09] [ 5.09747918e-10 -4.34903832e-09 4.81116329e-09] [-5.09747918e-10 4.34903832e-09 4.81116329e-09] [-1.91648356e-09 -9.30181413e-09 -1.17903856e-09] [ 1.91648356e-09 9.30181413e-09 -1.17903856e-09] [ 9.30181413e-09 -1.91648356e-09 -1.17903856e-09] [-9.30181413e-09 1.91648356e-09 -1.17903856e-09] [ 1.91648356e-09 9.30181413e-09 1.17903856e-09] [-1.91648356e-09 -9.30181413e-09 1.17903856e-09] [-9.30181413e-09 1.91648356e-09 1.17903856e-09] [ 9.30181413e-09 -1.91648356e-09 1.17903856e-09] [-1.91648356e-09 -9.30181413e-09 -1.17903856e-09] [ 1.91648356e-09 9.30181413e-09 -1.17903856e-09] [ 9.30181413e-09 -1.91648356e-09 -1.17903856e-09] [-9.30181413e-09 1.91648356e-09 -1.17903856e-09] [ 1.91648356e-09 9.30181413e-09 1.17903856e-09] [-1.91648356e-09 -9.30181413e-09 1.17903856e-09] [-9.30181413e-09 1.91648356e-09 1.17903856e-09] [ 9.30181413e-09 -1.91648356e-09 1.17903856e-09] [ 5.32426445e-09 2.11645789e-09 6.55609079e-09] [-5.32426445e-09 -2.11645789e-09 6.55609079e-09] [-2.11645789e-09 5.32426445e-09 6.55609079e-09] [ 2.11645789e-09 -5.32426445e-09 6.55609079e-09] [-5.32426445e-09 -2.11645789e-09 -6.55609079e-09] [ 5.32426445e-09 2.11645789e-09 -6.55609079e-09] [ 2.11645789e-09 -5.32426445e-09 -6.55609079e-09] [-2.11645789e-09 5.32426445e-09 -6.55609079e-09] [ 5.32426445e-09 2.11645789e-09 6.55609079e-09] [-5.32426445e-09 -2.11645789e-09 6.55609079e-09] [-2.11645789e-09 5.32426445e-09 6.55609079e-09] [ 2.11645789e-09 -5.32426445e-09 6.55609079e-09] [-5.32426445e-09 -2.11645789e-09 -6.55609079e-09] [ 5.32426445e-09 2.11645789e-09 -6.55609079e-09] [ 2.11645789e-09 -5.32426445e-09 -6.55609079e-09] [-2.11645789e-09 5.32426445e-09 -6.55609079e-09] [-1.05445579e-09 1.35661623e-10 -1.55341535e-10] [ 1.05445579e-09 -1.35661623e-10 -1.55341535e-10] [-1.35661623e-10 -1.05445579e-09 -1.55341535e-10] [ 1.35661623e-10 1.05445579e-09 -1.55341535e-10] [ 1.05445579e-09 -1.35661623e-10 1.55341535e-10] [-1.05445579e-09 1.35661623e-10 1.55341535e-10] [ 1.35661623e-10 1.05445579e-09 1.55341535e-10] [-1.35661623e-10 -1.05445579e-09 1.55341535e-10] [-1.05445579e-09 1.35661623e-10 -1.55341535e-10] [ 1.05445579e-09 -1.35661623e-10 -1.55341535e-10] [-1.35661623e-10 -1.05445579e-09 -1.55341535e-10] [ 1.35661623e-10 1.05445579e-09 -1.55341535e-10] [ 1.05445579e-09 -1.35661623e-10 1.55341535e-10] [-1.05445579e-09 1.35661623e-10 1.55341535e-10] [ 1.35661623e-10 1.05445579e-09 1.55341535e-10] [-1.35661623e-10 -1.05445579e-09 1.55341535e-10] [ 3.57850305e-09 4.83554400e-11 -1.61497192e-09] [-3.57850305e-09 -4.83554400e-11 -1.61497192e-09] [-4.83554400e-11 3.57850305e-09 -1.61497192e-09] [ 4.83554400e-11 -3.57850305e-09 -1.61497192e-09] [-3.57850305e-09 -4.83554400e-11 1.61497192e-09] [ 3.57850305e-09 4.83554400e-11 1.61497192e-09] [ 4.83554400e-11 -3.57850305e-09 1.61497192e-09] [-4.83554400e-11 3.57850305e-09 1.61497192e-09] [ 3.57850305e-09 4.83554400e-11 -1.61497192e-09] [-3.57850305e-09 -4.83554400e-11 -1.61497192e-09] [-4.83554400e-11 3.57850305e-09 -1.61497192e-09] [ 4.83554400e-11 -3.57850305e-09 -1.61497192e-09] [-3.57850305e-09 -4.83554400e-11 1.61497192e-09] [ 3.57850305e-09 4.83554400e-11 1.61497192e-09] [ 4.83554400e-11 -3.57850305e-09 1.61497192e-09] [-4.83554400e-11 3.57850305e-09 1.61497192e-09] [ 4.25858173e-09 -5.24929302e-09 -2.51077833e-09] [-4.25858173e-09 5.24929302e-09 -2.51077833e-09] [ 5.24929302e-09 4.25858173e-09 -2.51077833e-09] [-5.24929302e-09 -4.25858173e-09 -2.51077833e-09] [-4.25858173e-09 5.24929302e-09 2.51077833e-09] [ 4.25858173e-09 -5.24929302e-09 2.51077833e-09] [-5.24929302e-09 -4.25858173e-09 2.51077833e-09] [ 5.24929302e-09 4.25858173e-09 2.51077833e-09] [ 4.25858173e-09 -5.24929302e-09 -2.51077833e-09] [-4.25858173e-09 5.24929302e-09 -2.51077833e-09] [ 5.24929302e-09 4.25858173e-09 -2.51077833e-09] [-5.24929302e-09 -4.25858173e-09 -2.51077833e-09] [-4.25858173e-09 5.24929302e-09 2.51077833e-09] [ 4.25858173e-09 -5.24929302e-09 2.51077833e-09] [-5.24929302e-09 -4.25858173e-09 2.51077833e-09] [ 5.24929302e-09 4.25858173e-09 2.51077833e-09]] stress = [-7.23056820e-11 -7.23056820e-11 -1.62188268e-12 -1.32553765e-29 3.19418881e-47 4.32341497e-45] energy per atom = -3.8436164382870066 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0