element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 09:36:17 -703.211350 0.797685 BFGS: 1 09:36:18 -703.519414 0.673827 BFGS: 2 09:36:19 -704.014639 0.661769 BFGS: 3 09:36:20 -704.104415 0.656476 BFGS: 4 09:36:22 -704.322536 0.635495 BFGS: 5 09:36:24 -704.472180 0.618454 BFGS: 6 09:36:25 -704.576032 0.603196 BFGS: 7 09:36:26 -704.667837 0.588354 BFGS: 8 09:36:28 -704.754560 0.571926 BFGS: 9 09:36:30 -704.844314 0.554088 BFGS: 10 09:36:32 -704.937089 0.540470 BFGS: 11 09:36:33 -705.030661 0.531017 BFGS: 12 09:36:34 -705.124328 0.523956 BFGS: 13 09:36:35 -705.213590 0.517634 BFGS: 14 09:36:37 -705.297166 0.512634 BFGS: 15 09:36:38 -705.375111 0.507074 BFGS: 16 09:36:40 -705.448188 0.502577 BFGS: 17 09:36:41 -705.515219 0.493963 BFGS: 18 09:36:42 -705.581134 0.486292 BFGS: 19 09:36:43 -705.641507 0.477684 BFGS: 20 09:36:44 -705.697056 0.469614 BFGS: 21 09:36:46 -705.750211 0.461126 BFGS: 22 09:36:48 -705.800225 0.453829 BFGS: 23 09:36:48 -705.850542 0.443397 BFGS: 24 09:36:50 -705.899604 0.433863 BFGS: 25 09:36:51 -705.947057 0.423903 BFGS: 26 09:36:52 -705.993711 0.414704 BFGS: 27 09:36:53 -706.040349 0.408082 BFGS: 28 09:36:55 -706.088397 0.400438 BFGS: 29 09:36:56 -706.135106 0.393698 BFGS: 30 09:36:57 -706.181141 0.383909 BFGS: 31 09:36:58 -706.224771 0.369685 BFGS: 32 09:36:59 -706.267323 0.361184 BFGS: 33 09:37:01 -706.310746 0.353662 BFGS: 34 09:37:02 -706.353318 0.342317 BFGS: 35 09:37:03 -706.396310 0.335103 BFGS: 36 09:37:05 -706.438733 0.325608 BFGS: 37 09:37:07 -706.480016 0.313414 BFGS: 38 09:37:09 -706.520488 0.301888 BFGS: 39 09:37:10 -706.558961 0.290612 BFGS: 40 09:37:11 -706.597324 0.279745 BFGS: 41 09:37:12 -706.635252 0.265701 BFGS: 42 09:37:14 -706.672925 0.257323 BFGS: 43 09:37:15 -706.709428 0.247398 BFGS: 44 09:37:17 -706.744450 0.241646 BFGS: 45 09:37:19 -706.779069 0.235334 BFGS: 46 09:37:21 -706.813206 0.229982 BFGS: 47 09:37:22 -706.847006 0.219796 BFGS: 48 09:37:23 -706.880200 0.211833 BFGS: 49 09:37:24 -706.912314 0.202794 BFGS: 50 09:37:26 -706.943433 0.194309 BFGS: 51 09:37:29 -706.973711 0.187202 BFGS: 52 09:37:30 -707.002987 0.181005 BFGS: 53 09:37:32 -707.030799 0.174582 BFGS: 54 09:37:33 -707.057214 0.170757 BFGS: 55 09:37:34 -707.083583 0.171993 BFGS: 56 09:37:35 -707.108393 0.163451 BFGS: 57 09:37:37 -707.134379 0.161688 BFGS: 58 09:37:37 -707.158992 0.150043 BFGS: 59 09:37:39 -707.184319 0.141779 BFGS: 60 09:37:41 -707.209422 0.134786 BFGS: 61 09:37:44 -707.234004 0.129911 BFGS: 62 09:37:45 -707.257294 0.122567 BFGS: 63 09:37:47 -707.280078 0.118747 BFGS: 64 09:37:48 -707.302549 0.119762 BFGS: 65 09:37:50 -707.324295 0.118977 BFGS: 66 09:37:52 -707.345776 0.115917 BFGS: 67 09:37:55 -707.367994 0.109571 BFGS: 68 09:37:58 -707.391788 0.096968 BFGS: 69 09:38:00 -707.413997 0.094325 BFGS: 70 09:38:00 -707.428526 0.095010 BFGS: 71 09:38:02 -707.445691 0.105708 BFGS: 72 09:38:04 -707.453340 0.111307 BFGS: 73 09:38:06 -707.458582 0.111237 BFGS: 74 09:38:07 -707.464866 0.105160 BFGS: 75 09:38:08 -707.470812 0.095655 BFGS: 76 09:38:10 -707.474941 0.084970 BFGS: 77 09:38:11 -707.478730 0.087612 BFGS: 78 09:38:12 -707.481943 0.092666 BFGS: 79 09:38:13 -707.484479 0.092469 BFGS: 80 09:38:15 -707.488324 0.087330 BFGS: 81 09:38:16 -707.490115 0.081876 BFGS: 82 09:38:17 -707.491514 0.077402 BFGS: 83 09:38:18 -707.492950 0.077665 BFGS: 84 09:38:20 -707.495289 0.075014 BFGS: 85 09:38:21 -707.497904 0.077172 BFGS: 86 09:38:22 -707.500458 0.081491 BFGS: 87 09:38:23 -707.503284 0.086027 BFGS: 88 09:38:24 -707.506544 0.089868 BFGS: 89 09:38:25 -707.510096 0.092157 BFGS: 90 09:38:26 -707.513547 0.091762 BFGS: 91 09:38:27 -707.516716 0.088383 BFGS: 92 09:38:28 -707.519778 0.082944 BFGS: 93 09:38:28 -707.522980 0.076784 BFGS: 94 09:38:32 -707.526313 0.069148 BFGS: 95 09:38:34 -707.530619 0.064509 BFGS: 96 09:38:35 -707.535257 0.064054 BFGS: 97 09:38:36 -707.539071 0.064159 BFGS: 98 09:38:36 -707.542918 0.063533 BFGS: 99 09:38:37 -707.546976 0.063867 BFGS: 100 09:38:37 -707.551236 0.064122 BFGS: 101 09:38:38 -707.555617 0.063185 BFGS: 102 09:38:39 -707.559952 0.061945 BFGS: 103 09:38:39 -707.563948 0.060614 BFGS: 104 09:38:40 -707.567621 0.059416 BFGS: 105 09:38:41 -707.570975 0.058201 BFGS: 106 09:38:42 -707.574084 0.056240 BFGS: 107 09:38:43 -707.577285 0.053431 BFGS: 108 09:38:44 -707.580535 0.051590 BFGS: 109 09:38:45 -707.583427 0.049970 BFGS: 110 09:38:45 -707.586543 0.047743 BFGS: 111 09:38:46 -707.589577 0.044859 BFGS: 112 09:38:47 -707.592446 0.050968 BFGS: 113 09:38:48 -707.595103 0.049056 BFGS: 114 09:38:48 -707.597837 0.049964 BFGS: 115 09:38:49 -707.600782 0.050039 BFGS: 116 09:38:49 -707.603671 0.051521 BFGS: 117 09:38:50 -707.606408 0.049553 BFGS: 118 09:38:50 -707.609316 0.048526 BFGS: 119 09:38:51 -707.612696 0.046633 BFGS: 120 09:38:51 -707.616048 0.043171 BFGS: 121 09:38:51 -707.619187 0.042652 BFGS: 122 09:38:51 -707.622380 0.044164 BFGS: 123 09:38:52 -707.625597 0.044592 BFGS: 124 09:38:52 -707.628502 0.043510 BFGS: 125 09:38:52 -707.631342 0.043423 BFGS: 126 09:38:53 -707.634717 0.042721 BFGS: 127 09:38:53 -707.638978 0.041317 BFGS: 128 09:38:53 -707.642850 0.046797 BFGS: 129 09:38:53 -707.646346 0.049134 BFGS: 130 09:38:53 -707.651427 0.040664 BFGS: 131 09:38:54 -707.654775 0.037754 BFGS: 132 09:38:54 -707.657667 0.041494 BFGS: 133 09:38:54 -707.659753 0.038811 BFGS: 134 09:38:54 -707.661608 0.033525 BFGS: 135 09:38:55 -707.663104 0.028539 BFGS: 136 09:38:55 -707.664319 0.023598 BFGS: 137 09:38:55 -707.665376 0.021301 BFGS: 138 09:38:56 -707.666353 0.020061 BFGS: 139 09:38:57 -707.667337 0.018122 BFGS: 140 09:38:57 -707.668111 0.015095 BFGS: 141 09:38:58 -707.668670 0.014190 BFGS: 142 09:38:59 -707.669004 0.013055 BFGS: 143 09:38:59 -707.669438 0.012996 BFGS: 144 09:39:00 -707.669656 0.013023 BFGS: 145 09:39:01 -707.669764 0.013170 BFGS: 146 09:39:03 -707.669886 0.013515 BFGS: 147 09:39:05 -707.669990 0.013712 BFGS: 148 09:39:07 -707.670075 0.013620 BFGS: 149 09:39:09 -707.670126 0.013446 BFGS: 150 09:39:11 -707.670178 0.013243 BFGS: 151 09:39:13 -707.670260 0.012785 BFGS: 152 09:39:14 -707.670296 0.012651 BFGS: 153 09:39:15 -707.670373 0.012369 BFGS: 154 09:39:16 -707.670433 0.012088 BFGS: 155 09:39:17 -707.670519 0.011549 BFGS: 156 09:39:19 -707.670592 0.010894 BFGS: 157 09:39:20 -707.670670 0.010443 BFGS: 158 09:39:21 -707.670735 0.010192 BFGS: 159 09:39:23 -707.670774 0.010069 BFGS: 160 09:39:24 -707.670838 0.009903 BFGS: 161 09:39:27 -707.670879 0.009843 BFGS: 162 09:39:29 -707.670947 0.009632 BFGS: 163 09:39:30 -707.671015 0.009457 BFGS: 164 09:39:30 -707.671207 0.010326 BFGS: 165 09:39:30 -707.671335 0.011244 BFGS: 166 09:39:31 -707.671553 0.012952 BFGS: 167 09:39:32 -707.671909 0.013948 BFGS: 168 09:39:32 -707.672210 0.013433 BFGS: 169 09:39:33 -707.672540 0.011791 BFGS: 170 09:39:35 -707.672823 0.012356 BFGS: 171 09:39:36 -707.673076 0.011961 BFGS: 172 09:39:37 -707.673291 0.009142 BFGS: 173 09:39:37 -707.673727 0.017424 BFGS: 174 09:39:38 -707.673734 0.019291 BFGS: 175 09:39:39 -707.673998 0.016168 BFGS: 176 09:39:40 -707.674140 0.015380 BFGS: 177 09:39:42 -707.674303 0.015390 BFGS: 178 09:39:43 -707.674418 0.014655 BFGS: 179 09:39:43 -707.674542 0.012622 BFGS: 180 09:39:44 -707.674635 0.012794 BFGS: 181 09:39:45 -707.674722 0.013968 BFGS: 182 09:39:46 -707.674798 0.014313 BFGS: 183 09:39:47 -707.674866 0.013695 BFGS: 184 09:39:48 -707.674932 0.012327 BFGS: 185 09:39:49 -707.674992 0.010870 BFGS: 186 09:39:50 -707.675039 0.010203 BFGS: 187 09:39:51 -707.675076 0.009936 BFGS: 188 09:39:52 -707.675106 0.010433 BFGS: 189 09:39:53 -707.675133 0.011228 BFGS: 190 09:39:54 -707.675158 0.011968 BFGS: 191 09:39:55 -707.675180 0.012113 BFGS: 192 09:39:56 -707.675203 0.011375 BFGS: 193 09:39:57 -707.675229 0.009705 BFGS: 194 09:39:58 -707.675252 0.008131 BFGS: 195 09:39:58 -707.675270 0.007760 BFGS: 196 09:39:59 -707.675284 0.007119 BFGS: 197 09:40:00 -707.675300 0.007293 BFGS: 198 09:40:01 -707.675324 0.011143 BFGS: 199 09:40:02 -707.675363 0.022168 BFGS: 200 09:40:02 -707.675417 0.015385 BFGS: 201 09:40:03 -707.675645 0.008180 BFGS: 202 09:40:04 -707.675539 0.012202 BFGS: 203 09:40:04 -707.675703 0.009084 BFGS: 204 09:40:04 -707.675718 0.008670 BFGS: 205 09:40:05 -707.675765 0.005586 BFGS: 206 09:40:05 -707.675781 0.004295 BFGS: 207 09:40:05 -707.675807 0.002646 BFGS: 208 09:40:05 -707.675815 0.001861 BFGS: 209 09:40:05 -707.675820 0.001981 BFGS: 210 09:40:05 -707.675824 0.001892 BFGS: 211 09:40:05 -707.675826 0.001923 BFGS: 212 09:40:06 -707.675828 0.001951 BFGS: 213 09:40:06 -707.675828 0.001978 BFGS: 214 09:40:06 -707.675829 0.002005 BFGS: 215 09:40:06 -707.675830 0.002030 BFGS: 216 09:40:06 -707.675830 0.002049 BFGS: 217 09:40:06 -707.675831 0.002062 BFGS: 218 09:40:06 -707.675832 0.002067 BFGS: 219 09:40:07 -707.675834 0.002061 BFGS: 220 09:40:07 -707.675835 0.002040 BFGS: 221 09:40:07 -707.675836 0.002008 BFGS: 222 09:40:07 -707.675838 0.001963 BFGS: 223 09:40:07 -707.675840 0.001901 BFGS: 224 09:40:08 -707.675843 0.001820 BFGS: 225 09:40:08 -707.675847 0.001810 BFGS: 226 09:40:08 -707.675852 0.002400 BFGS: 227 09:40:09 -707.675857 0.002670 BFGS: 228 09:40:10 -707.675862 0.002486 BFGS: 229 09:40:11 -707.675867 0.002109 BFGS: 230 09:40:12 -707.675871 0.001687 BFGS: 231 09:40:12 -707.675875 0.001884 BFGS: 232 09:40:13 -707.675882 0.002199 BFGS: 233 09:40:13 -707.675890 0.002625 BFGS: 234 09:40:14 -707.675900 0.003018 BFGS: 235 09:40:14 -707.675909 0.002648 BFGS: 236 09:40:15 -707.675915 0.002157 BFGS: 237 09:40:15 -707.675918 0.001124 BFGS: 238 09:40:16 -707.675920 0.000944 BFGS: 239 09:40:16 -707.675921 0.000681 BFGS: 240 09:40:16 -707.675921 0.000441 BFGS: 241 09:40:17 -707.675921 0.000289 BFGS: 242 09:40:17 -707.675922 0.000208 BFGS: 243 09:40:18 -707.675922 0.000177 BFGS: 244 09:40:18 -707.675922 0.000119 BFGS: 245 09:40:19 -707.675922 0.000089 BFGS: 246 09:40:20 -707.675922 0.000078 BFGS: 247 09:40:20 -707.675922 0.000061 BFGS: 248 09:40:21 -707.675922 0.000047 BFGS: 249 09:40:21 -707.675922 0.000040 BFGS: 250 09:40:22 -707.675922 0.000029 BFGS: 251 09:40:23 -707.675922 0.000023 BFGS: 252 09:40:24 -707.675922 0.000020 BFGS: 253 09:40:25 -707.675922 0.000014 BFGS: 254 09:40:26 -707.675922 0.000013 BFGS: 255 09:40:27 -707.675922 0.000011 BFGS: 256 09:40:27 -707.675922 0.000008 BFGS: 257 09:40:28 -707.675922 0.000005 BFGS: 258 09:40:28 -707.675922 0.000004 BFGS: 259 09:40:29 -707.675922 0.000002 BFGS: 260 09:40:30 -707.675922 0.000001 BFGS: 261 09:40:30 -707.675922 0.000001 BFGS: 262 09:40:31 -707.675922 0.000000 BFGS: 263 09:40:32 -707.675922 0.000000 BFGS: 264 09:40:33 -707.675922 0.000000 BFGS: 265 09:40:34 -707.675922 0.000000 BFGS: 266 09:40:35 -707.675922 0.000000 BFGS: 267 09:40:37 -707.675922 0.000000 BFGS: 268 09:40:38 -707.675922 0.000000 BFGS: 269 09:40:39 -707.675922 0.000000 BFGS: 270 09:40:40 -707.675922 0.000000 BFGS: 271 09:40:41 -707.675922 0.000000 BFGS: 272 09:40:42 -707.675922 0.000000 BFGS: 273 09:40:43 -707.675922 0.000000 BFGS: 274 09:40:44 -707.675922 0.000000 BFGS: 275 09:40:44 -707.675922 0.000000 BFGS: 276 09:40:45 -707.675922 0.000000 BFGS: 277 09:40:46 -707.675922 0.000000 BFGS: 278 09:40:46 -707.675922 0.000000 BFGS: 279 09:40:48 -707.675922 0.000000 BFGS: 280 09:40:49 -707.675922 0.000000 BFGS: 281 09:40:50 -707.675922 0.000000 BFGS: 282 09:40:51 -707.675922 0.000000 Minimization converged after 282 steps. Maximum force component: 7.455209193580308e-09 eV/Angstrom Maximum stress component: 8.307172176255502e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.97137774e-01 2.50000000e-01] [5.00000000e-01 9.97137774e-01 2.50000000e-01] [1.00000000e+00 5.02862226e-01 7.50000000e-01] [5.00000000e-01 2.86222617e-03 7.50000000e-01] [3.13728112e-01 9.54206628e-01 6.15462873e-01] [6.86271888e-01 9.54206628e-01 8.84537127e-01] [8.13728112e-01 4.54206628e-01 6.15462873e-01] [1.86271888e-01 4.54206628e-01 8.84537127e-01] [6.86271888e-01 4.57933725e-02 3.84537127e-01] [3.13728112e-01 4.57933725e-02 1.15462873e-01] [1.86271888e-01 5.45793372e-01 3.84537127e-01] [8.13728112e-01 5.45793372e-01 1.15462873e-01] [1.45718281e-01 6.87054630e-02 7.96350249e-01] [8.54281719e-01 6.87054630e-02 7.03649751e-01] [6.45718281e-01 5.68705463e-01 7.96350249e-01] [3.54281719e-01 5.68705463e-01 7.03649751e-01] [8.54281719e-01 9.31294537e-01 2.03649751e-01] [1.45718281e-01 9.31294537e-01 2.96350249e-01] [3.54281719e-01 4.31294537e-01 2.03649751e-01] [6.45718281e-01 4.31294537e-01 2.96350249e-01] [1.46273007e-01 9.35259015e-01 6.69305365e-01] [8.53726993e-01 9.35259015e-01 8.30694635e-01] [6.46273007e-01 4.35259015e-01 6.69305365e-01] [3.53726993e-01 4.35259015e-01 8.30694635e-01] [8.53726993e-01 6.47409847e-02 3.30694635e-01] [1.46273007e-01 6.47409847e-02 1.69305365e-01] [3.53726993e-01 5.64740985e-01 3.30694635e-01] [6.46273007e-01 5.64740985e-01 1.69305365e-01] [9.06552579e-02 9.58346940e-01 4.91361716e-01] [9.09344742e-01 9.58346940e-01 8.63828371e-03] [5.90655258e-01 4.58346940e-01 4.91361716e-01] [4.09344742e-01 4.58346940e-01 8.63828371e-03] [9.09344742e-01 4.16530600e-02 5.08638284e-01] [9.06552579e-02 4.16530600e-02 9.91361716e-01] [4.09344742e-01 5.41653060e-01 5.08638284e-01] [5.90655258e-01 5.41653060e-01 9.91361716e-01] [6.07349950e-01 3.17325146e-01 7.99375006e-01] [3.92650050e-01 3.17325146e-01 7.00624994e-01] [1.07349950e-01 8.17325146e-01 7.99375006e-01] [8.92650050e-01 8.17325146e-01 7.00624994e-01] [3.92650050e-01 6.82674854e-01 2.00624994e-01] [6.07349950e-01 6.82674854e-01 2.99375006e-01] [8.92650050e-01 1.82674854e-01 2.00624994e-01] [1.07349950e-01 1.82674854e-01 2.99375006e-01] [5.40097030e-01 2.48116581e-01 6.81519165e-01] [4.59902970e-01 2.48116581e-01 8.18480835e-01] [4.00970297e-02 7.48116581e-01 6.81519165e-01] [9.59902970e-01 7.48116581e-01 8.18480835e-01] [4.59902970e-01 7.51883419e-01 3.18480835e-01] [5.40097030e-01 7.51883419e-01 1.81519165e-01] [9.59902970e-01 2.51883419e-01 3.18480835e-01] [4.00970297e-02 2.51883419e-01 1.81519165e-01] [7.74961165e-01 1.34933761e-01 6.40102184e-01] [2.25038835e-01 1.34933761e-01 8.59897816e-01] [2.74961165e-01 6.34933761e-01 6.40102184e-01] [7.25038835e-01 6.34933761e-01 8.59897816e-01] [2.25038835e-01 8.65066239e-01 3.59897816e-01] [7.74961165e-01 8.65066239e-01 1.40102184e-01] [7.25038835e-01 3.65066239e-01 3.59897816e-01] [2.74961165e-01 3.65066239e-01 1.40102184e-01] [2.59314018e-01 7.77585722e-01 7.48879615e-01] [7.40685982e-01 7.77585722e-01 7.51120385e-01] [7.59314018e-01 2.77585722e-01 7.48879615e-01] [2.40685982e-01 2.77585722e-01 7.51120385e-01] [7.40685982e-01 2.22414278e-01 2.51120385e-01] [2.59314018e-01 2.22414278e-01 2.48879615e-01] [2.40685982e-01 7.22414278e-01 2.51120385e-01] [7.59314018e-01 7.22414278e-01 2.48879615e-01] [6.77534684e-01 2.29104285e-01 8.70463011e-01] [3.22465316e-01 2.29104285e-01 6.29536989e-01] [1.77534684e-01 7.29104285e-01 8.70463011e-01] [8.22465316e-01 7.29104285e-01 6.29536989e-01] [3.22465316e-01 7.70895715e-01 1.29536989e-01] [6.77534684e-01 7.70895715e-01 3.70463011e-01] [8.22465316e-01 2.70895715e-01 1.29536989e-01] [1.77534684e-01 2.70895715e-01 3.70463011e-01] [6.93782426e-01 8.96898312e-02 7.57571016e-01] [3.06217574e-01 8.96898312e-02 7.42428984e-01] [1.93782426e-01 5.89689831e-01 7.57571016e-01] [8.06217574e-01 5.89689831e-01 7.42428984e-01] [3.06217574e-01 9.10310169e-01 2.42428984e-01] [6.93782426e-01 9.10310169e-01 2.57571016e-01] [8.06217574e-01 4.10310169e-01 2.42428984e-01] [1.93782426e-01 4.10310169e-01 2.57571016e-01] [5.54282607e-01 9.83898195e-02 5.99803128e-01] [4.45717393e-01 9.83898195e-02 9.00196872e-01] [5.42826066e-02 5.98389819e-01 5.99803128e-01] [9.45717393e-01 5.98389819e-01 9.00196872e-01] [4.45717393e-01 9.01610181e-01 4.00196872e-01] [5.54282607e-01 9.01610181e-01 9.98031283e-02] [9.45717393e-01 4.01610181e-01 4.00196872e-01] [5.42826066e-02 4.01610181e-01 9.98031283e-02] [2.31840539e-01 8.86998525e-01 5.90891982e-01] [7.68159461e-01 8.86998525e-01 9.09108018e-01] [7.31840539e-01 3.86998525e-01 5.90891982e-01] [2.68159461e-01 3.86998525e-01 9.09108018e-01] [7.68159461e-01 1.13001475e-01 4.09108018e-01] [2.31840539e-01 1.13001475e-01 9.08919823e-02] [2.68159461e-01 6.13001475e-01 4.09108018e-01] [7.31840539e-01 6.13001475e-01 9.08919823e-02] [5.37821421e-01 7.46239639e-01 8.09452197e-01] [4.62178579e-01 7.46239639e-01 6.90547803e-01] [3.78214209e-02 2.46239639e-01 8.09452197e-01] [9.62178579e-01 2.46239639e-01 6.90547803e-01] [4.62178579e-01 2.53760361e-01 1.90547803e-01] [5.37821421e-01 2.53760361e-01 3.09452197e-01] [9.62178579e-01 7.53760361e-01 1.90547803e-01] [3.78214209e-02 7.53760361e-01 3.09452197e-01] [4.75092862e-01 6.54709273e-01 4.99385689e-01] [5.24907138e-01 6.54709273e-01 6.14310920e-04] [9.75092862e-01 1.54709273e-01 4.99385689e-01] [2.49071381e-02 1.54709273e-01 6.14310920e-04] [5.24907138e-01 3.45290727e-01 5.00614311e-01] [4.75092862e-01 3.45290727e-01 9.99385689e-01] [2.49071381e-02 8.45290727e-01 5.00614311e-01] [9.75092862e-01 8.45290727e-01 9.99385689e-01] [6.04429025e-01 6.78267173e-01 6.73549391e-01] [3.95570975e-01 6.78267173e-01 8.26450609e-01] [1.04429025e-01 1.78267173e-01 6.73549391e-01] [8.95570975e-01 1.78267173e-01 8.26450609e-01] [3.95570975e-01 3.21732827e-01 3.26450609e-01] [6.04429025e-01 3.21732827e-01 1.73549391e-01] [8.95570975e-01 8.21732827e-01 3.26450609e-01] [1.04429025e-01 8.21732827e-01 1.73549391e-01] [5.65242908e-01 6.11923629e-01 4.90229484e-01] [4.34757092e-01 6.11923629e-01 9.77051635e-03] [6.52429076e-02 1.11923629e-01 4.90229484e-01] [9.34757092e-01 1.11923629e-01 9.77051635e-03] [4.34757092e-01 3.88076371e-01 5.09770516e-01] [5.65242908e-01 3.88076371e-01 9.90229484e-01] [9.34757092e-01 8.88076371e-01 5.09770516e-01] [6.52429076e-02 8.88076371e-01 9.90229484e-01] [4.48647591e-01 8.97279498e-01 6.38308118e-01] [5.51352409e-01 8.97279498e-01 8.61691882e-01] [9.48647591e-01 3.97279498e-01 6.38308118e-01] [5.13524093e-02 3.97279498e-01 8.61691882e-01] [5.51352409e-01 1.02720502e-01 3.61691882e-01] [4.48647591e-01 1.02720502e-01 1.38308118e-01] [5.13524093e-02 6.02720502e-01 3.61691882e-01] [9.48647591e-01 6.02720502e-01 1.38308118e-01] [6.69710279e-01 7.80853587e-01 6.06794742e-01] [3.30289721e-01 7.80853587e-01 8.93205258e-01] [1.69710279e-01 2.80853587e-01 6.06794742e-01] [8.30289721e-01 2.80853587e-01 8.93205258e-01] [3.30289721e-01 2.19146413e-01 3.93205258e-01] [6.69710279e-01 2.19146413e-01 1.06794742e-01] [8.30289721e-01 7.19146413e-01 3.93205258e-01] [1.69710279e-01 7.19146413e-01 1.06794742e-01] [6.29819550e-01 9.00438110e-01 7.20842987e-01] [3.70180450e-01 9.00438110e-01 7.79157013e-01] [1.29819550e-01 4.00438110e-01 7.20842987e-01] [8.70180450e-01 4.00438110e-01 7.79157013e-01] [3.70180450e-01 9.95618898e-02 2.79157013e-01] [6.29819550e-01 9.95618898e-02 2.20842987e-01] [8.70180450e-01 5.99561890e-01 2.79157013e-01] [1.29819550e-01 5.99561890e-01 2.20842987e-01] [6.38140841e-01 3.71356811e-02 5.92956322e-01] [3.61859159e-01 3.71356811e-02 9.07043678e-01] [1.38140841e-01 5.37135681e-01 5.92956322e-01] [8.61859159e-01 5.37135681e-01 9.07043678e-01] [3.61859159e-01 9.62864319e-01 4.07043678e-01] [6.38140841e-01 9.62864319e-01 9.29563220e-02] [8.61859159e-01 4.62864319e-01 4.07043678e-01] [1.38140841e-01 4.62864319e-01 9.29563220e-02]] cellpar = Cell([[25.094565380379418, -6.727307257767762e-19, -0.03707295863706061], [-3.9929279382508833e-19, 14.681457810397866, -2.303801224329991e-19], [0.7209824943079924, -2.801296241365857e-19, 9.869383746248273]]) forces = [[-1.75148342e-28 6.43996846e-09 -1.01055409e-28] [-1.75148342e-28 6.43996846e-09 -1.01055409e-28] [ 1.75032814e-28 -6.43996846e-09 9.94739648e-29] [ 1.75015040e-28 -6.43996846e-09 9.92306657e-29] [-1.56862255e-09 -5.27267186e-11 1.54033874e-09] [ 1.56862255e-09 -5.27267186e-11 -1.54033874e-09] [-1.56862255e-09 -5.27267186e-11 1.54033874e-09] [ 1.56862255e-09 -5.27267186e-11 -1.54033874e-09] [ 1.56862255e-09 5.27267186e-11 -1.54033874e-09] [-1.56862255e-09 5.27267186e-11 1.54033874e-09] [ 1.56862255e-09 5.27267186e-11 -1.54033874e-09] [-1.56862255e-09 5.27267186e-11 1.54033874e-09] [ 4.74756071e-09 -1.30321597e-09 -1.16548833e-09] [-4.74756071e-09 -1.30321597e-09 1.16548833e-09] [ 4.74756071e-09 -1.30321597e-09 -1.16548833e-09] [-4.74756071e-09 -1.30321597e-09 1.16548833e-09] [-4.74756071e-09 1.30321597e-09 1.16548833e-09] [ 4.74756071e-09 1.30321597e-09 -1.16548833e-09] [-4.74756071e-09 1.30321597e-09 1.16548833e-09] [ 4.74756071e-09 1.30321597e-09 -1.16548833e-09] [-3.31711746e-10 -2.97032163e-09 -4.79917683e-10] [ 3.31711746e-10 -2.97032163e-09 4.79917683e-10] [-3.31711746e-10 -2.97032163e-09 -4.79917683e-10] [ 3.31711746e-10 -2.97032163e-09 4.79917683e-10] [ 3.31711746e-10 2.97032163e-09 4.79917683e-10] [-3.31711746e-10 2.97032163e-09 -4.79917683e-10] [ 3.31711746e-10 2.97032163e-09 4.79917683e-10] [-3.31711746e-10 2.97032163e-09 -4.79917683e-10] [ 1.95136659e-09 -5.90660420e-09 -2.28248939e-09] [-1.95136659e-09 -5.90660420e-09 2.28248939e-09] [ 1.95136659e-09 -5.90660420e-09 -2.28248939e-09] [-1.95136659e-09 -5.90660420e-09 2.28248939e-09] [-1.95136659e-09 5.90660420e-09 2.28248939e-09] [ 1.95136659e-09 5.90660420e-09 -2.28248939e-09] [-1.95136659e-09 5.90660420e-09 2.28248939e-09] [ 1.95136659e-09 5.90660420e-09 -2.28248939e-09] [ 4.08451037e-09 -4.52811738e-09 1.61599990e-10] [-4.08451037e-09 -4.52811738e-09 -1.61599990e-10] [ 4.08451037e-09 -4.52811738e-09 1.61599990e-10] [-4.08451037e-09 -4.52811738e-09 -1.61599990e-10] [-4.08451037e-09 4.52811738e-09 -1.61599990e-10] [ 4.08451037e-09 4.52811738e-09 1.61599990e-10] [-4.08451037e-09 4.52811738e-09 -1.61599990e-10] [ 4.08451037e-09 4.52811738e-09 1.61599990e-10] [ 1.41722707e-09 8.93481817e-10 2.43067676e-09] [-1.41722707e-09 8.93481817e-10 -2.43067676e-09] [ 1.41722707e-09 8.93481817e-10 2.43067676e-09] [-1.41722707e-09 8.93481817e-10 -2.43067676e-09] [-1.41722707e-09 -8.93481817e-10 -2.43067676e-09] [ 1.41722707e-09 -8.93481817e-10 2.43067676e-09] [-1.41722707e-09 -8.93481817e-10 -2.43067676e-09] [ 1.41722707e-09 -8.93481817e-10 2.43067676e-09] [-4.44409099e-09 2.21100620e-09 -2.41319571e-09] [ 4.44409099e-09 2.21100620e-09 2.41319571e-09] [-4.44409099e-09 2.21100620e-09 -2.41319571e-09] [ 4.44409099e-09 2.21100620e-09 2.41319571e-09] [ 4.44409099e-09 -2.21100620e-09 2.41319571e-09] [-4.44409099e-09 -2.21100620e-09 -2.41319571e-09] [ 4.44409099e-09 -2.21100620e-09 2.41319571e-09] [-4.44409099e-09 -2.21100620e-09 -2.41319571e-09] [ 1.55444599e-09 5.99643519e-09 -1.24007094e-09] [-1.55444599e-09 5.99643519e-09 1.24007094e-09] [ 1.55444599e-09 5.99643519e-09 -1.24007094e-09] [-1.55444599e-09 5.99643519e-09 1.24007094e-09] [-1.55444599e-09 -5.99643519e-09 1.24007094e-09] [ 1.55444599e-09 -5.99643519e-09 -1.24007094e-09] [-1.55444599e-09 -5.99643519e-09 1.24007094e-09] [ 1.55444599e-09 -5.99643519e-09 -1.24007094e-09] [ 1.96907671e-09 -4.12341380e-09 3.08804085e-09] [-1.96907671e-09 -4.12341380e-09 -3.08804085e-09] [ 1.96907671e-09 -4.12341380e-09 3.08804085e-09] [-1.96907671e-09 -4.12341380e-09 -3.08804085e-09] [-1.96907671e-09 4.12341380e-09 -3.08804085e-09] [ 1.96907671e-09 4.12341380e-09 3.08804085e-09] [-1.96907671e-09 4.12341380e-09 -3.08804085e-09] [ 1.96907671e-09 4.12341380e-09 3.08804085e-09] [ 3.56656224e-09 7.11100733e-10 -6.27373687e-10] [-3.56656224e-09 7.11100733e-10 6.27373687e-10] [ 3.56656224e-09 7.11100733e-10 -6.27373687e-10] [-3.56656224e-09 7.11100733e-10 6.27373687e-10] [-3.56656224e-09 -7.11100733e-10 6.27373687e-10] [ 3.56656224e-09 -7.11100733e-10 -6.27373687e-10] [-3.56656224e-09 -7.11100733e-10 6.27373687e-10] [ 3.56656224e-09 -7.11100733e-10 -6.27373687e-10] [ 2.82079606e-09 5.61447759e-09 6.98826069e-09] [-2.82079606e-09 5.61447759e-09 -6.98826069e-09] [ 2.82079606e-09 5.61447759e-09 6.98826069e-09] [-2.82079606e-09 5.61447759e-09 -6.98826069e-09] [-2.82079606e-09 -5.61447759e-09 -6.98826069e-09] [ 2.82079606e-09 -5.61447759e-09 6.98826069e-09] [-2.82079606e-09 -5.61447759e-09 -6.98826069e-09] [ 2.82079606e-09 -5.61447759e-09 6.98826069e-09] [-5.09296833e-09 2.96884366e-09 -2.09117481e-09] [ 5.09296833e-09 2.96884366e-09 2.09117481e-09] [-5.09296833e-09 2.96884366e-09 -2.09117481e-09] [ 5.09296833e-09 2.96884366e-09 2.09117481e-09] [ 5.09296833e-09 -2.96884366e-09 2.09117481e-09] [-5.09296833e-09 -2.96884366e-09 -2.09117481e-09] [ 5.09296833e-09 -2.96884366e-09 2.09117481e-09] [-5.09296833e-09 -2.96884366e-09 -2.09117481e-09] [ 2.15478650e-09 -9.74040248e-10 1.23556603e-09] [-2.15478650e-09 -9.74040248e-10 -1.23556603e-09] [ 2.15478650e-09 -9.74040248e-10 1.23556603e-09] [-2.15478650e-09 -9.74040248e-10 -1.23556603e-09] [-2.15478650e-09 9.74040248e-10 -1.23556603e-09] [ 2.15478650e-09 9.74040248e-10 1.23556603e-09] [-2.15478650e-09 9.74040248e-10 -1.23556603e-09] [ 2.15478650e-09 9.74040248e-10 1.23556603e-09] [ 4.48897670e-09 -1.92080516e-09 -2.47833672e-09] [-4.48897670e-09 -1.92080516e-09 2.47833672e-09] [ 4.48897670e-09 -1.92080516e-09 -2.47833672e-09] [-4.48897670e-09 -1.92080516e-09 2.47833672e-09] [-4.48897670e-09 1.92080516e-09 2.47833672e-09] [ 4.48897670e-09 1.92080516e-09 -2.47833672e-09] [-4.48897670e-09 1.92080516e-09 2.47833672e-09] [ 4.48897670e-09 1.92080516e-09 -2.47833672e-09] [ 4.92812430e-09 -3.71635294e-09 -1.18427363e-09] [-4.92812430e-09 -3.71635294e-09 1.18427363e-09] [ 4.92812430e-09 -3.71635294e-09 -1.18427363e-09] [-4.92812430e-09 -3.71635294e-09 1.18427363e-09] [-4.92812430e-09 3.71635294e-09 1.18427363e-09] [ 4.92812430e-09 3.71635294e-09 -1.18427363e-09] [-4.92812430e-09 3.71635294e-09 1.18427363e-09] [ 4.92812430e-09 3.71635294e-09 -1.18427363e-09] [ 7.38824283e-09 -4.91801849e-09 -2.14488379e-09] [-7.38824283e-09 -4.91801849e-09 2.14488379e-09] [ 7.38824283e-09 -4.91801849e-09 -2.14488379e-09] [-7.38824283e-09 -4.91801849e-09 2.14488379e-09] [-7.38824283e-09 4.91801849e-09 2.14488379e-09] [ 7.38824283e-09 4.91801849e-09 -2.14488379e-09] [-7.38824283e-09 4.91801849e-09 2.14488379e-09] [ 7.38824283e-09 4.91801849e-09 -2.14488379e-09] [-5.99465755e-09 -8.14243614e-10 -7.45520919e-09] [ 5.99465755e-09 -8.14243614e-10 7.45520919e-09] [-5.99465755e-09 -8.14243614e-10 -7.45520919e-09] [ 5.99465755e-09 -8.14243614e-10 7.45520919e-09] [ 5.99465755e-09 8.14243614e-10 7.45520919e-09] [-5.99465755e-09 8.14243614e-10 -7.45520919e-09] [ 5.99465755e-09 8.14243614e-10 7.45520919e-09] [-5.99465755e-09 8.14243614e-10 -7.45520919e-09] [ 2.85582903e-09 -4.47186949e-09 1.37499656e-09] [-2.85582903e-09 -4.47186949e-09 -1.37499656e-09] [ 2.85582903e-09 -4.47186949e-09 1.37499656e-09] [-2.85582903e-09 -4.47186949e-09 -1.37499656e-09] [-2.85582903e-09 4.47186949e-09 -1.37499656e-09] [ 2.85582903e-09 4.47186949e-09 1.37499656e-09] [-2.85582903e-09 4.47186949e-09 -1.37499656e-09] [ 2.85582903e-09 4.47186949e-09 1.37499656e-09] [-6.36114015e-10 9.85390804e-10 8.52385755e-10] [ 6.36114015e-10 9.85390804e-10 -8.52385755e-10] [-6.36114015e-10 9.85390804e-10 8.52385755e-10] [ 6.36114015e-10 9.85390804e-10 -8.52385755e-10] [ 6.36114015e-10 -9.85390804e-10 -8.52385755e-10] [-6.36114015e-10 -9.85390804e-10 8.52385755e-10] [ 6.36114015e-10 -9.85390804e-10 -8.52385755e-10] [-6.36114015e-10 -9.85390804e-10 8.52385755e-10] [ 1.69375734e-09 -3.69297142e-10 -3.00779754e-09] [-1.69375734e-09 -3.69297142e-10 3.00779754e-09] [ 1.69375734e-09 -3.69297142e-10 -3.00779754e-09] [-1.69375734e-09 -3.69297142e-10 3.00779754e-09] [-1.69375734e-09 3.69297142e-10 3.00779754e-09] [ 1.69375734e-09 3.69297142e-10 -3.00779754e-09] [-1.69375734e-09 3.69297142e-10 3.00779754e-09] [ 1.69375734e-09 3.69297142e-10 -3.00779754e-09]] stress = [-1.34524547e-12 -8.30717218e-11 -1.26696813e-11 -3.99975662e-31 -1.36154935e-11 7.34820172e-31] energy per atom = -4.315097083808031 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0