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 16:10:12 -703.211350 0.7977 BFGS: 1 16:10:12 -703.519414 0.6738 BFGS: 2 16:10:12 -704.014639 0.6618 BFGS: 3 16:10:12 -704.104415 0.6565 BFGS: 4 16:10:12 -704.322536 0.6355 BFGS: 5 16:10:12 -704.472180 0.6185 BFGS: 6 16:10:12 -704.576032 0.6032 BFGS: 7 16:10:13 -704.667837 0.5884 BFGS: 8 16:10:13 -704.754560 0.5719 BFGS: 9 16:10:13 -704.844314 0.5541 BFGS: 10 16:10:13 -704.937089 0.5405 BFGS: 11 16:10:13 -705.030661 0.5310 BFGS: 12 16:10:13 -705.124328 0.5240 BFGS: 13 16:10:14 -705.213590 0.5176 BFGS: 14 16:10:14 -705.297166 0.5126 BFGS: 15 16:10:14 -705.375111 0.5071 BFGS: 16 16:10:15 -705.448188 0.5026 BFGS: 17 16:10:15 -705.515219 0.4940 BFGS: 18 16:10:15 -705.581134 0.4863 BFGS: 19 16:10:15 -705.641507 0.4777 BFGS: 20 16:10:16 -705.697056 0.4696 BFGS: 21 16:10:16 -705.750211 0.4611 BFGS: 22 16:10:17 -705.800225 0.4538 BFGS: 23 16:10:18 -705.850542 0.4434 BFGS: 24 16:10:18 -705.899604 0.4339 BFGS: 25 16:10:19 -705.947057 0.4239 BFGS: 26 16:10:20 -705.993711 0.4147 BFGS: 27 16:10:21 -706.040349 0.4081 BFGS: 28 16:10:21 -706.088397 0.4004 BFGS: 29 16:10:22 -706.135106 0.3937 BFGS: 30 16:10:23 -706.181141 0.3839 BFGS: 31 16:10:24 -706.224771 0.3697 BFGS: 32 16:10:24 -706.267323 0.3612 BFGS: 33 16:10:24 -706.310746 0.3537 BFGS: 34 16:10:24 -706.353318 0.3423 BFGS: 35 16:10:24 -706.396310 0.3351 BFGS: 36 16:10:25 -706.438733 0.3256 BFGS: 37 16:10:25 -706.480016 0.3134 BFGS: 38 16:10:25 -706.520488 0.3019 BFGS: 39 16:10:25 -706.558961 0.2906 BFGS: 40 16:10:25 -706.597324 0.2797 BFGS: 41 16:10:25 -706.635252 0.2657 BFGS: 42 16:10:25 -706.672925 0.2573 BFGS: 43 16:10:26 -706.709428 0.2474 BFGS: 44 16:10:26 -706.744450 0.2416 BFGS: 45 16:10:27 -706.779069 0.2353 BFGS: 46 16:10:27 -706.813206 0.2300 BFGS: 47 16:10:28 -706.847006 0.2198 BFGS: 48 16:10:28 -706.880200 0.2118 BFGS: 49 16:10:29 -706.912314 0.2028 BFGS: 50 16:10:29 -706.943433 0.1943 BFGS: 51 16:10:30 -706.973711 0.1872 BFGS: 52 16:10:31 -707.002987 0.1810 BFGS: 53 16:10:32 -707.030799 0.1746 BFGS: 54 16:10:32 -707.057214 0.1708 BFGS: 55 16:10:33 -707.083583 0.1720 BFGS: 56 16:10:34 -707.108393 0.1635 BFGS: 57 16:10:35 -707.134379 0.1617 BFGS: 58 16:10:36 -707.158992 0.1500 BFGS: 59 16:10:36 -707.184319 0.1418 BFGS: 60 16:10:37 -707.209422 0.1348 BFGS: 61 16:10:38 -707.234004 0.1299 BFGS: 62 16:10:38 -707.257294 0.1226 BFGS: 63 16:10:39 -707.280078 0.1187 BFGS: 64 16:10:40 -707.302549 0.1198 BFGS: 65 16:10:40 -707.324295 0.1190 BFGS: 66 16:10:41 -707.345776 0.1159 BFGS: 67 16:10:42 -707.367994 0.1096 BFGS: 68 16:10:42 -707.391788 0.0970 BFGS: 69 16:10:43 -707.413997 0.0943 BFGS: 70 16:10:44 -707.428526 0.0950 BFGS: 71 16:10:45 -707.445691 0.1057 BFGS: 72 16:10:46 -707.453340 0.1113 BFGS: 73 16:10:46 -707.458582 0.1112 BFGS: 74 16:10:47 -707.464866 0.1052 BFGS: 75 16:10:48 -707.470812 0.0957 BFGS: 76 16:10:48 -707.474941 0.0850 BFGS: 77 16:10:49 -707.478730 0.0876 BFGS: 78 16:10:49 -707.481943 0.0927 BFGS: 79 16:10:50 -707.484479 0.0925 BFGS: 80 16:10:50 -707.488324 0.0873 BFGS: 81 16:10:51 -707.490115 0.0819 BFGS: 82 16:10:51 -707.491514 0.0774 BFGS: 83 16:10:52 -707.492950 0.0777 BFGS: 84 16:10:53 -707.495289 0.0750 BFGS: 85 16:10:54 -707.497904 0.0772 BFGS: 86 16:10:54 -707.500458 0.0815 BFGS: 87 16:10:55 -707.503284 0.0860 BFGS: 88 16:10:56 -707.506544 0.0899 BFGS: 89 16:10:56 -707.510096 0.0922 BFGS: 90 16:10:57 -707.513547 0.0918 BFGS: 91 16:10:57 -707.516716 0.0884 BFGS: 92 16:10:58 -707.519778 0.0829 BFGS: 93 16:10:58 -707.522980 0.0768 BFGS: 94 16:10:59 -707.526313 0.0691 BFGS: 95 16:10:59 -707.530619 0.0645 BFGS: 96 16:11:00 -707.535257 0.0641 BFGS: 97 16:11:00 -707.539071 0.0642 BFGS: 98 16:11:01 -707.542918 0.0635 BFGS: 99 16:11:01 -707.546976 0.0639 BFGS: 100 16:11:02 -707.551236 0.0641 BFGS: 101 16:11:02 -707.555617 0.0632 BFGS: 102 16:11:03 -707.559952 0.0619 BFGS: 103 16:11:03 -707.563948 0.0606 BFGS: 104 16:11:04 -707.567621 0.0594 BFGS: 105 16:11:04 -707.570975 0.0582 BFGS: 106 16:11:05 -707.574084 0.0562 BFGS: 107 16:11:05 -707.577285 0.0534 BFGS: 108 16:11:06 -707.580535 0.0516 BFGS: 109 16:11:06 -707.583427 0.0500 BFGS: 110 16:11:07 -707.586543 0.0477 BFGS: 111 16:11:07 -707.589577 0.0449 BFGS: 112 16:11:07 -707.592446 0.0510 BFGS: 113 16:11:08 -707.595103 0.0491 BFGS: 114 16:11:08 -707.597837 0.0500 BFGS: 115 16:11:09 -707.600782 0.0500 BFGS: 116 16:11:09 -707.603671 0.0515 BFGS: 117 16:11:10 -707.606408 0.0496 BFGS: 118 16:11:10 -707.609316 0.0485 BFGS: 119 16:11:11 -707.612696 0.0466 BFGS: 120 16:11:12 -707.616048 0.0432 BFGS: 121 16:11:12 -707.619187 0.0427 BFGS: 122 16:11:13 -707.622380 0.0442 BFGS: 123 16:11:14 -707.625597 0.0446 BFGS: 124 16:11:14 -707.628502 0.0435 BFGS: 125 16:11:15 -707.631342 0.0434 BFGS: 126 16:11:15 -707.634717 0.0427 BFGS: 127 16:11:16 -707.638978 0.0413 BFGS: 128 16:11:16 -707.642850 0.0468 BFGS: 129 16:11:17 -707.646346 0.0491 BFGS: 130 16:11:17 -707.651427 0.0407 BFGS: 131 16:11:18 -707.654775 0.0378 BFGS: 132 16:11:19 -707.657667 0.0415 BFGS: 133 16:11:19 -707.659753 0.0388 BFGS: 134 16:11:20 -707.661608 0.0335 BFGS: 135 16:11:20 -707.663104 0.0285 BFGS: 136 16:11:21 -707.664319 0.0236 BFGS: 137 16:11:21 -707.665376 0.0213 BFGS: 138 16:11:22 -707.666353 0.0201 BFGS: 139 16:11:22 -707.667337 0.0181 BFGS: 140 16:11:23 -707.668111 0.0151 BFGS: 141 16:11:23 -707.668670 0.0142 BFGS: 142 16:11:24 -707.669004 0.0131 BFGS: 143 16:11:25 -707.669438 0.0130 BFGS: 144 16:11:25 -707.669656 0.0130 BFGS: 145 16:11:26 -707.669764 0.0132 BFGS: 146 16:11:26 -707.669886 0.0135 BFGS: 147 16:11:27 -707.669990 0.0137 BFGS: 148 16:11:28 -707.670075 0.0136 BFGS: 149 16:11:28 -707.670126 0.0134 BFGS: 150 16:11:29 -707.670178 0.0132 BFGS: 151 16:11:29 -707.670260 0.0128 BFGS: 152 16:11:30 -707.670296 0.0127 BFGS: 153 16:11:30 -707.670373 0.0124 BFGS: 154 16:11:31 -707.670433 0.0121 BFGS: 155 16:11:32 -707.670519 0.0115 BFGS: 156 16:11:32 -707.670592 0.0109 BFGS: 157 16:11:33 -707.670670 0.0104 BFGS: 158 16:11:33 -707.670735 0.0102 BFGS: 159 16:11:34 -707.670774 0.0101 BFGS: 160 16:11:34 -707.670838 0.0099 BFGS: 161 16:11:35 -707.670879 0.0098 BFGS: 162 16:11:36 -707.670947 0.0096 BFGS: 163 16:11:37 -707.671015 0.0095 BFGS: 164 16:11:37 -707.671207 0.0103 BFGS: 165 16:11:38 -707.671335 0.0112 BFGS: 166 16:11:39 -707.671553 0.0130 BFGS: 167 16:11:39 -707.671909 0.0139 BFGS: 168 16:11:40 -707.672210 0.0134 BFGS: 169 16:11:40 -707.672540 0.0118 BFGS: 170 16:11:41 -707.672823 0.0124 BFGS: 171 16:11:42 -707.673076 0.0120 BFGS: 172 16:11:42 -707.673291 0.0091 BFGS: 173 16:11:43 -707.673727 0.0174 BFGS: 174 16:11:43 -707.673734 0.0193 BFGS: 175 16:11:43 -707.673998 0.0162 BFGS: 176 16:11:44 -707.674140 0.0154 BFGS: 177 16:11:44 -707.674303 0.0154 BFGS: 178 16:11:45 -707.674418 0.0147 BFGS: 179 16:11:45 -707.674542 0.0126 BFGS: 180 16:11:46 -707.674635 0.0128 BFGS: 181 16:11:46 -707.674722 0.0140 BFGS: 182 16:11:47 -707.674798 0.0143 BFGS: 183 16:11:47 -707.674866 0.0137 BFGS: 184 16:11:48 -707.674932 0.0123 BFGS: 185 16:11:49 -707.674992 0.0109 BFGS: 186 16:11:49 -707.675039 0.0102 BFGS: 187 16:11:50 -707.675076 0.0099 BFGS: 188 16:11:50 -707.675106 0.0104 BFGS: 189 16:11:51 -707.675133 0.0112 BFGS: 190 16:11:51 -707.675158 0.0120 BFGS: 191 16:11:52 -707.675180 0.0121 BFGS: 192 16:11:52 -707.675203 0.0114 BFGS: 193 16:11:53 -707.675229 0.0097 BFGS: 194 16:11:53 -707.675252 0.0081 BFGS: 195 16:11:54 -707.675270 0.0078 BFGS: 196 16:11:55 -707.675284 0.0071 BFGS: 197 16:11:55 -707.675300 0.0073 BFGS: 198 16:11:56 -707.675324 0.0111 BFGS: 199 16:11:56 -707.675363 0.0222 BFGS: 200 16:11:57 -707.675417 0.0154 BFGS: 201 16:11:58 -707.675645 0.0082 BFGS: 202 16:11:58 -707.675539 0.0122 BFGS: 203 16:11:59 -707.675703 0.0091 BFGS: 204 16:11:59 -707.675718 0.0087 BFGS: 205 16:11:59 -707.675765 0.0056 BFGS: 206 16:11:59 -707.675781 0.0043 BFGS: 207 16:12:00 -707.675807 0.0026 BFGS: 208 16:12:00 -707.675815 0.0019 BFGS: 209 16:12:00 -707.675820 0.0020 BFGS: 210 16:12:00 -707.675824 0.0019 BFGS: 211 16:12:01 -707.675826 0.0019 BFGS: 212 16:12:01 -707.675828 0.0020 BFGS: 213 16:12:02 -707.675828 0.0020 BFGS: 214 16:12:02 -707.675829 0.0020 BFGS: 215 16:12:02 -707.675830 0.0020 BFGS: 216 16:12:03 -707.675830 0.0020 BFGS: 217 16:12:03 -707.675831 0.0021 BFGS: 218 16:12:04 -707.675832 0.0021 BFGS: 219 16:12:04 -707.675834 0.0021 BFGS: 220 16:12:05 -707.675835 0.0020 BFGS: 221 16:12:05 -707.675836 0.0020 BFGS: 222 16:12:06 -707.675838 0.0020 BFGS: 223 16:12:06 -707.675840 0.0019 BFGS: 224 16:12:07 -707.675843 0.0018 BFGS: 225 16:12:07 -707.675847 0.0018 BFGS: 226 16:12:07 -707.675852 0.0024 BFGS: 227 16:12:08 -707.675857 0.0027 BFGS: 228 16:12:08 -707.675862 0.0025 BFGS: 229 16:12:08 -707.675867 0.0021 BFGS: 230 16:12:09 -707.675871 0.0017 BFGS: 231 16:12:09 -707.675875 0.0019 BFGS: 232 16:12:10 -707.675882 0.0022 BFGS: 233 16:12:10 -707.675890 0.0026 BFGS: 234 16:12:10 -707.675900 0.0030 BFGS: 235 16:12:11 -707.675909 0.0026 BFGS: 236 16:12:11 -707.675915 0.0022 BFGS: 237 16:12:12 -707.675918 0.0011 BFGS: 238 16:12:12 -707.675920 0.0009 BFGS: 239 16:12:13 -707.675921 0.0007 BFGS: 240 16:12:13 -707.675921 0.0004 BFGS: 241 16:12:14 -707.675921 0.0003 BFGS: 242 16:12:14 -707.675922 0.0002 BFGS: 243 16:12:15 -707.675922 0.0002 BFGS: 244 16:12:15 -707.675922 0.0001 BFGS: 245 16:12:15 -707.675922 0.0001 BFGS: 246 16:12:16 -707.675922 0.0001 BFGS: 247 16:12:16 -707.675922 0.0001 BFGS: 248 16:12:17 -707.675922 0.0000 BFGS: 249 16:12:17 -707.675922 0.0000 BFGS: 250 16:12:17 -707.675922 0.0000 BFGS: 251 16:12:18 -707.675922 0.0000 BFGS: 252 16:12:18 -707.675922 0.0000 BFGS: 253 16:12:19 -707.675922 0.0000 BFGS: 254 16:12:19 -707.675922 0.0000 BFGS: 255 16:12:19 -707.675922 0.0000 BFGS: 256 16:12:20 -707.675922 0.0000 BFGS: 257 16:12:20 -707.675922 0.0000 BFGS: 258 16:12:20 -707.675922 0.0000 BFGS: 259 16:12:21 -707.675922 0.0000 BFGS: 260 16:12:21 -707.675922 0.0000 BFGS: 261 16:12:21 -707.675922 0.0000 BFGS: 262 16:12:22 -707.675922 0.0000 BFGS: 263 16:12:22 -707.675922 0.0000 BFGS: 264 16:12:22 -707.675922 0.0000 BFGS: 265 16:12:22 -707.675922 0.0000 BFGS: 266 16:12:23 -707.675922 0.0000 BFGS: 267 16:12:23 -707.675922 0.0000 BFGS: 268 16:12:23 -707.675922 0.0000 BFGS: 269 16:12:24 -707.675922 0.0000 BFGS: 270 16:12:24 -707.675922 0.0000 BFGS: 271 16:12:24 -707.675922 0.0000 BFGS: 272 16:12:25 -707.675922 0.0000 BFGS: 273 16:12:25 -707.675922 0.0000 BFGS: 274 16:12:25 -707.675922 0.0000 BFGS: 275 16:12:26 -707.675922 0.0000 BFGS: 276 16:12:26 -707.675922 0.0000 BFGS: 277 16:12:26 -707.675922 0.0000 BFGS: 278 16:12:27 -707.675922 0.0000 BFGS: 279 16:12:27 -707.675922 0.0000 BFGS: 280 16:12:27 -707.675922 0.0000 BFGS: 281 16:12:27 -707.675922 0.0000 BFGS: 282 16:12:28 -707.675922 0.0000 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 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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 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-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