element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 17:00:34 -409.536310 0.2762 BFGS: 1 17:00:35 -409.591339 0.2574 BFGS: 2 17:00:35 -410.005711 0.1467 BFGS: 3 17:00:36 -410.043380 0.1441 BFGS: 4 17:00:36 -410.066617 0.1401 BFGS: 5 17:00:36 -410.122006 0.1349 BFGS: 6 17:00:37 -410.150236 0.1329 BFGS: 7 17:00:38 -410.163732 0.1324 BFGS: 8 17:00:38 -410.170335 0.1318 BFGS: 9 17:00:40 -410.180965 0.1296 BFGS: 10 17:00:42 -410.192385 0.1260 BFGS: 11 17:00:45 -410.200654 0.1226 BFGS: 12 17:00:48 -410.205639 0.1211 BFGS: 13 17:00:54 -410.210855 0.1209 BFGS: 14 17:00:59 -410.218981 0.1219 BFGS: 15 17:01:03 -410.228529 0.1236 BFGS: 16 17:01:08 -410.235889 0.1239 BFGS: 17 17:01:11 -410.240278 0.1228 BFGS: 18 17:01:17 -410.244355 0.1200 BFGS: 19 17:01:21 -410.250705 0.1135 BFGS: 20 17:01:30 -410.258442 0.1033 BFGS: 21 17:01:34 -410.264585 0.0939 BFGS: 22 17:01:36 -410.268379 0.0891 BFGS: 23 17:01:39 -410.272005 0.0864 BFGS: 24 17:01:45 -410.277385 0.0833 BFGS: 25 17:01:52 -410.283262 0.0795 BFGS: 26 17:01:55 -410.286658 0.0769 BFGS: 27 17:02:00 -410.287918 0.0763 BFGS: 28 17:02:02 -410.288789 0.0758 BFGS: 29 17:02:05 -410.290263 0.0744 BFGS: 30 17:02:10 -410.292431 0.0715 BFGS: 31 17:02:18 -410.294467 0.0681 BFGS: 32 17:02:24 -410.295661 0.0658 BFGS: 33 17:02:33 -410.296529 0.0648 BFGS: 34 17:02:35 -410.297829 0.0633 BFGS: 35 17:02:38 -410.299880 0.0608 BFGS: 36 17:02:41 -410.302277 0.0572 BFGS: 37 17:02:43 -410.303958 0.0544 BFGS: 38 17:02:47 -410.305022 0.0528 BFGS: 39 17:02:50 -410.306271 0.0513 BFGS: 40 17:02:54 -410.308553 0.0486 BFGS: 41 17:02:57 -410.311001 0.0457 BFGS: 42 17:03:01 -410.313364 0.0427 BFGS: 43 17:03:06 -410.315497 0.0398 BFGS: 44 17:03:10 -410.317253 0.0369 BFGS: 45 17:03:13 -410.318684 0.0341 BFGS: 46 17:03:19 -410.320103 0.0316 BFGS: 47 17:03:22 -410.322167 0.0309 BFGS: 48 17:03:27 -410.324546 0.0320 BFGS: 49 17:03:28 -410.326877 0.0330 BFGS: 50 17:03:31 -410.328462 0.0336 BFGS: 51 17:03:34 -410.329370 0.0337 BFGS: 52 17:03:37 -410.331005 0.0341 BFGS: 53 17:03:39 -410.333389 0.0353 BFGS: 54 17:03:41 -410.335812 0.0369 BFGS: 55 17:03:43 -410.337933 0.0386 BFGS: 56 17:03:45 -410.339642 0.0402 BFGS: 57 17:03:47 -410.340890 0.0417 BFGS: 58 17:03:52 -410.341707 0.0426 BFGS: 59 17:03:55 -410.342644 0.0432 BFGS: 60 17:03:58 -410.344322 0.0434 BFGS: 61 17:04:03 -410.345788 0.0429 BFGS: 62 17:04:05 -410.346670 0.0421 BFGS: 63 17:04:07 -410.347161 0.0415 BFGS: 64 17:04:09 -410.347691 0.0409 BFGS: 65 17:04:11 -410.348483 0.0401 BFGS: 66 17:04:12 -410.349342 0.0395 BFGS: 67 17:04:14 -410.349982 0.0392 BFGS: 68 17:04:16 -410.350446 0.0390 BFGS: 69 17:04:17 -410.351012 0.0386 BFGS: 70 17:04:18 -410.351939 0.0375 BFGS: 71 17:04:21 -410.353067 0.0355 BFGS: 72 17:04:24 -410.353968 0.0334 BFGS: 73 17:04:27 -410.354548 0.0318 BFGS: 74 17:04:28 -410.355178 0.0304 BFGS: 75 17:04:30 -410.356384 0.0280 BFGS: 76 17:04:31 -410.358542 0.0237 BFGS: 77 17:04:32 -410.360582 0.0228 BFGS: 78 17:04:33 -410.362297 0.0209 BFGS: 79 17:04:35 -410.363546 0.0173 BFGS: 80 17:04:37 -410.364407 0.0185 BFGS: 81 17:04:40 -410.365020 0.0191 BFGS: 82 17:04:41 -410.366063 0.0187 BFGS: 83 17:04:44 -410.367524 0.0171 BFGS: 84 17:04:48 -410.368702 0.0147 BFGS: 85 17:04:50 -410.369207 0.0135 BFGS: 86 17:04:52 -410.369395 0.0123 BFGS: 87 17:04:54 -410.369581 0.0099 BFGS: 88 17:04:57 -410.369832 0.0059 BFGS: 89 17:05:01 -410.370032 0.0055 BFGS: 90 17:05:05 -410.370114 0.0044 BFGS: 91 17:05:10 -410.370146 0.0038 BFGS: 92 17:05:12 -410.370181 0.0041 BFGS: 93 17:05:13 -410.370238 0.0039 BFGS: 94 17:05:15 -410.370293 0.0026 BFGS: 95 17:05:16 -410.370321 0.0019 BFGS: 96 17:05:18 -410.370329 0.0014 BFGS: 97 17:05:23 -410.370333 0.0014 BFGS: 98 17:05:28 -410.370341 0.0011 BFGS: 99 17:05:29 -410.370348 0.0009 BFGS: 100 17:05:30 -410.370352 0.0007 BFGS: 101 17:05:31 -410.370353 0.0007 BFGS: 102 17:05:33 -410.370353 0.0007 BFGS: 103 17:05:34 -410.370354 0.0007 BFGS: 104 17:05:35 -410.370355 0.0005 BFGS: 105 17:05:39 -410.370356 0.0003 BFGS: 106 17:05:41 -410.370357 0.0003 BFGS: 107 17:05:44 -410.370357 0.0002 BFGS: 108 17:05:46 -410.370357 0.0002 BFGS: 109 17:05:52 -410.370357 0.0002 BFGS: 110 17:05:54 -410.370358 0.0002 BFGS: 111 17:05:57 -410.370358 0.0002 BFGS: 112 17:05:59 -410.370358 0.0001 BFGS: 113 17:06:00 -410.370358 0.0001 BFGS: 114 17:06:01 -410.370358 0.0001 BFGS: 115 17:06:02 -410.370358 0.0001 BFGS: 116 17:06:03 -410.370358 0.0001 BFGS: 117 17:06:05 -410.370358 0.0000 BFGS: 118 17:06:07 -410.370358 0.0000 BFGS: 119 17:06:08 -410.370358 0.0000 BFGS: 120 17:06:09 -410.370358 0.0000 BFGS: 121 17:06:10 -410.370358 0.0000 BFGS: 122 17:06:11 -410.370358 0.0000 BFGS: 123 17:06:11 -410.370358 0.0000 BFGS: 124 17:06:14 -410.370358 0.0000 BFGS: 125 17:06:17 -410.370358 0.0000 BFGS: 126 17:06:19 -410.370358 0.0000 BFGS: 127 17:06:21 -410.370358 0.0000 BFGS: 128 17:06:23 -410.370358 0.0000 BFGS: 129 17:06:25 -410.370358 0.0000 BFGS: 130 17:06:26 -410.370358 0.0000 BFGS: 131 17:06:27 -410.370358 0.0000 BFGS: 132 17:06:29 -410.370358 0.0000 BFGS: 133 17:06:31 -410.370358 0.0000 BFGS: 134 17:06:34 -410.370358 0.0000 BFGS: 135 17:06:38 -410.370358 0.0000 BFGS: 136 17:06:41 -410.370358 0.0000 BFGS: 137 17:06:43 -410.370358 0.0000 BFGS: 138 17:06:45 -410.370358 0.0000 BFGS: 139 17:06:48 -410.370358 0.0000 BFGS: 140 17:06:50 -410.370358 0.0000 BFGS: 141 17:06:52 -410.370358 0.0000 BFGS: 142 17:06:53 -410.370358 0.0000 BFGS: 143 17:06:55 -410.370358 0.0000 BFGS: 144 17:06:56 -410.370358 0.0000 BFGS: 145 17:06:57 -410.370358 0.0000 BFGS: 146 17:07:00 -410.370358 0.0000 BFGS: 147 17:07:03 -410.370358 0.0000 BFGS: 148 17:07:04 -410.370358 0.0000 BFGS: 149 17:07:05 -410.370358 0.0000 BFGS: 150 17:07:06 -410.370358 0.0000 BFGS: 151 17:07:08 -410.370358 0.0000 BFGS: 152 17:07:09 -410.370358 0.0000 BFGS: 153 17:07:10 -410.370358 0.0000 BFGS: 154 17:07:10 -410.370358 0.0000 BFGS: 155 17:07:11 -410.370358 0.0000 BFGS: 156 17:07:12 -410.370358 0.0000 BFGS: 157 17:07:12 -410.370358 0.0000 BFGS: 158 17:07:13 -410.370358 0.0000 BFGS: 159 17:07:14 -410.370358 0.0000 BFGS: 160 17:07:14 -410.370358 0.0000 BFGS: 161 17:07:15 -410.370358 0.0000 BFGS: 162 17:07:16 -410.370358 0.0000 BFGS: 163 17:07:16 -410.370358 0.0000 BFGS: 164 17:07:17 -410.370358 0.0000 BFGS: 165 17:07:17 -410.370358 0.0000 BFGS: 166 17:07:18 -410.370358 0.0000 BFGS: 167 17:07:19 -410.370358 0.0000 BFGS: 168 17:07:20 -410.370358 0.0000 BFGS: 169 17:07:22 -410.370358 0.0000 BFGS: 170 17:07:22 -410.370358 0.0000 BFGS: 171 17:07:23 -410.370358 0.0000 BFGS: 172 17:07:24 -410.370358 0.0000 BFGS: 173 17:07:24 -410.370358 0.0000 BFGS: 174 17:07:26 -410.370358 0.0000 BFGS: 175 17:07:27 -410.370358 0.0000 BFGS: 176 17:07:29 -410.370358 0.0000 BFGS: 177 17:07:30 -410.370358 0.0000 BFGS: 178 17:07:31 -410.370358 0.0000 BFGS: 179 17:07:33 -410.370358 0.0000 BFGS: 180 17:07:36 -410.370358 0.0000 BFGS: 181 17:07:38 -410.370358 0.0000 BFGS: 182 17:07:39 -410.370358 0.0000 BFGS: 183 17:07:42 -410.370358 0.0000 Minimization converged after 183 steps. Maximum force component: 7.0731964076530225e-09 eV/Angstrom Maximum stress component: 6.860422397557343e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.52644912e-01 9.16042170e-01 5.01802148e-01] [8.39578298e-02 2.36602742e-01 5.01802148e-01] [7.63397258e-01 8.47355088e-01 5.01802148e-01] [8.19311579e-01 2.49375504e-01 8.35135481e-01] [7.50624496e-01 5.69936075e-01 8.35135481e-01] [4.30063925e-01 1.80688421e-01 8.35135481e-01] [4.85978245e-01 5.82708837e-01 1.68468814e-01] [4.17291163e-01 9.03269409e-01 1.68468814e-01] [9.67305914e-02 5.14021755e-01 1.68468814e-01] [8.47355088e-01 8.39578298e-02 4.98197852e-01] [9.16042170e-01 7.63397258e-01 4.98197852e-01] [2.36602742e-01 1.52644912e-01 4.98197852e-01] [5.14021755e-01 4.17291163e-01 8.31531186e-01] [5.82708837e-01 9.67305914e-02 8.31531186e-01] [9.03269409e-01 4.85978245e-01 8.31531186e-01] [1.80688421e-01 7.50624496e-01 1.64864519e-01] [2.49375504e-01 4.30063925e-01 1.64864519e-01] [5.69936075e-01 8.19311579e-01 1.64864519e-01] [3.97147077e-02 7.70680945e-01 6.04067535e-01] [2.29319055e-01 2.69033763e-01 6.04067535e-01] [7.30966237e-01 9.60285292e-01 6.04067535e-01] [7.06381374e-01 1.04014278e-01 9.37400868e-01] [8.95985722e-01 6.02367096e-01 9.37400868e-01] [3.97632904e-01 2.93618626e-01 9.37400868e-01] [3.73048041e-01 4.37347611e-01 2.70734201e-01] [5.62652389e-01 9.35700430e-01 2.70734201e-01] [6.42995703e-02 6.26951959e-01 2.70734201e-01] [9.60285292e-01 2.29319055e-01 3.95932465e-01] [7.70680945e-01 7.30966237e-01 3.95932465e-01] [2.69033763e-01 3.97147077e-02 3.95932465e-01] [6.26951959e-01 5.62652389e-01 7.29265799e-01] [4.37347611e-01 6.42995703e-02 7.29265799e-01] [9.35700430e-01 3.73048041e-01 7.29265799e-01] [2.93618626e-01 8.95985722e-01 6.25991321e-02] [1.04014278e-01 3.97632904e-01 6.25991321e-02] [6.02367096e-01 7.06381374e-01 6.25991321e-02] [1.69566163e-02 8.84143741e-01 7.01157384e-01] [1.15856259e-01 1.32812876e-01 7.01157384e-01] [8.67187124e-01 9.83043384e-01 7.01157384e-01] [6.83623283e-01 2.17477074e-01 3.44907178e-02] [7.82522926e-01 4.66146209e-01 3.44907178e-02] [5.33853791e-01 3.16376717e-01 3.44907178e-02] [3.50289950e-01 5.50810407e-01 3.67824051e-01] [4.49189593e-01 7.99479542e-01 3.67824051e-01] [2.00520458e-01 6.49710050e-01 3.67824051e-01] [9.83043384e-01 1.15856259e-01 2.98842616e-01] [8.84143741e-01 8.67187124e-01 2.98842616e-01] [1.32812876e-01 1.69566163e-02 2.98842616e-01] [6.49710050e-01 4.49189593e-01 6.32175949e-01] [5.50810407e-01 2.00520458e-01 6.32175949e-01] [7.99479542e-01 3.50289950e-01 6.32175949e-01] [3.16376717e-01 7.82522926e-01 9.65509282e-01] [2.17477074e-01 5.33853791e-01 9.65509282e-01] [4.66146209e-01 6.83623283e-01 9.65509282e-01] [8.10686724e-01 7.82052732e-01 7.71778471e-01] [2.17947268e-01 2.86339918e-02 7.71778471e-01] [9.71366008e-01 1.89313276e-01 7.71778471e-01] [4.77353391e-01 1.15386066e-01 1.05111804e-01] [8.84613934e-01 3.61967325e-01 1.05111804e-01] [6.38032675e-01 5.22646609e-01 1.05111804e-01] [1.44020058e-01 4.48719399e-01 4.38445138e-01] [5.51280601e-01 6.95300659e-01 4.38445138e-01] [3.04699341e-01 8.55979942e-01 4.38445138e-01] [1.89313276e-01 2.17947268e-01 2.28221529e-01] [7.82052732e-01 9.71366008e-01 2.28221529e-01] [2.86339918e-02 8.10686724e-01 2.28221529e-01] [8.55979942e-01 5.51280601e-01 5.61554862e-01] [4.48719399e-01 3.04699341e-01 5.61554862e-01] [6.95300659e-01 1.44020058e-01 5.61554862e-01] [5.22646609e-01 8.84613934e-01 8.94888196e-01] [1.15386066e-01 6.38032675e-01 8.94888196e-01] [3.61967325e-01 4.77353391e-01 8.94888196e-01] [2.65083985e-01 8.17252552e-01 5.70398531e-01] [1.82747448e-01 4.47831433e-01 5.70398531e-01] [5.52168567e-01 7.34916015e-01 5.70398531e-01] [9.31750651e-01 1.50585885e-01 9.03731865e-01] [8.49414115e-01 7.81164766e-01 9.03731865e-01] [2.18835234e-01 6.82493488e-02 9.03731865e-01] [5.98417318e-01 4.83919219e-01 2.37065198e-01] [5.16080781e-01 1.14498099e-01 2.37065198e-01] [8.85501901e-01 4.01582682e-01 2.37065198e-01] [7.34916015e-01 1.82747448e-01 4.29601469e-01] [8.17252552e-01 5.52168567e-01 4.29601469e-01] [4.47831433e-01 2.65083985e-01 4.29601469e-01] [4.01582682e-01 5.16080781e-01 7.62934802e-01] [4.83919219e-01 8.85501901e-01 7.62934802e-01] [1.14498099e-01 5.98417318e-01 7.62934802e-01] [6.82493488e-02 8.49414115e-01 9.62681354e-02] [1.50585885e-01 2.18835234e-01 9.62681354e-02] [7.81164766e-01 9.31750651e-01 9.62681354e-02] [1.20450535e-16 2.40901071e-16 1.22511311e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [6.85597851e-17 2.53822792e-16 8.38260460e-01] [6.66666667e-01 3.33333333e-01 1.71593793e-01] [3.33333333e-01 6.66666667e-01 5.04927127e-01] [7.34071662e-17 3.08279707e-16 1.61739540e-01] [6.66666667e-01 3.33333333e-01 4.95072873e-01] [3.33333333e-01 6.66666667e-01 8.28406207e-01] [9.72843906e-17 2.74850662e-16 5.78142551e-01] [6.66666667e-01 3.33333333e-01 9.11475884e-01] [3.33333333e-01 6.66666667e-01 2.44809218e-01] [4.46825607e-17 2.87251837e-16 4.21857449e-01] [6.66666667e-01 3.33333333e-01 7.55190782e-01] [3.33333333e-01 6.66666667e-01 8.85241158e-02] [7.83598807e-01 7.33344540e-01 6.22591408e-01] [2.66655460e-01 5.02542672e-02 6.22591408e-01] [9.49745733e-01 2.16401193e-01 6.22591408e-01] [4.50265473e-01 6.66778730e-02 9.55924741e-01] [9.33322127e-01 3.83587601e-01 9.55924741e-01] [6.16412399e-01 5.49734527e-01 9.55924741e-01] [1.16932140e-01 4.00011206e-01 2.89258074e-01] [5.99988794e-01 7.16920934e-01 2.89258074e-01] [2.83079066e-01 8.83067860e-01 2.89258074e-01] [2.16401193e-01 2.66655460e-01 3.77408592e-01] [7.33344540e-01 9.49745733e-01 3.77408592e-01] [5.02542672e-02 7.83598807e-01 3.77408592e-01] [8.83067860e-01 5.99988794e-01 7.10741926e-01] [4.00011206e-01 2.83079066e-01 7.10741926e-01] [7.16920934e-01 1.16932140e-01 7.10741926e-01] [5.49734527e-01 9.33322127e-01 4.40752589e-02] [6.66778730e-02 6.16412399e-01 4.40752589e-02] [3.83587601e-01 4.50265473e-01 4.40752589e-02] [6.31216427e-01 5.60607127e-01 5.17729804e-01] [4.39392873e-01 7.06092996e-02 5.17729804e-01] [9.29390700e-01 3.68783573e-01 5.17729804e-01] [2.97883094e-01 8.93940461e-01 8.51063138e-01] [1.06059539e-01 4.03942633e-01 8.51063138e-01] [5.96057367e-01 7.02116906e-01 8.51063138e-01] [9.64549760e-01 2.27273794e-01 1.84396471e-01] [7.72726206e-01 7.37275966e-01 1.84396471e-01] [2.62724034e-01 3.54502397e-02 1.84396471e-01] [3.68783573e-01 4.39392873e-01 4.82270196e-01] [5.60607127e-01 9.29390700e-01 4.82270196e-01] [7.06092996e-02 6.31216427e-01 4.82270196e-01] [3.54502397e-02 7.72726206e-01 8.15603529e-01] [2.27273794e-01 2.62724034e-01 8.15603529e-01] [7.37275966e-01 9.64549760e-01 8.15603529e-01] [7.02116906e-01 1.06059539e-01 1.48936862e-01] [8.93940461e-01 5.96057367e-01 1.48936862e-01] [4.03942633e-01 2.97883094e-01 1.48936862e-01] [2.31462142e-01 8.28019371e-01 7.06675558e-01] [1.71980629e-01 4.03442771e-01 7.06675558e-01] [5.96557229e-01 7.68537858e-01 7.06675558e-01] [8.98128809e-01 1.61352704e-01 4.00088914e-02] [8.38647296e-01 7.36776104e-01 4.00088914e-02] [2.63223896e-01 1.01871191e-01 4.00088914e-02] [5.64795475e-01 4.94686038e-01 3.73342225e-01] [5.05313962e-01 7.01094376e-02 3.73342225e-01] [9.29890562e-01 4.35204525e-01 3.73342225e-01] [7.68537858e-01 1.71980629e-01 2.93324442e-01] [8.28019371e-01 5.96557229e-01 2.93324442e-01] [4.03442771e-01 2.31462142e-01 2.93324442e-01] [4.35204525e-01 5.05313962e-01 6.26657775e-01] [4.94686038e-01 9.29890562e-01 6.26657775e-01] [7.01094376e-02 5.64795475e-01 6.26657775e-01] [1.01871191e-01 8.38647296e-01 9.59991109e-01] [1.61352704e-01 2.63223896e-01 9.59991109e-01] [7.36776104e-01 8.98128809e-01 9.59991109e-01]] cellpar = Cell([[12.817338213813871, -2.3207390098832666e-13, 4.774335541902165e-17], [-6.408669106906732, 11.10014050205996, 9.856904470884021e-17], [9.72997965146886e-16, 1.1330321139570433e-15, 21.433891909063757]]) forces = [[ 2.02030154e-09 -2.36143265e-09 7.05831167e-10] [ 1.03490990e-09 2.93034878e-09 7.05831167e-10] [-3.05521144e-09 -5.68916130e-10 7.05831167e-10] [ 2.02030154e-09 -2.36143265e-09 7.05831167e-10] [ 1.03490990e-09 2.93034878e-09 7.05831167e-10] [-3.05521144e-09 -5.68916130e-10 7.05831167e-10] [ 2.02030154e-09 -2.36143265e-09 7.05831167e-10] [ 1.03490990e-09 2.93034878e-09 7.05831167e-10] [-3.05521144e-09 -5.68916130e-10 7.05831167e-10] [-2.02030154e-09 2.36143265e-09 -7.05831167e-10] [-1.03490990e-09 -2.93034878e-09 -7.05831167e-10] [ 3.05521144e-09 5.68916130e-10 -7.05831167e-10] [-2.02030154e-09 2.36143265e-09 -7.05831167e-10] [-1.03490990e-09 -2.93034878e-09 -7.05831167e-10] [ 3.05521144e-09 5.68916130e-10 -7.05831167e-10] [-2.02030154e-09 2.36143265e-09 -7.05831167e-10] [-1.03490990e-09 -2.93034878e-09 -7.05831167e-10] [ 3.05521144e-09 5.68916130e-10 -7.05831167e-10] [-4.88730382e-09 5.34573752e-09 -6.66370045e-09] [-2.18589259e-09 -6.90539803e-09 -6.66370045e-09] [ 7.07319641e-09 1.55966050e-09 -6.66370045e-09] [-4.88730382e-09 5.34573752e-09 -6.66370045e-09] [-2.18589259e-09 -6.90539803e-09 -6.66370045e-09] [ 7.07319641e-09 1.55966050e-09 -6.66370045e-09] [-4.88730382e-09 5.34573752e-09 -6.66370045e-09] [-2.18589259e-09 -6.90539803e-09 -6.66370045e-09] [ 7.07319641e-09 1.55966050e-09 -6.66370045e-09] [ 4.88730382e-09 -5.34573752e-09 6.66370045e-09] [ 2.18589259e-09 6.90539803e-09 6.66370045e-09] [-7.07319641e-09 -1.55966050e-09 6.66370045e-09] [ 4.88730382e-09 -5.34573752e-09 6.66370045e-09] [ 2.18589259e-09 6.90539803e-09 6.66370045e-09] [-7.07319641e-09 -1.55966050e-09 6.66370045e-09] [ 4.88730382e-09 -5.34573752e-09 6.66370045e-09] [ 2.18589259e-09 6.90539803e-09 6.66370045e-09] [-7.07319641e-09 -1.55966050e-09 6.66370045e-09] [-2.15946749e-09 -5.18642100e-09 3.26847785e-10] [ 5.57130609e-09 7.23056794e-10 3.26847785e-10] [-3.41183860e-09 4.46336421e-09 3.26847785e-10] [-2.15946749e-09 -5.18642100e-09 3.26847785e-10] [ 5.57130609e-09 7.23056794e-10 3.26847785e-10] [-3.41183860e-09 4.46336421e-09 3.26847785e-10] [-2.15946749e-09 -5.18642100e-09 3.26847785e-10] [ 5.57130609e-09 7.23056794e-10 3.26847785e-10] [-3.41183860e-09 4.46336421e-09 3.26847785e-10] [ 2.15946749e-09 5.18642100e-09 -3.26847785e-10] [-5.57130609e-09 -7.23056794e-10 -3.26847785e-10] [ 3.41183860e-09 -4.46336421e-09 -3.26847785e-10] [ 2.15946749e-09 5.18642100e-09 -3.26847785e-10] [-5.57130609e-09 -7.23056794e-10 -3.26847785e-10] [ 3.41183860e-09 -4.46336421e-09 -3.26847785e-10] [ 2.15946749e-09 5.18642100e-09 -3.26847785e-10] [-5.57130609e-09 -7.23056794e-10 -3.26847785e-10] [ 3.41183860e-09 -4.46336421e-09 -3.26847785e-10] [ 2.33966512e-09 1.16897707e-09 -3.15855288e-09] [-2.18219640e-09 1.44172089e-09 -3.15855288e-09] [-1.57468715e-10 -2.61069796e-09 -3.15855288e-09] [ 2.33966512e-09 1.16897707e-09 -3.15855288e-09] [-2.18219640e-09 1.44172089e-09 -3.15855288e-09] [-1.57468715e-10 -2.61069796e-09 -3.15855288e-09] [ 2.33966512e-09 1.16897707e-09 -3.15855288e-09] [-2.18219640e-09 1.44172089e-09 -3.15855288e-09] [-1.57468715e-10 -2.61069796e-09 -3.15855288e-09] [-2.33966512e-09 -1.16897707e-09 3.15855288e-09] [ 2.18219640e-09 -1.44172089e-09 3.15855288e-09] [ 1.57468715e-10 2.61069796e-09 3.15855288e-09] [-2.33966512e-09 -1.16897707e-09 3.15855288e-09] [ 2.18219640e-09 -1.44172089e-09 3.15855288e-09] [ 1.57468715e-10 2.61069796e-09 3.15855288e-09] [-2.33966512e-09 -1.16897707e-09 3.15855288e-09] [ 2.18219640e-09 -1.44172089e-09 3.15855288e-09] [ 1.57468715e-10 2.61069796e-09 3.15855288e-09] [-2.33183142e-09 -3.70260501e-09 -3.81145578e-10] [ 4.37246571e-09 -1.68122738e-10 -3.81145578e-10] [-2.04063429e-09 3.87072775e-09 -3.81145578e-10] [-2.33183142e-09 -3.70260501e-09 -3.81145578e-10] [ 4.37246571e-09 -1.68122738e-10 -3.81145578e-10] [-2.04063429e-09 3.87072775e-09 -3.81145578e-10] [-2.33183142e-09 -3.70260501e-09 -3.81145578e-10] [ 4.37246571e-09 -1.68122738e-10 -3.81145578e-10] [-2.04063429e-09 3.87072775e-09 -3.81145578e-10] [ 2.33183142e-09 3.70260501e-09 3.81145578e-10] [-4.37246571e-09 1.68122738e-10 3.81145578e-10] [ 2.04063429e-09 -3.87072775e-09 3.81145578e-10] [ 2.33183142e-09 3.70260501e-09 3.81145578e-10] [-4.37246571e-09 1.68122738e-10 3.81145578e-10] [ 2.04063429e-09 -3.87072775e-09 3.81145578e-10] [ 2.33183142e-09 3.70260501e-09 3.81145578e-10] [-4.37246571e-09 1.68122738e-10 3.81145578e-10] [ 2.04063429e-09 -3.87072775e-09 3.81145578e-10] [ 3.93867603e-31 4.75068733e-32 -2.34838325e-31] [ 2.80863806e-31 -5.08538966e-45 1.04619074e-48] [ 3.86187734e-31 6.08087978e-32 -2.34838325e-31] [ 2.87838825e-25 3.35181370e-25 6.34072165e-09] [ 2.87838579e-25 3.35181553e-25 6.34072165e-09] [ 2.87838895e-25 3.35181492e-25 6.34072165e-09] [-2.87838579e-25 -3.35181553e-25 -6.34072165e-09] [-2.87838544e-25 -3.35181613e-25 -6.34072165e-09] [-2.87838544e-25 -3.35181613e-25 -6.34072165e-09] [-1.51379128e-25 -1.76277207e-25 -3.33468682e-09] [-1.51379110e-25 -1.76277237e-25 -3.33468682e-09] [-1.51379137e-25 -1.76277192e-25 -3.33468682e-09] [ 1.51379110e-25 1.76277237e-25 3.33468682e-09] [ 1.51379128e-25 1.76277207e-25 3.33468682e-09] [ 1.51379101e-25 1.76277253e-25 3.33468682e-09] [ 5.85644955e-10 2.47906717e-09 -3.75671263e-09] [-2.43975763e-09 -7.32350177e-10 -3.75671263e-09] [ 1.85411267e-09 -1.74671699e-09 -3.75671263e-09] [ 5.85644955e-10 2.47906717e-09 -3.75671263e-09] [-2.43975763e-09 -7.32350177e-10 -3.75671263e-09] [ 1.85411267e-09 -1.74671699e-09 -3.75671263e-09] [ 5.85644955e-10 2.47906717e-09 -3.75671263e-09] [-2.43975763e-09 -7.32350177e-10 -3.75671263e-09] [ 1.85411267e-09 -1.74671699e-09 -3.75671263e-09] [-5.85644955e-10 -2.47906717e-09 3.75671263e-09] [ 2.43975763e-09 7.32350177e-10 3.75671263e-09] [-1.85411267e-09 1.74671699e-09 3.75671263e-09] [-5.85644955e-10 -2.47906717e-09 3.75671263e-09] [ 2.43975763e-09 7.32350177e-10 3.75671263e-09] [-1.85411267e-09 1.74671699e-09 3.75671263e-09] [-5.85644955e-10 -2.47906717e-09 3.75671263e-09] [ 2.43975763e-09 7.32350177e-10 3.75671263e-09] [-1.85411267e-09 1.74671699e-09 3.75671263e-09] [-4.88229648e-09 -1.03584613e-09 -5.22819666e-09] [ 3.33821730e-09 -3.71026972e-09 -5.22819666e-09] [ 1.54407918e-09 4.74611585e-09 -5.22819666e-09] [-4.88229648e-09 -1.03584613e-09 -5.22819666e-09] [ 3.33821730e-09 -3.71026972e-09 -5.22819666e-09] [ 1.54407918e-09 4.74611585e-09 -5.22819666e-09] [-4.88229648e-09 -1.03584613e-09 -5.22819666e-09] [ 3.33821730e-09 -3.71026972e-09 -5.22819666e-09] [ 1.54407918e-09 4.74611585e-09 -5.22819666e-09] [ 4.88229648e-09 1.03584613e-09 5.22819666e-09] [-3.33821730e-09 3.71026972e-09 5.22819666e-09] [-1.54407918e-09 -4.74611585e-09 5.22819666e-09] [ 4.88229648e-09 1.03584613e-09 5.22819666e-09] [-3.33821730e-09 3.71026972e-09 5.22819666e-09] [-1.54407918e-09 -4.74611585e-09 5.22819666e-09] [ 4.88229648e-09 1.03584613e-09 5.22819666e-09] [-3.33821730e-09 3.71026972e-09 5.22819666e-09] [-1.54407918e-09 -4.74611585e-09 5.22819666e-09] [ 1.51069195e-09 7.64186234e-11 -4.39524560e-09] [-8.21526443e-10 1.27008829e-09 -4.39524560e-09] [-6.89165505e-10 -1.34650692e-09 -4.39524560e-09] [ 1.51069195e-09 7.64186234e-11 -4.39524560e-09] [-8.21526443e-10 1.27008829e-09 -4.39524560e-09] [-6.89165505e-10 -1.34650692e-09 -4.39524560e-09] [ 1.51069195e-09 7.64186234e-11 -4.39524560e-09] [-8.21526443e-10 1.27008829e-09 -4.39524560e-09] [-6.89165505e-10 -1.34650692e-09 -4.39524560e-09] [-1.51069195e-09 -7.64186234e-11 4.39524560e-09] [ 8.21526443e-10 -1.27008829e-09 4.39524560e-09] [ 6.89165505e-10 1.34650692e-09 4.39524560e-09] [-1.51069195e-09 -7.64186234e-11 4.39524560e-09] [ 8.21526443e-10 -1.27008829e-09 4.39524560e-09] [ 6.89165505e-10 1.34650692e-09 4.39524560e-09] [-1.51069195e-09 -7.64186234e-11 4.39524560e-09] [ 8.21526443e-10 -1.27008829e-09 4.39524560e-09] [ 6.89165505e-10 1.34650692e-09 4.39524560e-09]] stress = [-4.57568569e-11 -4.57568569e-11 6.86042240e-11 -4.92079135e-26 -1.58002661e-26 1.39580429e-26] energy per atom = -2.5809456470873298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0