element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 14:56:10 -533.133247 1.381142 BFGS: 1 14:56:10 -534.604135 1.364759 BFGS: 2 14:56:11 -537.068615 1.336778 BFGS: 3 14:56:12 -539.008895 1.302230 BFGS: 4 14:56:13 -540.784945 1.274616 BFGS: 5 14:56:14 -542.461218 1.248170 BFGS: 6 14:56:14 -544.027981 1.235677 BFGS: 7 14:56:15 -545.464586 1.274880 BFGS: 8 14:56:16 -546.761040 1.239819 BFGS: 9 14:56:17 -547.922639 1.149392 BFGS: 10 14:56:17 -548.959314 1.120870 BFGS: 11 14:56:18 -549.858243 1.088491 BFGS: 12 14:56:19 -550.551292 1.053318 BFGS: 13 14:56:20 -550.940671 1.018423 BFGS: 14 14:56:21 -551.067660 0.995462 BFGS: 15 14:56:21 -551.194558 0.968058 BFGS: 16 14:56:23 -551.316543 0.943890 BFGS: 17 14:56:24 -551.437314 0.922481 BFGS: 18 14:56:25 -551.557854 0.902896 BFGS: 19 14:56:26 -551.678396 0.884565 BFGS: 20 14:56:27 -551.799018 0.867134 BFGS: 21 14:56:27 -551.919700 0.850380 BFGS: 22 14:56:28 -552.040362 0.834155 BFGS: 23 14:56:29 -552.160885 0.818355 BFGS: 24 14:56:30 -552.281131 0.802909 BFGS: 25 14:56:30 -552.400953 0.787763 BFGS: 26 14:56:31 -552.520202 0.772877 BFGS: 27 14:56:32 -552.638731 0.758220 BFGS: 28 14:56:32 -552.756401 0.743767 BFGS: 29 14:56:33 -552.873077 0.729498 BFGS: 30 14:56:34 -552.988639 0.715398 BFGS: 31 14:56:34 -553.102972 0.701452 BFGS: 32 14:56:34 -553.215975 0.687649 BFGS: 33 14:56:35 -553.327556 0.673978 BFGS: 34 14:56:35 -553.437634 0.660431 BFGS: 35 14:56:36 -553.546134 0.647000 BFGS: 36 14:56:36 -553.652996 0.633681 BFGS: 37 14:56:37 -553.758165 0.620467 BFGS: 38 14:56:38 -553.861594 0.607354 BFGS: 39 14:56:38 -553.963243 0.594340 BFGS: 40 14:56:39 -554.063079 0.581419 BFGS: 41 14:56:39 -554.161072 0.568590 BFGS: 42 14:56:40 -554.257200 0.555849 BFGS: 43 14:56:41 -554.351443 0.543193 BFGS: 44 14:56:42 -554.443786 0.530620 BFGS: 45 14:56:42 -554.534217 0.518130 BFGS: 46 14:56:42 -554.622726 0.505721 BFGS: 47 14:56:43 -554.709306 0.493392 BFGS: 48 14:56:44 -554.793954 0.481143 BFGS: 49 14:56:44 -554.876667 0.468972 BFGS: 50 14:56:45 -554.957444 0.456879 BFGS: 51 14:56:45 -555.036286 0.444863 BFGS: 52 14:56:45 -555.113193 0.432923 BFGS: 53 14:56:46 -555.188169 0.421059 BFGS: 54 14:56:47 -555.261216 0.409272 BFGS: 55 14:56:47 -555.332341 0.397559 BFGS: 56 14:56:48 -555.401547 0.385922 BFGS: 57 14:56:49 -555.468841 0.374360 BFGS: 58 14:56:50 -555.534228 0.362873 BFGS: 59 14:56:51 -555.597716 0.351461 BFGS: 60 14:56:52 -555.659311 0.340124 BFGS: 61 14:56:53 -555.719022 0.328862 BFGS: 62 14:56:53 -555.776854 0.317675 BFGS: 63 14:56:54 -555.832818 0.306563 BFGS: 64 14:56:55 -555.886920 0.295526 BFGS: 65 14:56:55 -555.939169 0.284566 BFGS: 66 14:56:56 -555.989573 0.273681 BFGS: 67 14:56:56 -556.038142 0.262872 BFGS: 68 14:56:57 -556.084884 0.252139 BFGS: 69 14:56:58 -556.129808 0.241483 BFGS: 70 14:56:58 -556.172922 0.230904 BFGS: 71 14:56:59 -556.214236 0.220403 BFGS: 72 14:56:59 -556.253760 0.209980 BFGS: 73 14:57:00 -556.291501 0.199635 BFGS: 74 14:57:01 -556.327469 0.189370 BFGS: 75 14:57:01 -556.361674 0.179185 BFGS: 76 14:57:02 -556.394125 0.169079 BFGS: 77 14:57:03 -556.424830 0.159056 BFGS: 78 14:57:03 -556.453799 0.149114 BFGS: 79 14:57:04 -556.481041 0.139256 BFGS: 80 14:57:04 -556.506565 0.129481 BFGS: 81 14:57:05 -556.530381 0.119792 BFGS: 82 14:57:06 -556.552496 0.110191 BFGS: 83 14:57:07 -556.572921 0.100677 BFGS: 84 14:57:08 -556.591663 0.091254 BFGS: 85 14:57:09 -556.608732 0.081923 BFGS: 86 14:57:09 -556.624135 0.072687 BFGS: 87 14:57:10 -556.637881 0.063549 BFGS: 88 14:57:11 -556.649978 0.054512 BFGS: 89 14:57:12 -556.660432 0.045581 BFGS: 90 14:57:13 -556.669252 0.036763 BFGS: 91 14:57:15 -556.676441 0.028067 BFGS: 92 14:57:15 -556.682005 0.022864 BFGS: 93 14:57:16 -556.685946 0.017609 BFGS: 94 14:57:16 -556.688263 0.012159 BFGS: 95 14:57:16 -556.688957 0.007111 BFGS: 96 14:57:17 -556.689001 0.006208 BFGS: 97 14:57:17 -556.689172 0.001267 BFGS: 98 14:57:18 -556.689182 0.000279 BFGS: 99 14:57:18 -556.689183 0.000105 BFGS: 100 14:57:19 -556.689183 0.000064 BFGS: 101 14:57:20 -556.689183 0.000019 BFGS: 102 14:57:20 -556.689183 0.000003 BFGS: 103 14:57:21 -556.689183 0.000000 BFGS: 104 14:57:22 -556.689183 0.000000 BFGS: 105 14:57:22 -556.689183 0.000000 BFGS: 106 14:57:23 -556.689183 0.000000 Minimization converged after 106 steps. Maximum force component: 6.131389815730851e-09 eV/Angstrom Maximum stress component: 2.6708329019979038e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.80973413e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06182590e-01 9.06182590e-01 9.06182590e-01] [9.38174098e-02 5.93817410e-01 4.06182590e-01] [5.93817410e-01 4.06182590e-01 9.38174098e-02] [4.06182590e-01 9.38174098e-02 5.93817410e-01] [6.56182590e-01 1.56182590e-01 8.43817410e-01] [3.43817410e-01 3.43817410e-01 3.43817410e-01] [1.56182590e-01 8.43817410e-01 6.56182590e-01] [8.43817410e-01 6.56182590e-01 1.56182590e-01] [1.56182590e-01 6.56182590e-01 8.43817410e-01] [6.56182590e-01 8.43817410e-01 1.56182590e-01] [8.43817410e-01 1.56182590e-01 6.56182590e-01] [5.93817410e-01 9.38174098e-02 4.06182590e-01] [9.38174098e-02 4.06182590e-01 5.93817410e-01] [4.06182590e-01 5.93817410e-01 9.38174098e-02] [9.06182590e-01 4.06182590e-01 4.06182590e-01] [9.38174098e-02 9.38174098e-02 9.06182590e-01] [5.93817410e-01 9.06182590e-01 5.93817410e-01] [6.56182590e-01 6.56182590e-01 3.43817410e-01] [3.43817410e-01 8.43817410e-01 8.43817410e-01] [1.56182590e-01 3.43817410e-01 1.56182590e-01] [1.56182590e-01 1.56182590e-01 3.43817410e-01] [6.56182590e-01 3.43817410e-01 6.56182590e-01] [5.93817410e-01 5.93817410e-01 9.06182590e-01] [9.38174098e-02 9.06182590e-01 9.38174098e-02] [4.06182590e-01 9.06182590e-01 4.06182590e-01] [9.06182590e-01 9.38174098e-02 9.38174098e-02] [8.43817410e-01 3.43817410e-01 8.43817410e-01] [3.43817410e-01 6.56182590e-01 6.56182590e-01] [3.43817410e-01 1.56182590e-01 1.56182590e-01] [9.06182590e-01 5.93817410e-01 5.93817410e-01] [4.06182590e-01 4.06182590e-01 9.06182590e-01] [8.43817410e-01 8.43817410e-01 3.43817410e-01] [4.35719365e-01 4.35719365e-01 2.56700177e-01] [5.64280635e-01 6.42806353e-02 7.56700177e-01] [6.42806353e-02 9.35719365e-01 7.43299823e-01] [9.35719365e-01 5.64280635e-01 2.43299823e-01] [2.56700177e-01 4.35719365e-01 4.35719365e-01] [7.56700177e-01 5.64280635e-01 6.42806353e-02] [7.43299823e-01 6.42806353e-02 9.35719365e-01] [2.43299823e-01 9.35719365e-01 5.64280635e-01] [4.35719365e-01 2.56700177e-01 4.35719365e-01] [6.42806353e-02 7.56700177e-01 5.64280635e-01] [9.35719365e-01 7.43299823e-01 6.42806353e-02] [5.64280635e-01 2.43299823e-01 9.35719365e-01] [1.85719365e-01 6.85719365e-01 4.93299823e-01] [8.14280635e-01 8.14280635e-01 9.93299823e-01] [6.85719365e-01 3.14280635e-01 6.70017696e-03] [3.14280635e-01 1.85719365e-01 5.06700177e-01] [1.85719365e-01 5.06700177e-01 3.14280635e-01] [3.14280635e-01 6.70017696e-03 6.85719365e-01] [8.14280635e-01 9.93299823e-01 8.14280635e-01] [6.85719365e-01 4.93299823e-01 1.85719365e-01] [6.70017696e-03 6.85719365e-01 3.14280635e-01] [5.06700177e-01 3.14280635e-01 1.85719365e-01] [4.93299823e-01 1.85719365e-01 6.85719365e-01] [9.93299823e-01 8.14280635e-01 8.14280635e-01] [6.85719365e-01 1.85719365e-01 4.93299823e-01] [1.85719365e-01 3.14280635e-01 5.06700177e-01] [3.14280635e-01 6.85719365e-01 6.70017696e-03] [4.93299823e-01 6.85719365e-01 1.85719365e-01] [5.06700177e-01 1.85719365e-01 3.14280635e-01] [6.70017696e-03 3.14280635e-01 6.85719365e-01] [1.85719365e-01 4.93299823e-01 6.85719365e-01] [3.14280635e-01 5.06700177e-01 1.85719365e-01] [6.85719365e-01 6.70017696e-03 3.14280635e-01] [6.42806353e-02 5.64280635e-01 7.56700177e-01] [5.64280635e-01 9.35719365e-01 2.43299823e-01] [9.35719365e-01 6.42806353e-02 7.43299823e-01] [6.42806353e-02 7.43299823e-01 9.35719365e-01] [9.35719365e-01 2.43299823e-01 5.64280635e-01] [5.64280635e-01 7.56700177e-01 6.42806353e-02] [2.43299823e-01 5.64280635e-01 9.35719365e-01] [7.43299823e-01 9.35719365e-01 6.42806353e-02] [7.56700177e-01 6.42806353e-02 5.64280635e-01] [4.35719365e-01 9.35719365e-01 7.56700177e-01] [5.64280635e-01 5.64280635e-01 2.56700177e-01] [6.42806353e-02 4.35719365e-01 2.43299823e-01] [2.56700177e-01 9.35719365e-01 9.35719365e-01] [7.43299823e-01 5.64280635e-01 4.35719365e-01] [2.43299823e-01 4.35719365e-01 6.42806353e-02] [4.35719365e-01 7.56700177e-01 9.35719365e-01] [6.42806353e-02 2.56700177e-01 6.42806353e-02] [5.64280635e-01 7.43299823e-01 4.35719365e-01] [1.85719365e-01 1.85719365e-01 9.93299823e-01] [8.14280635e-01 3.14280635e-01 4.93299823e-01] [6.85719365e-01 8.14280635e-01 5.06700177e-01] [1.85719365e-01 6.70017696e-03 8.14280635e-01] [8.14280635e-01 4.93299823e-01 3.14280635e-01] [6.85719365e-01 9.93299823e-01 6.85719365e-01] [6.70017696e-03 1.85719365e-01 8.14280635e-01] [5.06700177e-01 8.14280635e-01 6.85719365e-01] [9.93299823e-01 3.14280635e-01 3.14280635e-01] [6.85719365e-01 6.85719365e-01 9.93299823e-01] [1.85719365e-01 8.14280635e-01 6.70017696e-03] [5.06700177e-01 6.85719365e-01 8.14280635e-01] [6.70017696e-03 8.14280635e-01 1.85719365e-01] [1.85719365e-01 9.93299823e-01 1.85719365e-01] [6.85719365e-01 5.06700177e-01 8.14280635e-01] [6.42806353e-02 6.42806353e-02 2.56700177e-01] [5.64280635e-01 4.35719365e-01 7.43299823e-01] [6.42806353e-02 2.43299823e-01 4.35719365e-01] [5.64280635e-01 2.56700177e-01 5.64280635e-01] [2.43299823e-01 6.42806353e-02 4.35719365e-01] [7.43299823e-01 4.35719365e-01 5.64280635e-01] [9.35719365e-01 4.35719365e-01 7.56700177e-01] [4.35719365e-01 5.64280635e-01 7.43299823e-01] [7.56700177e-01 4.35719365e-01 9.35719365e-01] [2.56700177e-01 5.64280635e-01 5.64280635e-01] [9.35719365e-01 2.56700177e-01 9.35719365e-01] [4.35719365e-01 7.43299823e-01 5.64280635e-01] [3.14280635e-01 8.14280635e-01 4.93299823e-01] [8.14280635e-01 1.85719365e-01 6.70017696e-03] [8.14280635e-01 6.70017696e-03 1.85719365e-01] [3.14280635e-01 9.93299823e-01 3.14280635e-01] [9.93299823e-01 1.85719365e-01 1.85719365e-01] [4.93299823e-01 8.14280635e-01 3.14280635e-01] [8.14280635e-01 6.85719365e-01 5.06700177e-01] [9.93299823e-01 6.85719365e-01 6.85719365e-01] [8.14280635e-01 5.06700177e-01 6.85719365e-01] [4.35719365e-01 6.42806353e-02 2.43299823e-01] [4.35719365e-01 2.43299823e-01 6.42806353e-02] [2.56700177e-01 6.42806353e-02 6.42806353e-02] [9.35719365e-01 9.35719365e-01 2.56700177e-01] [7.56700177e-01 9.35719365e-01 4.35719365e-01] [9.35719365e-01 7.56700177e-01 4.35719365e-01] [3.14280635e-01 3.14280635e-01 9.93299823e-01] [3.14280635e-01 4.93299823e-01 8.14280635e-01] [4.93299823e-01 3.14280635e-01 8.14280635e-01]] cellpar = Cell([[15.24400542006495, -3.473711181580637e-32, -8.592859917528369e-33], [-6.906854030288003e-33, 15.24400542006495, 2.4302410624077484e-18], [8.132069189079301e-33, 2.430241062407775e-18, 15.24400542006495]]) forces = [[-3.13161456e-31 -3.13161456e-31 7.82903640e-31] [ 2.50529165e-31 -4.38426039e-31 1.87896874e-31] [-9.59056959e-31 9.78629550e-32 1.95725910e-31] [-2.34871092e-31 1.12738124e-30 -1.25264582e-31] [-6.26322912e-32 -1.25264582e-31 7.20271349e-31] [-3.28819529e-31 4.38426039e-31 5.01058330e-31] [ 5.63690621e-31 5.32374475e-31 -2.50529165e-31] [ 6.26322912e-31 -9.39484368e-32 5.63690621e-31] [ 7.44494051e-10 7.44494051e-10 7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 -7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 -7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [-7.44494051e-10 7.44494051e-10 7.44494051e-10] [-7.44494051e-10 7.44494051e-10 7.44494051e-10] [ 7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [ 7.44494051e-10 7.44494051e-10 7.44494051e-10] [-7.44494051e-10 -7.44494051e-10 -7.44494051e-10] [ 2.16997768e-09 2.16997768e-09 6.13138982e-09] [-2.16997768e-09 -2.16997768e-09 6.13138982e-09] [-2.16997768e-09 2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [ 6.13138982e-09 2.16997768e-09 2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 2.16997768e-09] [-6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 6.13138982e-09 2.16997768e-09] [-2.16997768e-09 6.13138982e-09 -2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 -6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 -6.13138982e-09] [-2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 6.13138982e-09] [-2.16997768e-09 2.16997768e-09 6.13138982e-09] [ 2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 6.13138982e-09 2.16997768e-09] [-2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 2.16997768e-09] [ 6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 2.16997768e-09] [-6.13138982e-09 2.16997768e-09 2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 6.13138982e-09] [-2.16997768e-09 2.16997768e-09 6.13138982e-09] [-6.13138982e-09 2.16997768e-09 2.16997768e-09] [ 6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 2.16997768e-09] [-2.16997768e-09 6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 -2.16997768e-09 6.13138982e-09] [-2.16997768e-09 2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [-2.16997768e-09 -6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 2.16997768e-09] [-6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 6.13138982e-09] [-2.16997768e-09 -2.16997768e-09 6.13138982e-09] [-2.16997768e-09 2.16997768e-09 -6.13138982e-09] [ 6.13138982e-09 2.16997768e-09 2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 2.16997768e-09] [-6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 6.13138982e-09 2.16997768e-09] [-2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 -6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 -6.13138982e-09] [-2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 6.13138982e-09] [ 2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 2.16997768e-09] [ 6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 6.13138982e-09] [ 6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 -2.16997768e-09 6.13138982e-09] [-2.16997768e-09 2.16997768e-09 -6.13138982e-09] [-2.16997768e-09 -6.13138982e-09 2.16997768e-09] [-2.16997768e-09 6.13138982e-09 -2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 2.16997768e-09] [-6.13138982e-09 2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 6.13138982e-09] [ 2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [ 6.13138982e-09 2.16997768e-09 2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [-2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [-2.16997768e-09 2.16997768e-09 6.13138982e-09] [-2.16997768e-09 6.13138982e-09 2.16997768e-09] [-2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [-6.13138982e-09 2.16997768e-09 2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [-2.16997768e-09 2.16997768e-09 6.13138982e-09] [-6.13138982e-09 2.16997768e-09 2.16997768e-09] [-2.16997768e-09 6.13138982e-09 2.16997768e-09] [ 2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [ 2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [ 6.13138982e-09 -2.16997768e-09 -2.16997768e-09] [ 2.16997768e-09 2.16997768e-09 6.13138982e-09] [ 6.13138982e-09 2.16997768e-09 2.16997768e-09] [ 2.16997768e-09 6.13138982e-09 2.16997768e-09] [-2.16997768e-09 -2.16997768e-09 -6.13138982e-09] [-2.16997768e-09 -6.13138982e-09 -2.16997768e-09] [-6.13138982e-09 -2.16997768e-09 -2.16997768e-09]] stress = [-2.67083290e-11 -2.67083290e-11 -2.67083290e-11 2.16122785e-28 -2.82892217e-34 1.39664586e-51] energy per atom = -4.093302816639268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0