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_002 ==== 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 16:40:13 -533.133247 1.3811 BFGS: 1 16:40:14 -534.604135 1.3648 BFGS: 2 16:40:15 -537.068615 1.3368 BFGS: 3 16:40:15 -539.008895 1.3022 BFGS: 4 16:40:16 -540.784945 1.2746 BFGS: 5 16:40:17 -542.461218 1.2482 BFGS: 6 16:40:18 -544.027981 1.2357 BFGS: 7 16:40:19 -545.464586 1.2749 BFGS: 8 16:40:20 -546.761040 1.2398 BFGS: 9 16:40:20 -547.922639 1.1494 BFGS: 10 16:40:21 -548.959314 1.1209 BFGS: 11 16:40:22 -549.858243 1.0885 BFGS: 12 16:40:23 -550.551292 1.0533 BFGS: 13 16:40:23 -550.940671 1.0184 BFGS: 14 16:40:24 -551.067660 0.9955 BFGS: 15 16:40:24 -551.194558 0.9681 BFGS: 16 16:40:25 -551.316543 0.9439 BFGS: 17 16:40:26 -551.437314 0.9225 BFGS: 18 16:40:27 -551.557854 0.9029 BFGS: 19 16:40:27 -551.678396 0.8846 BFGS: 20 16:40:28 -551.799018 0.8671 BFGS: 21 16:40:29 -551.919700 0.8504 BFGS: 22 16:40:29 -552.040362 0.8342 BFGS: 23 16:40:30 -552.160885 0.8184 BFGS: 24 16:40:31 -552.281131 0.8029 BFGS: 25 16:40:31 -552.400953 0.7878 BFGS: 26 16:40:31 -552.520202 0.7729 BFGS: 27 16:40:32 -552.638731 0.7582 BFGS: 28 16:40:33 -552.756401 0.7438 BFGS: 29 16:40:33 -552.873077 0.7295 BFGS: 30 16:40:34 -552.988639 0.7154 BFGS: 31 16:40:35 -553.102972 0.7015 BFGS: 32 16:40:36 -553.215975 0.6876 BFGS: 33 16:40:36 -553.327556 0.6740 BFGS: 34 16:40:37 -553.437634 0.6604 BFGS: 35 16:40:37 -553.546134 0.6470 BFGS: 36 16:40:38 -553.652996 0.6337 BFGS: 37 16:40:38 -553.758165 0.6205 BFGS: 38 16:40:39 -553.861594 0.6074 BFGS: 39 16:40:39 -553.963243 0.5943 BFGS: 40 16:40:40 -554.063079 0.5814 BFGS: 41 16:40:40 -554.161072 0.5686 BFGS: 42 16:40:41 -554.257200 0.5558 BFGS: 43 16:40:41 -554.351443 0.5432 BFGS: 44 16:40:42 -554.443786 0.5306 BFGS: 45 16:40:42 -554.534217 0.5181 BFGS: 46 16:40:43 -554.622726 0.5057 BFGS: 47 16:40:43 -554.709306 0.4934 BFGS: 48 16:40:44 -554.793954 0.4811 BFGS: 49 16:40:44 -554.876667 0.4690 BFGS: 50 16:40:45 -554.957444 0.4569 BFGS: 51 16:40:45 -555.036286 0.4449 BFGS: 52 16:40:46 -555.113193 0.4329 BFGS: 53 16:40:46 -555.188169 0.4211 BFGS: 54 16:40:47 -555.261216 0.4093 BFGS: 55 16:40:48 -555.332341 0.3976 BFGS: 56 16:40:48 -555.401547 0.3859 BFGS: 57 16:40:48 -555.468841 0.3744 BFGS: 58 16:40:49 -555.534228 0.3629 BFGS: 59 16:40:49 -555.597716 0.3515 BFGS: 60 16:40:50 -555.659311 0.3401 BFGS: 61 16:40:51 -555.719022 0.3289 BFGS: 62 16:40:51 -555.776854 0.3177 BFGS: 63 16:40:52 -555.832818 0.3066 BFGS: 64 16:40:52 -555.886920 0.2955 BFGS: 65 16:40:53 -555.939169 0.2846 BFGS: 66 16:40:53 -555.989573 0.2737 BFGS: 67 16:40:54 -556.038142 0.2629 BFGS: 68 16:40:54 -556.084884 0.2521 BFGS: 69 16:40:54 -556.129808 0.2415 BFGS: 70 16:40:55 -556.172922 0.2309 BFGS: 71 16:40:55 -556.214236 0.2204 BFGS: 72 16:40:56 -556.253760 0.2100 BFGS: 73 16:40:56 -556.291501 0.1996 BFGS: 74 16:40:56 -556.327469 0.1894 BFGS: 75 16:40:57 -556.361674 0.1792 BFGS: 76 16:40:57 -556.394125 0.1691 BFGS: 77 16:40:57 -556.424830 0.1591 BFGS: 78 16:40:57 -556.453799 0.1491 BFGS: 79 16:40:58 -556.481041 0.1393 BFGS: 80 16:40:59 -556.506565 0.1295 BFGS: 81 16:40:59 -556.530381 0.1198 BFGS: 82 16:41:00 -556.552496 0.1102 BFGS: 83 16:41:00 -556.572921 0.1007 BFGS: 84 16:41:01 -556.591663 0.0913 BFGS: 85 16:41:01 -556.608732 0.0819 BFGS: 86 16:41:01 -556.624135 0.0727 BFGS: 87 16:41:02 -556.637881 0.0635 BFGS: 88 16:41:02 -556.649978 0.0545 BFGS: 89 16:41:03 -556.660432 0.0456 BFGS: 90 16:41:03 -556.669252 0.0368 BFGS: 91 16:41:04 -556.676441 0.0281 BFGS: 92 16:41:04 -556.682005 0.0229 BFGS: 93 16:41:05 -556.685946 0.0176 BFGS: 94 16:41:05 -556.688263 0.0122 BFGS: 95 16:41:06 -556.688957 0.0071 BFGS: 96 16:41:06 -556.689001 0.0062 BFGS: 97 16:41:06 -556.689172 0.0013 BFGS: 98 16:41:07 -556.689182 0.0003 BFGS: 99 16:41:08 -556.689183 0.0001 BFGS: 100 16:41:08 -556.689183 0.0001 BFGS: 101 16:41:08 -556.689183 0.0000 BFGS: 102 16:41:09 -556.689183 0.0000 BFGS: 103 16:41:10 -556.689183 0.0000 BFGS: 104 16:41:10 -556.689183 0.0000 BFGS: 105 16:41:11 -556.689183 0.0000 BFGS: 106 16:41:11 -556.689183 0.0000 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