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: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== 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 18:08:45 -486.136444 2.734324 BFGS: 1 18:08:47 -493.763349 2.170512 BFGS: 2 18:08:47 -497.250941 1.774571 BFGS: 3 18:08:48 -498.608514 1.604173 BFGS: 4 18:08:49 -499.822297 1.608614 BFGS: 5 18:08:50 -501.106072 1.764543 BFGS: 6 18:08:51 -502.442139 1.859137 BFGS: 7 18:08:55 -503.796891 1.896316 BFGS: 8 18:08:57 -505.133466 1.876974 BFGS: 9 18:08:59 -506.414638 1.802748 BFGS: 10 18:09:01 -507.607381 1.677300 BFGS: 11 18:09:07 -508.687127 1.506763 BFGS: 12 18:09:11 -509.640469 1.299763 BFGS: 13 18:09:12 -510.465676 1.153990 BFGS: 14 18:09:14 -511.170800 1.145866 BFGS: 15 18:09:16 -511.769725 1.144372 BFGS: 16 18:09:19 -512.277242 1.149020 BFGS: 17 18:09:21 -512.705066 1.158860 BFGS: 18 18:09:24 -513.060808 1.172332 BFGS: 19 18:09:25 -513.350582 1.187185 BFGS: 20 18:09:28 -513.583312 1.200696 BFGS: 21 18:09:30 -513.772642 1.210337 BFGS: 22 18:09:32 -513.934098 1.214624 BFGS: 23 18:09:34 -514.080472 1.213390 BFGS: 24 18:09:35 -514.219840 1.207322 BFGS: 25 18:09:37 -514.356443 1.197349 BFGS: 26 18:09:38 -514.492245 1.184315 BFGS: 27 18:09:40 -514.628044 1.168888 BFGS: 28 18:09:42 -514.764078 1.151577 BFGS: 29 18:09:44 -514.900317 1.132769 BFGS: 30 18:09:45 -515.036606 1.112758 BFGS: 31 18:09:47 -515.172739 1.091774 BFGS: 32 18:09:49 -515.308483 1.070000 BFGS: 33 18:09:51 -515.443604 1.047583 BFGS: 34 18:09:52 -515.577873 1.024646 BFGS: 35 18:09:54 -515.711068 1.001288 BFGS: 36 18:09:56 -515.842978 0.977596 BFGS: 37 18:09:57 -515.973408 0.953642 BFGS: 38 18:09:59 -516.102172 0.929489 BFGS: 39 18:10:00 -516.229102 0.905190 BFGS: 40 18:10:02 -516.354038 0.880793 BFGS: 41 18:10:03 -516.476838 0.856339 BFGS: 42 18:10:05 -516.597369 0.831864 BFGS: 43 18:10:06 -516.715510 0.807401 BFGS: 44 18:10:08 -516.831155 0.782977 BFGS: 45 18:10:09 -516.944204 0.758618 BFGS: 46 18:10:10 -517.054571 0.734347 BFGS: 47 18:10:12 -517.162178 0.710183 BFGS: 48 18:10:14 -517.266957 0.686144 BFGS: 49 18:10:15 -517.368848 0.662247 BFGS: 50 18:10:18 -517.467798 0.638506 BFGS: 51 18:10:19 -517.563763 0.614934 BFGS: 52 18:10:20 -517.656705 0.591543 BFGS: 53 18:10:22 -517.746592 0.568343 BFGS: 54 18:10:24 -517.833399 0.545343 BFGS: 55 18:10:26 -517.917106 0.522553 BFGS: 56 18:10:28 -517.997696 0.499980 BFGS: 57 18:10:30 -518.075158 0.477631 BFGS: 58 18:10:32 -518.149487 0.455512 BFGS: 59 18:10:33 -518.220678 0.433629 BFGS: 60 18:10:36 -518.288733 0.411987 BFGS: 61 18:10:37 -518.353654 0.390590 BFGS: 62 18:10:39 -518.415448 0.369443 BFGS: 63 18:10:40 -518.474123 0.348550 BFGS: 64 18:10:41 -518.529690 0.327913 BFGS: 65 18:10:43 -518.582163 0.307535 BFGS: 66 18:10:44 -518.631556 0.287420 BFGS: 67 18:10:45 -518.677886 0.267569 BFGS: 68 18:10:46 -518.721171 0.247985 BFGS: 69 18:10:47 -518.761429 0.228669 BFGS: 70 18:10:48 -518.798680 0.209623 BFGS: 71 18:10:50 -518.832946 0.190849 BFGS: 72 18:10:53 -518.864248 0.172347 BFGS: 73 18:10:55 -518.892608 0.154120 BFGS: 74 18:10:57 -518.918048 0.136168 BFGS: 75 18:10:58 -518.940590 0.118493 BFGS: 76 18:10:59 -518.960256 0.101097 BFGS: 77 18:11:00 -518.977067 0.083981 BFGS: 78 18:11:03 -518.991042 0.067148 BFGS: 79 18:11:05 -519.002200 0.050603 BFGS: 80 18:11:06 -519.010554 0.034563 BFGS: 81 18:11:08 -519.016112 0.023731 BFGS: 82 18:11:09 -519.018869 0.012488 BFGS: 83 18:11:11 -519.019221 0.007049 BFGS: 84 18:11:13 -519.019282 0.005688 BFGS: 85 18:11:14 -519.019452 0.002296 BFGS: 86 18:11:16 -519.019475 0.000746 BFGS: 87 18:11:18 -519.019478 0.000462 BFGS: 88 18:11:19 -519.019478 0.000280 BFGS: 89 18:11:20 -519.019478 0.000069 BFGS: 90 18:11:23 -519.019478 0.000045 BFGS: 91 18:11:26 -519.019478 0.000034 BFGS: 92 18:11:28 -519.019478 0.000020 BFGS: 93 18:11:31 -519.019478 0.000006 BFGS: 94 18:11:32 -519.019478 0.000001 BFGS: 95 18:11:35 -519.019478 0.000000 BFGS: 96 18:11:36 -519.019478 0.000000 Minimization converged after 96 steps. Maximum force component: 5.698046685753337e-09 eV/Angstrom Maximum stress component: 5.3571314135667487e-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 1.73995780e-33 6.10704333e-33] [1.11656755e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.71951408e-33] [5.00000000e-01 2.94335287e-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] [9.04937650e-01 9.04937650e-01 9.04937650e-01] [9.50623500e-02 5.95062350e-01 4.04937650e-01] [5.95062350e-01 4.04937650e-01 9.50623500e-02] [4.04937650e-01 9.50623500e-02 5.95062350e-01] [6.54937650e-01 1.54937650e-01 8.45062350e-01] [3.45062350e-01 3.45062350e-01 3.45062350e-01] [1.54937650e-01 8.45062350e-01 6.54937650e-01] [8.45062350e-01 6.54937650e-01 1.54937650e-01] [1.54937650e-01 6.54937650e-01 8.45062350e-01] [6.54937650e-01 8.45062350e-01 1.54937650e-01] [8.45062350e-01 1.54937650e-01 6.54937650e-01] [5.95062350e-01 9.50623500e-02 4.04937650e-01] [9.50623500e-02 4.04937650e-01 5.95062350e-01] [4.04937650e-01 5.95062350e-01 9.50623500e-02] [9.04937650e-01 4.04937650e-01 4.04937650e-01] [9.50623500e-02 9.50623500e-02 9.04937650e-01] [5.95062350e-01 9.04937650e-01 5.95062350e-01] [6.54937650e-01 6.54937650e-01 3.45062350e-01] [3.45062350e-01 8.45062350e-01 8.45062350e-01] [1.54937650e-01 3.45062350e-01 1.54937650e-01] [1.54937650e-01 1.54937650e-01 3.45062350e-01] [6.54937650e-01 3.45062350e-01 6.54937650e-01] [5.95062350e-01 5.95062350e-01 9.04937650e-01] [9.50623500e-02 9.04937650e-01 9.50623500e-02] [4.04937650e-01 9.04937650e-01 4.04937650e-01] [9.04937650e-01 9.50623500e-02 9.50623500e-02] [8.45062350e-01 3.45062350e-01 8.45062350e-01] [3.45062350e-01 6.54937650e-01 6.54937650e-01] [3.45062350e-01 1.54937650e-01 1.54937650e-01] [9.04937650e-01 5.95062350e-01 5.95062350e-01] [4.04937650e-01 4.04937650e-01 9.04937650e-01] [8.45062350e-01 8.45062350e-01 3.45062350e-01] [4.33802332e-01 4.33802332e-01 2.57266494e-01] [5.66197668e-01 6.61976684e-02 7.57266494e-01] [6.61976684e-02 9.33802332e-01 7.42733506e-01] [9.33802332e-01 5.66197668e-01 2.42733506e-01] [2.57266494e-01 4.33802332e-01 4.33802332e-01] [7.57266494e-01 5.66197668e-01 6.61976684e-02] [7.42733506e-01 6.61976684e-02 9.33802332e-01] [2.42733506e-01 9.33802332e-01 5.66197668e-01] [4.33802332e-01 2.57266494e-01 4.33802332e-01] [6.61976684e-02 7.57266494e-01 5.66197668e-01] [9.33802332e-01 7.42733506e-01 6.61976684e-02] [5.66197668e-01 2.42733506e-01 9.33802332e-01] [1.83802332e-01 6.83802332e-01 4.92733506e-01] [8.16197668e-01 8.16197668e-01 9.92733506e-01] [6.83802332e-01 3.16197668e-01 7.26649400e-03] [3.16197668e-01 1.83802332e-01 5.07266494e-01] [1.83802332e-01 5.07266494e-01 3.16197668e-01] [3.16197668e-01 7.26649400e-03 6.83802332e-01] [8.16197668e-01 9.92733506e-01 8.16197668e-01] [6.83802332e-01 4.92733506e-01 1.83802332e-01] [7.26649400e-03 6.83802332e-01 3.16197668e-01] [5.07266494e-01 3.16197668e-01 1.83802332e-01] [4.92733506e-01 1.83802332e-01 6.83802332e-01] [9.92733506e-01 8.16197668e-01 8.16197668e-01] [6.83802332e-01 1.83802332e-01 4.92733506e-01] [1.83802332e-01 3.16197668e-01 5.07266494e-01] [3.16197668e-01 6.83802332e-01 7.26649400e-03] [4.92733506e-01 6.83802332e-01 1.83802332e-01] [5.07266494e-01 1.83802332e-01 3.16197668e-01] [7.26649400e-03 3.16197668e-01 6.83802332e-01] [1.83802332e-01 4.92733506e-01 6.83802332e-01] [3.16197668e-01 5.07266494e-01 1.83802332e-01] [6.83802332e-01 7.26649400e-03 3.16197668e-01] [6.61976684e-02 5.66197668e-01 7.57266494e-01] [5.66197668e-01 9.33802332e-01 2.42733506e-01] [9.33802332e-01 6.61976684e-02 7.42733506e-01] [6.61976684e-02 7.42733506e-01 9.33802332e-01] [9.33802332e-01 2.42733506e-01 5.66197668e-01] [5.66197668e-01 7.57266494e-01 6.61976684e-02] [2.42733506e-01 5.66197668e-01 9.33802332e-01] [7.42733506e-01 9.33802332e-01 6.61976684e-02] [7.57266494e-01 6.61976684e-02 5.66197668e-01] [4.33802332e-01 9.33802332e-01 7.57266494e-01] [5.66197668e-01 5.66197668e-01 2.57266494e-01] [6.61976684e-02 4.33802332e-01 2.42733506e-01] [2.57266494e-01 9.33802332e-01 9.33802332e-01] [7.42733506e-01 5.66197668e-01 4.33802332e-01] [2.42733506e-01 4.33802332e-01 6.61976684e-02] [4.33802332e-01 7.57266494e-01 9.33802332e-01] [6.61976684e-02 2.57266494e-01 6.61976684e-02] [5.66197668e-01 7.42733506e-01 4.33802332e-01] [1.83802332e-01 1.83802332e-01 9.92733506e-01] [8.16197668e-01 3.16197668e-01 4.92733506e-01] [6.83802332e-01 8.16197668e-01 5.07266494e-01] [1.83802332e-01 7.26649400e-03 8.16197668e-01] [8.16197668e-01 4.92733506e-01 3.16197668e-01] [6.83802332e-01 9.92733506e-01 6.83802332e-01] [7.26649400e-03 1.83802332e-01 8.16197668e-01] [5.07266494e-01 8.16197668e-01 6.83802332e-01] [9.92733506e-01 3.16197668e-01 3.16197668e-01] [6.83802332e-01 6.83802332e-01 9.92733506e-01] [1.83802332e-01 8.16197668e-01 7.26649400e-03] [5.07266494e-01 6.83802332e-01 8.16197668e-01] [7.26649400e-03 8.16197668e-01 1.83802332e-01] [1.83802332e-01 9.92733506e-01 1.83802332e-01] [6.83802332e-01 5.07266494e-01 8.16197668e-01] [6.61976684e-02 6.61976684e-02 2.57266494e-01] [5.66197668e-01 4.33802332e-01 7.42733506e-01] [6.61976684e-02 2.42733506e-01 4.33802332e-01] [5.66197668e-01 2.57266494e-01 5.66197668e-01] [2.42733506e-01 6.61976684e-02 4.33802332e-01] [7.42733506e-01 4.33802332e-01 5.66197668e-01] [9.33802332e-01 4.33802332e-01 7.57266494e-01] [4.33802332e-01 5.66197668e-01 7.42733506e-01] [7.57266494e-01 4.33802332e-01 9.33802332e-01] [2.57266494e-01 5.66197668e-01 5.66197668e-01] [9.33802332e-01 2.57266494e-01 9.33802332e-01] [4.33802332e-01 7.42733506e-01 5.66197668e-01] [3.16197668e-01 8.16197668e-01 4.92733506e-01] [8.16197668e-01 1.83802332e-01 7.26649400e-03] [8.16197668e-01 7.26649400e-03 1.83802332e-01] [3.16197668e-01 9.92733506e-01 3.16197668e-01] [9.92733506e-01 1.83802332e-01 1.83802332e-01] [4.92733506e-01 8.16197668e-01 3.16197668e-01] [8.16197668e-01 6.83802332e-01 5.07266494e-01] [9.92733506e-01 6.83802332e-01 6.83802332e-01] [8.16197668e-01 5.07266494e-01 6.83802332e-01] [4.33802332e-01 6.61976684e-02 2.42733506e-01] [4.33802332e-01 2.42733506e-01 6.61976684e-02] [2.57266494e-01 6.61976684e-02 6.61976684e-02] [9.33802332e-01 9.33802332e-01 2.57266494e-01] [7.57266494e-01 9.33802332e-01 4.33802332e-01] [9.33802332e-01 7.57266494e-01 4.33802332e-01] [3.16197668e-01 3.16197668e-01 9.92733506e-01] [3.16197668e-01 4.92733506e-01 8.16197668e-01] [4.92733506e-01 3.16197668e-01 8.16197668e-01]] cellpar = Cell([[15.18050221414261, 6.281549682333823e-32, -5.6791380432673704e-33], [1.8441903835173612e-32, 15.18050221414261, -4.426486166988624e-18], [-4.6817518398060694e-32, -4.4264861669885896e-18, 15.18050221414261]]) forces = [[-2.08819678e-63 -4.52192496e-31 4.98971030e-31] [ 1.24742757e-31 -2.49485515e-31 3.11856894e-32] [ 2.49485515e-31 6.23713787e-32 6.23713787e-32] [ 1.24742757e-31 1.63724869e-31 -1.40335602e-31] [-4.36599651e-31 6.23713787e-32 1.09149913e-31] [-3.11856894e-31 -4.36599651e-31 -6.23713787e-32] [ 1.24742757e-31 2.29994459e-31 2.80671204e-31] [-4.36599651e-31 3.39144372e-31 -6.23713787e-32] [-4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 4.33064442e-09] [-4.33064442e-09 4.33064442e-09 4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 4.33064442e-09] [-4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 4.33064442e-09] [-4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 4.33064442e-09] [-4.33064442e-09 4.33064442e-09 4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 4.33064442e-09] [-4.33064442e-09 4.33064442e-09 -4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 4.33064442e-09] [-4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [-4.33064442e-09 4.33064442e-09 4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [-4.33064442e-09 4.33064442e-09 4.33064442e-09] [-4.33064442e-09 -4.33064442e-09 -4.33064442e-09] [ 4.33064442e-09 4.33064442e-09 4.33064442e-09] [-4.95361149e-11 -4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 4.95361149e-11 -5.69804669e-09] [ 5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 4.95361149e-11] [-5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 -4.95361149e-11 4.95361149e-11] [-4.95361149e-11 5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [ 4.95361149e-11 4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 5.69804669e-09] [-4.95361149e-11 5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 -5.69804669e-09 4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [ 5.69804669e-09 -4.95361149e-11 4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 4.95361149e-11 4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 5.69804669e-09] [-5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [ 5.69804669e-09 -4.95361149e-11 4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 4.95361149e-11 -5.69804669e-09] [ 4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 4.95361149e-11] [-5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 -4.95361149e-11 4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [ 5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 -4.95361149e-11 4.95361149e-11] [-4.95361149e-11 5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [ 4.95361149e-11 4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 4.95361149e-11 5.69804669e-09] [-4.95361149e-11 5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 -5.69804669e-09 4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [ 5.69804669e-09 -4.95361149e-11 4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 4.95361149e-11 4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 5.69804669e-09 -4.95361149e-11 4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 -5.69804669e-09] [ 4.95361149e-11 -5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 4.95361149e-11] [-5.69804669e-09 4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 -4.95361149e-11 4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 5.69804669e-09] [-4.95361149e-11 4.95361149e-11 -5.69804669e-09] [ 5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 4.95361149e-11] [-4.95361149e-11 5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 -5.69804669e-09 4.95361149e-11] [ 4.95361149e-11 4.95361149e-11 -5.69804669e-09] [ 4.95361149e-11 -4.95361149e-11 5.69804669e-09] [ 4.95361149e-11 5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 -5.69804669e-09 4.95361149e-11] [-5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [-5.69804669e-09 4.95361149e-11 4.95361149e-11] [ 4.95361149e-11 -4.95361149e-11 5.69804669e-09] [-5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [ 4.95361149e-11 5.69804669e-09 -4.95361149e-11] [-4.95361149e-11 4.95361149e-11 -5.69804669e-09] [-4.95361149e-11 -5.69804669e-09 4.95361149e-11] [ 5.69804669e-09 4.95361149e-11 4.95361149e-11] [-4.95361149e-11 -4.95361149e-11 5.69804669e-09] [ 5.69804669e-09 -4.95361149e-11 -4.95361149e-11] [-4.95361149e-11 5.69804669e-09 -4.95361149e-11] [ 4.95361149e-11 4.95361149e-11 -5.69804669e-09] [ 4.95361149e-11 -5.69804669e-09 4.95361149e-11] [-5.69804669e-09 4.95361149e-11 4.95361149e-11]] stress = [-5.35713141e-11 -5.35713141e-11 -5.35713141e-11 6.30601947e-27 -2.85263961e-34 3.88663413e-51] energy per atom = -3.8163196923346767 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0