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: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== 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 16:42:05 -566.601247 1.7937 BFGS: 1 16:42:07 -570.003444 1.5859 BFGS: 2 16:42:07 -571.749278 1.3359 BFGS: 3 16:42:09 -572.417952 1.2295 BFGS: 4 16:42:09 -573.473845 1.0737 BFGS: 5 16:42:10 -574.506950 1.2591 BFGS: 6 16:42:11 -575.549764 1.4420 BFGS: 7 16:42:12 -576.598524 1.5833 BFGS: 8 16:42:13 -577.635783 1.6723 BFGS: 9 16:42:13 -578.639655 1.7010 BFGS: 10 16:42:14 -579.592656 1.6659 BFGS: 11 16:42:15 -580.489696 1.5686 BFGS: 12 16:42:16 -581.342392 1.4146 BFGS: 13 16:42:17 -582.177299 1.2686 BFGS: 14 16:42:18 -583.028030 1.2798 BFGS: 15 16:42:18 -583.924466 1.2334 BFGS: 16 16:42:19 -584.883642 1.1134 BFGS: 17 16:42:20 -585.905883 0.8845 BFGS: 18 16:42:21 -586.959239 0.4479 BFGS: 19 16:42:21 -587.457244 0.5053 BFGS: 20 16:42:22 -587.550777 0.5437 BFGS: 21 16:42:23 -587.569904 0.5362 BFGS: 22 16:42:24 -587.631218 0.5036 BFGS: 23 16:42:24 -587.691537 0.4748 BFGS: 24 16:42:25 -587.751404 0.4499 BFGS: 25 16:42:26 -587.811836 0.4270 BFGS: 26 16:42:27 -587.872421 0.4053 BFGS: 27 16:42:27 -587.932600 0.3845 BFGS: 28 16:42:28 -587.991834 0.3642 BFGS: 29 16:42:29 -588.049641 0.3445 BFGS: 30 16:42:29 -588.105608 0.3252 BFGS: 31 16:42:30 -588.159388 0.3061 BFGS: 32 16:42:31 -588.210707 0.2873 BFGS: 33 16:42:31 -588.259348 0.2687 BFGS: 34 16:42:31 -588.305145 0.2503 BFGS: 35 16:42:32 -588.347977 0.2320 BFGS: 36 16:42:33 -588.387753 0.2138 BFGS: 37 16:42:33 -588.424413 0.1957 BFGS: 38 16:42:34 -588.457914 0.1777 BFGS: 39 16:42:34 -588.488229 0.1598 BFGS: 40 16:42:35 -588.515345 0.1420 BFGS: 41 16:42:35 -588.539254 0.1242 BFGS: 42 16:42:36 -588.559958 0.1065 BFGS: 43 16:42:36 -588.577461 0.0888 BFGS: 44 16:42:37 -588.591773 0.0712 BFGS: 45 16:42:37 -588.602905 0.0536 BFGS: 46 16:42:38 -588.610870 0.0361 BFGS: 47 16:42:38 -588.615687 0.0185 BFGS: 48 16:42:39 -588.617377 0.0010 BFGS: 49 16:42:40 -588.617380 0.0005 BFGS: 50 16:42:40 -588.617380 0.0003 BFGS: 51 16:42:41 -588.617381 0.0000 BFGS: 52 16:42:41 -588.617381 0.0000 BFGS: 53 16:42:42 -588.617381 0.0000 BFGS: 54 16:42:42 -588.617381 0.0000 Minimization converged after 54 steps. Maximum force component: 6.208339584931067e-09 eV/Angstrom Maximum stress component: 1.4101987950429787e-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 = [[7.06196246e-34 7.57818396e-33 1.27531862e-32] [1.92661173e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.93841644e-33] [5.00000000e-01 1.35806452e-32 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] [9.04488034e-01 9.04488034e-01 9.04488034e-01] [9.55119661e-02 5.95511966e-01 4.04488034e-01] [5.95511966e-01 4.04488034e-01 9.55119661e-02] [4.04488034e-01 9.55119661e-02 5.95511966e-01] [6.54488034e-01 1.54488034e-01 8.45511966e-01] [3.45511966e-01 3.45511966e-01 3.45511966e-01] [1.54488034e-01 8.45511966e-01 6.54488034e-01] [8.45511966e-01 6.54488034e-01 1.54488034e-01] [1.54488034e-01 6.54488034e-01 8.45511966e-01] [6.54488034e-01 8.45511966e-01 1.54488034e-01] [8.45511966e-01 1.54488034e-01 6.54488034e-01] [5.95511966e-01 9.55119661e-02 4.04488034e-01] [9.55119661e-02 4.04488034e-01 5.95511966e-01] [4.04488034e-01 5.95511966e-01 9.55119661e-02] [9.04488034e-01 4.04488034e-01 4.04488034e-01] [9.55119661e-02 9.55119661e-02 9.04488034e-01] [5.95511966e-01 9.04488034e-01 5.95511966e-01] [6.54488034e-01 6.54488034e-01 3.45511966e-01] [3.45511966e-01 8.45511966e-01 8.45511966e-01] [1.54488034e-01 3.45511966e-01 1.54488034e-01] [1.54488034e-01 1.54488034e-01 3.45511966e-01] [6.54488034e-01 3.45511966e-01 6.54488034e-01] [5.95511966e-01 5.95511966e-01 9.04488034e-01] [9.55119661e-02 9.04488034e-01 9.55119661e-02] [4.04488034e-01 9.04488034e-01 4.04488034e-01] [9.04488034e-01 9.55119661e-02 9.55119661e-02] [8.45511966e-01 3.45511966e-01 8.45511966e-01] [3.45511966e-01 6.54488034e-01 6.54488034e-01] [3.45511966e-01 1.54488034e-01 1.54488034e-01] [9.04488034e-01 5.95511966e-01 5.95511966e-01] [4.04488034e-01 4.04488034e-01 9.04488034e-01] [8.45511966e-01 8.45511966e-01 3.45511966e-01] [4.42300803e-01 4.42300803e-01 2.56721165e-01] [5.57699197e-01 5.76991966e-02 7.56721165e-01] [5.76991966e-02 9.42300803e-01 7.43278835e-01] [9.42300803e-01 5.57699197e-01 2.43278835e-01] [2.56721165e-01 4.42300803e-01 4.42300803e-01] [7.56721165e-01 5.57699197e-01 5.76991966e-02] [7.43278835e-01 5.76991966e-02 9.42300803e-01] [2.43278835e-01 9.42300803e-01 5.57699197e-01] [4.42300803e-01 2.56721165e-01 4.42300803e-01] [5.76991966e-02 7.56721165e-01 5.57699197e-01] [9.42300803e-01 7.43278835e-01 5.76991966e-02] [5.57699197e-01 2.43278835e-01 9.42300803e-01] [1.92300803e-01 6.92300803e-01 4.93278835e-01] [8.07699197e-01 8.07699197e-01 9.93278835e-01] [6.92300803e-01 3.07699197e-01 6.72116526e-03] [3.07699197e-01 1.92300803e-01 5.06721165e-01] [1.92300803e-01 5.06721165e-01 3.07699197e-01] [3.07699197e-01 6.72116526e-03 6.92300803e-01] [8.07699197e-01 9.93278835e-01 8.07699197e-01] [6.92300803e-01 4.93278835e-01 1.92300803e-01] [6.72116526e-03 6.92300803e-01 3.07699197e-01] [5.06721165e-01 3.07699197e-01 1.92300803e-01] [4.93278835e-01 1.92300803e-01 6.92300803e-01] [9.93278835e-01 8.07699197e-01 8.07699197e-01] [6.92300803e-01 1.92300803e-01 4.93278835e-01] [1.92300803e-01 3.07699197e-01 5.06721165e-01] [3.07699197e-01 6.92300803e-01 6.72116526e-03] [4.93278835e-01 6.92300803e-01 1.92300803e-01] [5.06721165e-01 1.92300803e-01 3.07699197e-01] [6.72116526e-03 3.07699197e-01 6.92300803e-01] [1.92300803e-01 4.93278835e-01 6.92300803e-01] [3.07699197e-01 5.06721165e-01 1.92300803e-01] [6.92300803e-01 6.72116526e-03 3.07699197e-01] [5.76991966e-02 5.57699197e-01 7.56721165e-01] [5.57699197e-01 9.42300803e-01 2.43278835e-01] [9.42300803e-01 5.76991966e-02 7.43278835e-01] [5.76991966e-02 7.43278835e-01 9.42300803e-01] [9.42300803e-01 2.43278835e-01 5.57699197e-01] [5.57699197e-01 7.56721165e-01 5.76991966e-02] [2.43278835e-01 5.57699197e-01 9.42300803e-01] [7.43278835e-01 9.42300803e-01 5.76991966e-02] [7.56721165e-01 5.76991966e-02 5.57699197e-01] [4.42300803e-01 9.42300803e-01 7.56721165e-01] [5.57699197e-01 5.57699197e-01 2.56721165e-01] [5.76991966e-02 4.42300803e-01 2.43278835e-01] [2.56721165e-01 9.42300803e-01 9.42300803e-01] [7.43278835e-01 5.57699197e-01 4.42300803e-01] [2.43278835e-01 4.42300803e-01 5.76991966e-02] [4.42300803e-01 7.56721165e-01 9.42300803e-01] [5.76991966e-02 2.56721165e-01 5.76991966e-02] [5.57699197e-01 7.43278835e-01 4.42300803e-01] [1.92300803e-01 1.92300803e-01 9.93278835e-01] [8.07699197e-01 3.07699197e-01 4.93278835e-01] [6.92300803e-01 8.07699197e-01 5.06721165e-01] [1.92300803e-01 6.72116526e-03 8.07699197e-01] [8.07699197e-01 4.93278835e-01 3.07699197e-01] [6.92300803e-01 9.93278835e-01 6.92300803e-01] [6.72116526e-03 1.92300803e-01 8.07699197e-01] [5.06721165e-01 8.07699197e-01 6.92300803e-01] [9.93278835e-01 3.07699197e-01 3.07699197e-01] [6.92300803e-01 6.92300803e-01 9.93278835e-01] [1.92300803e-01 8.07699197e-01 6.72116526e-03] [5.06721165e-01 6.92300803e-01 8.07699197e-01] [6.72116526e-03 8.07699197e-01 1.92300803e-01] [1.92300803e-01 9.93278835e-01 1.92300803e-01] [6.92300803e-01 5.06721165e-01 8.07699197e-01] [5.76991966e-02 5.76991966e-02 2.56721165e-01] [5.57699197e-01 4.42300803e-01 7.43278835e-01] [5.76991966e-02 2.43278835e-01 4.42300803e-01] [5.57699197e-01 2.56721165e-01 5.57699197e-01] [2.43278835e-01 5.76991966e-02 4.42300803e-01] [7.43278835e-01 4.42300803e-01 5.57699197e-01] [9.42300803e-01 4.42300803e-01 7.56721165e-01] [4.42300803e-01 5.57699197e-01 7.43278835e-01] [7.56721165e-01 4.42300803e-01 9.42300803e-01] [2.56721165e-01 5.57699197e-01 5.57699197e-01] [9.42300803e-01 2.56721165e-01 9.42300803e-01] [4.42300803e-01 7.43278835e-01 5.57699197e-01] [3.07699197e-01 8.07699197e-01 4.93278835e-01] [8.07699197e-01 1.92300803e-01 6.72116526e-03] [8.07699197e-01 6.72116526e-03 1.92300803e-01] [3.07699197e-01 9.93278835e-01 3.07699197e-01] [9.93278835e-01 1.92300803e-01 1.92300803e-01] [4.93278835e-01 8.07699197e-01 3.07699197e-01] [8.07699197e-01 6.92300803e-01 5.06721165e-01] [9.93278835e-01 6.92300803e-01 6.92300803e-01] [8.07699197e-01 5.06721165e-01 6.92300803e-01] [4.42300803e-01 5.76991966e-02 2.43278835e-01] [4.42300803e-01 2.43278835e-01 5.76991966e-02] [2.56721165e-01 5.76991966e-02 5.76991966e-02] [9.42300803e-01 9.42300803e-01 2.56721165e-01] [7.56721165e-01 9.42300803e-01 4.42300803e-01] [9.42300803e-01 7.56721165e-01 4.42300803e-01] [3.07699197e-01 3.07699197e-01 9.93278835e-01] [3.07699197e-01 4.93278835e-01 8.07699197e-01] [4.93278835e-01 3.07699197e-01 8.07699197e-01]] cellpar = Cell([[14.975592032649732, 7.280904923504301e-33, 1.2009162086099077e-31], [-2.8473986228743134e-32, 14.975592032649732, -3.701291095043423e-17], [7.393739060593717e-32, -3.7012910950434344e-17, 14.975592032649732]]) forces = [[ 8.61412642e-31 3.69176846e-31 -4.92235795e-31] [-6.15294744e-31 1.23058949e-31 1.16906001e-30] [ 1.72282528e-30 2.46117898e-31 3.69176846e-31] [-6.15294744e-31 3.69176846e-31 -9.12438701e-49] [-3.07647372e-31 3.56870952e-30 -1.53823686e-32] [-6.46059481e-31 -3.32259162e-30 3.69176846e-31] [-8.92177379e-31 -1.26135423e-30 -1.53823686e-30] [ 1.35364844e-30 7.99883167e-31 -1.35364844e-30] [-2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 2.48895304e-09] [-2.48895304e-09 2.48895304e-09 2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 2.48895304e-09] [-2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 2.48895304e-09] [-2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 2.48895304e-09] [-2.48895304e-09 2.48895304e-09 2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 2.48895304e-09] [-2.48895304e-09 2.48895304e-09 -2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 2.48895304e-09] [-2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [-2.48895304e-09 2.48895304e-09 2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [-2.48895304e-09 2.48895304e-09 2.48895304e-09] [-2.48895304e-09 -2.48895304e-09 -2.48895304e-09] [ 2.48895304e-09 2.48895304e-09 2.48895304e-09] [-6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 1.98073564e-09] [-6.20833958e-09 6.20833958e-09 1.98073564e-09] [-1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [-1.98073564e-09 6.20833958e-09 6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 6.20833958e-09] [-6.20833958e-09 1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 1.98073564e-09] [ 6.20833958e-09 6.20833958e-09 1.98073564e-09] [-6.20833958e-09 6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [-6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 1.98073564e-09 6.20833958e-09] [-6.20833958e-09 1.98073564e-09 -6.20833958e-09] [-1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-1.98073564e-09 6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 1.98073564e-09] [-6.20833958e-09 6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [ 1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [-1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-1.98073564e-09 6.20833958e-09 -6.20833958e-09] [-6.20833958e-09 1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 1.98073564e-09] [-6.20833958e-09 6.20833958e-09 1.98073564e-09] [ 6.20833958e-09 1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-1.98073564e-09 6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 1.98073564e-09] [-1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 1.98073564e-09] [ 6.20833958e-09 6.20833958e-09 1.98073564e-09] [-6.20833958e-09 6.20833958e-09 -1.98073564e-09] [-6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 1.98073564e-09 6.20833958e-09] [-6.20833958e-09 1.98073564e-09 -6.20833958e-09] [-1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-1.98073564e-09 6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 1.98073564e-09] [-6.20833958e-09 6.20833958e-09 -1.98073564e-09] [-1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-1.98073564e-09 6.20833958e-09 -6.20833958e-09] [-6.20833958e-09 1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 1.98073564e-09] [ 6.20833958e-09 1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 -6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [-6.20833958e-09 6.20833958e-09 1.98073564e-09] [-1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [-1.98073564e-09 6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 1.98073564e-09 6.20833958e-09] [ 6.20833958e-09 6.20833958e-09 1.98073564e-09] [ 6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [ 6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 1.98073564e-09 6.20833958e-09] [ 1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 6.20833958e-09] [ 6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [ 1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [ 6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [-6.20833958e-09 6.20833958e-09 1.98073564e-09] [-6.20833958e-09 1.98073564e-09 6.20833958e-09] [-1.98073564e-09 6.20833958e-09 6.20833958e-09] [-6.20833958e-09 -6.20833958e-09 -1.98073564e-09] [-1.98073564e-09 -6.20833958e-09 -6.20833958e-09] [-6.20833958e-09 -1.98073564e-09 -6.20833958e-09] [ 6.20833958e-09 6.20833958e-09 1.98073564e-09] [ 6.20833958e-09 1.98073564e-09 6.20833958e-09] [ 1.98073564e-09 6.20833958e-09 6.20833958e-09]] stress = [-1.41019880e-11 -1.41019880e-11 -1.41019880e-11 -8.77057706e-27 -1.17249548e-33 -6.08471539e-50] energy per atom = -4.3280689751151815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0