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 15:04:36 -566.601247 1.793663 BFGS: 1 15:04:36 -570.003444 1.585931 BFGS: 2 15:04:36 -571.749278 1.335916 BFGS: 3 15:04:37 -572.417952 1.229543 BFGS: 4 15:04:37 -573.473845 1.073718 BFGS: 5 15:04:38 -574.506950 1.259112 BFGS: 6 15:04:38 -575.549764 1.442024 BFGS: 7 15:04:39 -576.598524 1.583301 BFGS: 8 15:04:39 -577.635783 1.672257 BFGS: 9 15:04:39 -578.639655 1.700959 BFGS: 10 15:04:39 -579.592656 1.665922 BFGS: 11 15:04:40 -580.489696 1.568595 BFGS: 12 15:04:41 -581.342392 1.414556 BFGS: 13 15:04:41 -582.177299 1.268604 BFGS: 14 15:04:41 -583.028030 1.279771 BFGS: 15 15:04:42 -583.924466 1.233388 BFGS: 16 15:04:42 -584.883642 1.113407 BFGS: 17 15:04:43 -585.905883 0.884465 BFGS: 18 15:04:43 -586.959239 0.447876 BFGS: 19 15:04:43 -587.457244 0.505294 BFGS: 20 15:04:44 -587.550777 0.543728 BFGS: 21 15:04:44 -587.569904 0.536189 BFGS: 22 15:04:44 -587.631218 0.503599 BFGS: 23 15:04:45 -587.691537 0.474841 BFGS: 24 15:04:45 -587.751404 0.449941 BFGS: 25 15:04:45 -587.811836 0.427017 BFGS: 26 15:04:46 -587.872421 0.405311 BFGS: 27 15:04:46 -587.932600 0.384457 BFGS: 28 15:04:47 -587.991834 0.364236 BFGS: 29 15:04:47 -588.049641 0.344503 BFGS: 30 15:04:48 -588.105608 0.325153 BFGS: 31 15:04:48 -588.159388 0.306108 BFGS: 32 15:04:48 -588.210707 0.287310 BFGS: 33 15:04:49 -588.259348 0.268713 BFGS: 34 15:04:49 -588.305145 0.250281 BFGS: 35 15:04:49 -588.347977 0.231987 BFGS: 36 15:04:50 -588.387753 0.213809 BFGS: 37 15:04:50 -588.424413 0.195732 BFGS: 38 15:04:50 -588.457914 0.177742 BFGS: 39 15:04:50 -588.488229 0.159830 BFGS: 40 15:04:51 -588.515345 0.141986 BFGS: 41 15:04:51 -588.539254 0.124205 BFGS: 42 15:04:51 -588.559958 0.106481 BFGS: 43 15:04:51 -588.577461 0.088810 BFGS: 44 15:04:52 -588.591773 0.071186 BFGS: 45 15:04:52 -588.602905 0.053605 BFGS: 46 15:04:52 -588.610870 0.036060 BFGS: 47 15:04:52 -588.615687 0.018540 BFGS: 48 15:04:52 -588.617377 0.001014 BFGS: 49 15:04:52 -588.617380 0.000488 BFGS: 50 15:04:53 -588.617380 0.000330 BFGS: 51 15:04:53 -588.617381 0.000008 BFGS: 52 15:04:53 -588.617381 0.000001 BFGS: 53 15:04:53 -588.617381 0.000000 BFGS: 54 15:04:54 -588.617381 0.000000 Minimization converged after 54 steps. Maximum force component: 6.2083559476508106e-09 eV/Angstrom Maximum stress component: 1.4101399719189544e-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] [1.92591427e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.14418379e-34 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([[14.975592032649734, -1.652078622974325e-32, 3.7485281530898234e-32], [2.812958352615556e-32, 14.975592032649734, -1.6228092035740346e-17], [2.4339307141905238e-32, -1.622809203574036e-17, 14.975592032649734]]) forces = [[-3.69176846e-31 -4.30706321e-31 -1.84588423e-31] [-1.84588423e-31 -8.92177379e-31 -5.53765270e-31] [-6.15294744e-31 -6.76824219e-31 3.38412109e-31] [-3.07647372e-31 -1.23058949e-31 -3.07647372e-31] [ 1.23058949e-31 -3.33377796e-49 3.07647372e-31] [ 6.15294744e-31 2.46117898e-31 2.46117898e-31] [-2.46117898e-31 2.46117898e-31 7.38353693e-31] [-3.07647372e-32 -1.23058949e-31 3.69176846e-31] [-2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 2.48896810e-09] [-2.48896810e-09 2.48896810e-09 2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 2.48896810e-09] [-2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 2.48896810e-09] [-2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 2.48896810e-09] [-2.48896810e-09 2.48896810e-09 2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 2.48896810e-09] [-2.48896810e-09 2.48896810e-09 -2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 2.48896810e-09] [-2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [-2.48896810e-09 2.48896810e-09 2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [-2.48896810e-09 2.48896810e-09 2.48896810e-09] [-2.48896810e-09 -2.48896810e-09 -2.48896810e-09] [ 2.48896810e-09 2.48896810e-09 2.48896810e-09] [-6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 1.98073689e-09] [-6.20835595e-09 6.20835595e-09 1.98073689e-09] [-1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [-1.98073689e-09 6.20835595e-09 6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 6.20835595e-09] [-6.20835595e-09 1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 1.98073689e-09] [ 6.20835595e-09 6.20835595e-09 1.98073689e-09] [-6.20835595e-09 6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [-6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 1.98073689e-09 6.20835595e-09] [-6.20835595e-09 1.98073689e-09 -6.20835595e-09] [-1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-1.98073689e-09 6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 1.98073689e-09] [-6.20835595e-09 6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [ 1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [-1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-1.98073689e-09 6.20835595e-09 -6.20835595e-09] [-6.20835595e-09 1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 1.98073689e-09] [-6.20835595e-09 6.20835595e-09 1.98073689e-09] [ 6.20835595e-09 1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-1.98073689e-09 6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 1.98073689e-09] [-1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 1.98073689e-09] [ 6.20835595e-09 6.20835595e-09 1.98073689e-09] [-6.20835595e-09 6.20835595e-09 -1.98073689e-09] [-6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 1.98073689e-09 6.20835595e-09] [-6.20835595e-09 1.98073689e-09 -6.20835595e-09] [-1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-1.98073689e-09 6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 1.98073689e-09] [-6.20835595e-09 6.20835595e-09 -1.98073689e-09] [-1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-1.98073689e-09 6.20835595e-09 -6.20835595e-09] [-6.20835595e-09 1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 1.98073689e-09] [ 6.20835595e-09 1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 -6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [-6.20835595e-09 6.20835595e-09 1.98073689e-09] [-1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [-1.98073689e-09 6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 1.98073689e-09 6.20835595e-09] [ 6.20835595e-09 6.20835595e-09 1.98073689e-09] [ 6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [ 6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 1.98073689e-09 6.20835595e-09] [ 1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 6.20835595e-09] [ 6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [ 1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [ 6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [-6.20835595e-09 6.20835595e-09 1.98073689e-09] [-6.20835595e-09 1.98073689e-09 6.20835595e-09] [-1.98073689e-09 6.20835595e-09 6.20835595e-09] [-6.20835595e-09 -6.20835595e-09 -1.98073689e-09] [-1.98073689e-09 -6.20835595e-09 -6.20835595e-09] [-6.20835595e-09 -1.98073689e-09 -6.20835595e-09] [ 6.20835595e-09 6.20835595e-09 1.98073689e-09] [ 6.20835595e-09 1.98073689e-09 6.20835595e-09] [ 1.98073689e-09 6.20835595e-09 6.20835595e-09]] stress = [-1.41013997e-11 -1.41013997e-11 -1.41013997e-11 8.61826336e-27 5.86247741e-34 -1.73111916e-49] 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