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: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_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 15:21:49 -564.358296 2.529444 BFGS: 1 15:21:51 -571.375605 2.386622 BFGS: 2 15:21:52 -579.685204 2.175067 BFGS: 3 15:21:54 -586.848195 1.938377 BFGS: 4 15:21:56 -593.069964 1.673597 BFGS: 5 15:21:57 -598.415919 1.378792 BFGS: 6 15:21:59 -602.870784 1.222827 BFGS: 7 15:22:01 -606.359821 1.117735 BFGS: 8 15:22:03 -608.750112 0.961312 BFGS: 9 15:22:06 -609.795301 0.764314 BFGS: 10 15:22:09 -609.899913 0.686392 BFGS: 11 15:22:12 -609.955127 0.655564 BFGS: 12 15:22:16 -610.064407 0.608357 BFGS: 13 15:22:21 -610.139481 0.581446 BFGS: 14 15:22:24 -610.201124 0.564979 BFGS: 15 15:22:27 -610.261586 0.551147 BFGS: 16 15:22:31 -610.324613 0.536959 BFGS: 17 15:22:35 -610.390528 0.521853 BFGS: 18 15:22:40 -610.458824 0.505878 BFGS: 19 15:22:44 -610.528874 0.489177 BFGS: 20 15:22:47 -610.600074 0.471874 BFGS: 21 15:22:50 -610.671860 0.454068 BFGS: 22 15:22:54 -610.743702 0.435838 BFGS: 23 15:22:56 -610.815104 0.417247 BFGS: 24 15:22:59 -610.885601 0.398345 BFGS: 25 15:23:03 -610.954760 0.379174 BFGS: 26 15:23:07 -611.022186 0.359771 BFGS: 27 15:23:11 -611.087516 0.340167 BFGS: 28 15:23:13 -611.150426 0.320386 BFGS: 29 15:23:15 -611.210627 0.300451 BFGS: 30 15:23:15 -611.267863 0.280382 BFGS: 31 15:23:17 -611.321909 0.260193 BFGS: 32 15:23:19 -611.372566 0.239898 BFGS: 33 15:23:21 -611.419663 0.219510 BFGS: 34 15:23:23 -611.463046 0.199037 BFGS: 35 15:23:25 -611.502583 0.178488 BFGS: 36 15:23:25 -611.538156 0.157869 BFGS: 37 15:23:26 -611.569658 0.137187 BFGS: 38 15:23:29 -611.596996 0.116446 BFGS: 39 15:23:30 -611.620080 0.095650 BFGS: 40 15:23:32 -611.638829 0.074800 BFGS: 41 15:23:33 -611.653163 0.053898 BFGS: 42 15:23:34 -611.662998 0.034529 BFGS: 43 15:23:37 -611.668239 0.014732 BFGS: 44 15:23:40 -611.669124 0.002095 BFGS: 45 15:23:41 -611.669129 0.001584 BFGS: 46 15:23:42 -611.669136 0.000012 BFGS: 47 15:23:43 -611.669136 0.000003 BFGS: 48 15:23:43 -611.669136 0.000000 BFGS: 49 15:23:45 -611.669136 0.000000 BFGS: 50 15:23:46 -611.669136 0.000000 BFGS: 51 15:23:48 -611.669136 0.000000 BFGS: 52 15:23:50 -611.669136 0.000000 Minimization converged after 52 steps. Maximum force component: 4.74355805637152e-09 eV/Angstrom Maximum stress component: 6.994623405720437e-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 6.46117902e-35 0.00000000e+00] [5.84537292e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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] [9.05581178e-01 9.05581178e-01 9.05581178e-01] [9.44188218e-02 5.94418822e-01 4.05581178e-01] [5.94418822e-01 4.05581178e-01 9.44188218e-02] [4.05581178e-01 9.44188218e-02 5.94418822e-01] [6.55581178e-01 1.55581178e-01 8.44418822e-01] [3.44418822e-01 3.44418822e-01 3.44418822e-01] [1.55581178e-01 8.44418822e-01 6.55581178e-01] [8.44418822e-01 6.55581178e-01 1.55581178e-01] [1.55581178e-01 6.55581178e-01 8.44418822e-01] [6.55581178e-01 8.44418822e-01 1.55581178e-01] [8.44418822e-01 1.55581178e-01 6.55581178e-01] [5.94418822e-01 9.44188218e-02 4.05581178e-01] [9.44188218e-02 4.05581178e-01 5.94418822e-01] [4.05581178e-01 5.94418822e-01 9.44188218e-02] [9.05581178e-01 4.05581178e-01 4.05581178e-01] [9.44188218e-02 9.44188218e-02 9.05581178e-01] [5.94418822e-01 9.05581178e-01 5.94418822e-01] [6.55581178e-01 6.55581178e-01 3.44418822e-01] [3.44418822e-01 8.44418822e-01 8.44418822e-01] [1.55581178e-01 3.44418822e-01 1.55581178e-01] [1.55581178e-01 1.55581178e-01 3.44418822e-01] [6.55581178e-01 3.44418822e-01 6.55581178e-01] [5.94418822e-01 5.94418822e-01 9.05581178e-01] [9.44188218e-02 9.05581178e-01 9.44188218e-02] [4.05581178e-01 9.05581178e-01 4.05581178e-01] [9.05581178e-01 9.44188218e-02 9.44188218e-02] [8.44418822e-01 3.44418822e-01 8.44418822e-01] [3.44418822e-01 6.55581178e-01 6.55581178e-01] [3.44418822e-01 1.55581178e-01 1.55581178e-01] [9.05581178e-01 5.94418822e-01 5.94418822e-01] [4.05581178e-01 4.05581178e-01 9.05581178e-01] [8.44418822e-01 8.44418822e-01 3.44418822e-01] [4.44960269e-01 4.44960269e-01 2.35543429e-01] [5.55039731e-01 5.50397309e-02 7.35543429e-01] [5.50397309e-02 9.44960269e-01 7.64456571e-01] [9.44960269e-01 5.55039731e-01 2.64456571e-01] [2.35543429e-01 4.44960269e-01 4.44960269e-01] [7.35543429e-01 5.55039731e-01 5.50397309e-02] [7.64456571e-01 5.50397309e-02 9.44960269e-01] [2.64456571e-01 9.44960269e-01 5.55039731e-01] [4.44960269e-01 2.35543429e-01 4.44960269e-01] [5.50397309e-02 7.35543429e-01 5.55039731e-01] [9.44960269e-01 7.64456571e-01 5.50397309e-02] [5.55039731e-01 2.64456571e-01 9.44960269e-01] [1.94960269e-01 6.94960269e-01 5.14456571e-01] [8.05039731e-01 8.05039731e-01 1.44565712e-02] [6.94960269e-01 3.05039731e-01 9.85543429e-01] [3.05039731e-01 1.94960269e-01 4.85543429e-01] [1.94960269e-01 4.85543429e-01 3.05039731e-01] [3.05039731e-01 9.85543429e-01 6.94960269e-01] [8.05039731e-01 1.44565712e-02 8.05039731e-01] [6.94960269e-01 5.14456571e-01 1.94960269e-01] [9.85543429e-01 6.94960269e-01 3.05039731e-01] [4.85543429e-01 3.05039731e-01 1.94960269e-01] [5.14456571e-01 1.94960269e-01 6.94960269e-01] [1.44565712e-02 8.05039731e-01 8.05039731e-01] [6.94960269e-01 1.94960269e-01 5.14456571e-01] [1.94960269e-01 3.05039731e-01 4.85543429e-01] [3.05039731e-01 6.94960269e-01 9.85543429e-01] [5.14456571e-01 6.94960269e-01 1.94960269e-01] [4.85543429e-01 1.94960269e-01 3.05039731e-01] [9.85543429e-01 3.05039731e-01 6.94960269e-01] [1.94960269e-01 5.14456571e-01 6.94960269e-01] [3.05039731e-01 4.85543429e-01 1.94960269e-01] [6.94960269e-01 9.85543429e-01 3.05039731e-01] [5.50397309e-02 5.55039731e-01 7.35543429e-01] [5.55039731e-01 9.44960269e-01 2.64456571e-01] [9.44960269e-01 5.50397309e-02 7.64456571e-01] [5.50397309e-02 7.64456571e-01 9.44960269e-01] [9.44960269e-01 2.64456571e-01 5.55039731e-01] [5.55039731e-01 7.35543429e-01 5.50397309e-02] [2.64456571e-01 5.55039731e-01 9.44960269e-01] [7.64456571e-01 9.44960269e-01 5.50397309e-02] [7.35543429e-01 5.50397309e-02 5.55039731e-01] [4.44960269e-01 9.44960269e-01 7.35543429e-01] [5.55039731e-01 5.55039731e-01 2.35543429e-01] [5.50397309e-02 4.44960269e-01 2.64456571e-01] [2.35543429e-01 9.44960269e-01 9.44960269e-01] [7.64456571e-01 5.55039731e-01 4.44960269e-01] [2.64456571e-01 4.44960269e-01 5.50397309e-02] [4.44960269e-01 7.35543429e-01 9.44960269e-01] [5.50397309e-02 2.35543429e-01 5.50397309e-02] [5.55039731e-01 7.64456571e-01 4.44960269e-01] [1.94960269e-01 1.94960269e-01 1.44565712e-02] [8.05039731e-01 3.05039731e-01 5.14456571e-01] [6.94960269e-01 8.05039731e-01 4.85543429e-01] [1.94960269e-01 9.85543429e-01 8.05039731e-01] [8.05039731e-01 5.14456571e-01 3.05039731e-01] [6.94960269e-01 1.44565712e-02 6.94960269e-01] [9.85543429e-01 1.94960269e-01 8.05039731e-01] [4.85543429e-01 8.05039731e-01 6.94960269e-01] [1.44565712e-02 3.05039731e-01 3.05039731e-01] [6.94960269e-01 6.94960269e-01 1.44565712e-02] [1.94960269e-01 8.05039731e-01 9.85543429e-01] [4.85543429e-01 6.94960269e-01 8.05039731e-01] [9.85543429e-01 8.05039731e-01 1.94960269e-01] [1.94960269e-01 1.44565712e-02 1.94960269e-01] [6.94960269e-01 4.85543429e-01 8.05039731e-01] [5.50397309e-02 5.50397309e-02 2.35543429e-01] [5.55039731e-01 4.44960269e-01 7.64456571e-01] [5.50397309e-02 2.64456571e-01 4.44960269e-01] [5.55039731e-01 2.35543429e-01 5.55039731e-01] [2.64456571e-01 5.50397309e-02 4.44960269e-01] [7.64456571e-01 4.44960269e-01 5.55039731e-01] [9.44960269e-01 4.44960269e-01 7.35543429e-01] [4.44960269e-01 5.55039731e-01 7.64456571e-01] [7.35543429e-01 4.44960269e-01 9.44960269e-01] [2.35543429e-01 5.55039731e-01 5.55039731e-01] [9.44960269e-01 2.35543429e-01 9.44960269e-01] [4.44960269e-01 7.64456571e-01 5.55039731e-01] [3.05039731e-01 8.05039731e-01 5.14456571e-01] [8.05039731e-01 1.94960269e-01 9.85543429e-01] [8.05039731e-01 9.85543429e-01 1.94960269e-01] [3.05039731e-01 1.44565712e-02 3.05039731e-01] [1.44565712e-02 1.94960269e-01 1.94960269e-01] [5.14456571e-01 8.05039731e-01 3.05039731e-01] [8.05039731e-01 6.94960269e-01 4.85543429e-01] [1.44565712e-02 6.94960269e-01 6.94960269e-01] [8.05039731e-01 4.85543429e-01 6.94960269e-01] [4.44960269e-01 5.50397309e-02 2.64456571e-01] [4.44960269e-01 2.64456571e-01 5.50397309e-02] [2.35543429e-01 5.50397309e-02 5.50397309e-02] [9.44960269e-01 9.44960269e-01 2.35543429e-01] [7.35543429e-01 9.44960269e-01 4.44960269e-01] [9.44960269e-01 7.35543429e-01 4.44960269e-01] [3.05039731e-01 3.05039731e-01 1.44565712e-02] [3.05039731e-01 5.14456571e-01 8.05039731e-01] [5.14456571e-01 3.05039731e-01 8.05039731e-01]] cellpar = Cell([[14.523681762428337, 1.356502214893315e-32, -8.031420047387866e-33], [4.233594110940767e-32, 14.523681762428337, -1.2245281325418246e-18], [-1.2276751304737616e-34, -1.2245281325418298e-18, 14.523681762428337]]) forces = [[-1.49181833e-32 4.32627314e-31 -2.90904574e-31] [-1.19345466e-31 1.00697737e-31 -4.10250040e-32] [ 1.04427283e-31 -2.98363665e-31 -1.49181833e-31] [-1.04427283e-31 -8.95090995e-32 2.23772749e-32] [-2.98363665e-32 -2.79715936e-33 1.86477291e-31] [ 1.49181833e-32 -3.65495490e-31 5.96727330e-32] [ 2.98363665e-32 -2.53609115e-31 1.34263649e-31] [-1.04427283e-31 2.53609115e-31 1.19345466e-31] [ 1.66763192e-09 1.66763192e-09 1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 -1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 -1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [-1.66763192e-09 1.66763192e-09 1.66763192e-09] [-1.66763192e-09 1.66763192e-09 1.66763192e-09] [ 1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [ 1.66763192e-09 1.66763192e-09 1.66763192e-09] [-1.66763192e-09 -1.66763192e-09 -1.66763192e-09] [ 4.74355806e-09 4.74355806e-09 2.61514436e-09] [-4.74355806e-09 -4.74355806e-09 2.61514436e-09] [-4.74355806e-09 4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [ 2.61514436e-09 4.74355806e-09 4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 4.74355806e-09] [-2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 2.61514436e-09 4.74355806e-09] [-4.74355806e-09 2.61514436e-09 -4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 -2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 -2.61514436e-09] [-4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 2.61514436e-09] [-4.74355806e-09 4.74355806e-09 2.61514436e-09] [ 4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 2.61514436e-09 4.74355806e-09] [-4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 4.74355806e-09] [ 2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 4.74355806e-09] [-2.61514436e-09 4.74355806e-09 4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 2.61514436e-09] [-4.74355806e-09 4.74355806e-09 2.61514436e-09] [-2.61514436e-09 4.74355806e-09 4.74355806e-09] [ 2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 4.74355806e-09] [-4.74355806e-09 2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 -4.74355806e-09 2.61514436e-09] [-4.74355806e-09 4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [-4.74355806e-09 -2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 4.74355806e-09] [-2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 2.61514436e-09] [-4.74355806e-09 -4.74355806e-09 2.61514436e-09] [-4.74355806e-09 4.74355806e-09 -2.61514436e-09] [ 2.61514436e-09 4.74355806e-09 4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 4.74355806e-09] [-2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 2.61514436e-09 4.74355806e-09] [-4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 -2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 -2.61514436e-09] [-4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 2.61514436e-09] [ 4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 4.74355806e-09] [ 2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 2.61514436e-09] [ 2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 -4.74355806e-09 2.61514436e-09] [-4.74355806e-09 4.74355806e-09 -2.61514436e-09] [-4.74355806e-09 -2.61514436e-09 4.74355806e-09] [-4.74355806e-09 2.61514436e-09 -4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 4.74355806e-09] [-2.61514436e-09 4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 2.61514436e-09] [ 4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [ 2.61514436e-09 4.74355806e-09 4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [-4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [-4.74355806e-09 4.74355806e-09 2.61514436e-09] [-4.74355806e-09 2.61514436e-09 4.74355806e-09] [-4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [-2.61514436e-09 4.74355806e-09 4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [-4.74355806e-09 4.74355806e-09 2.61514436e-09] [-2.61514436e-09 4.74355806e-09 4.74355806e-09] [-4.74355806e-09 2.61514436e-09 4.74355806e-09] [ 4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [ 4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [ 2.61514436e-09 -4.74355806e-09 -4.74355806e-09] [ 4.74355806e-09 4.74355806e-09 2.61514436e-09] [ 2.61514436e-09 4.74355806e-09 4.74355806e-09] [ 4.74355806e-09 2.61514436e-09 4.74355806e-09] [-4.74355806e-09 -4.74355806e-09 -2.61514436e-09] [-4.74355806e-09 -2.61514436e-09 -4.74355806e-09] [-2.61514436e-09 -4.74355806e-09 -4.74355806e-09]] stress = [-6.99462341e-11 -6.99462341e-11 -6.99462341e-11 -7.73446944e-27 -4.67473501e-34 -3.91895730e-50] energy per atom = -4.49756717490618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0