element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 14:40:18 -149.231297 1.131005 BFGS: 1 14:40:18 -150.013778 0.843987 BFGS: 2 14:40:19 -150.992161 0.186731 BFGS: 3 14:40:19 -151.022250 0.172416 BFGS: 4 14:40:20 -151.137396 0.083193 BFGS: 5 14:40:20 -151.144185 0.082973 BFGS: 6 14:40:21 -151.161954 0.081712 BFGS: 7 14:40:21 -151.174558 0.087426 BFGS: 8 14:40:22 -151.187009 0.094320 BFGS: 9 14:40:22 -151.195666 0.086306 BFGS: 10 14:40:23 -151.204361 0.090282 BFGS: 11 14:40:24 -151.210168 0.094379 BFGS: 12 14:40:25 -151.212387 0.096335 BFGS: 13 14:40:26 -151.212983 0.096391 BFGS: 14 14:40:26 -151.213439 0.096002 BFGS: 15 14:40:27 -151.214319 0.095013 BFGS: 16 14:40:27 -151.215616 0.093353 BFGS: 17 14:40:28 -151.217099 0.091236 BFGS: 18 14:40:28 -151.218435 0.089226 BFGS: 19 14:40:29 -151.219921 0.086973 BFGS: 20 14:40:29 -151.222184 0.083357 BFGS: 21 14:40:29 -151.224965 0.078849 BFGS: 22 14:40:29 -151.227774 0.074397 BFGS: 23 14:40:30 -151.230486 0.070155 BFGS: 24 14:40:30 -151.233029 0.066246 BFGS: 25 14:40:31 -151.235479 0.062724 BFGS: 26 14:40:31 -151.237966 0.059565 BFGS: 27 14:40:31 -151.240567 0.056703 BFGS: 28 14:40:32 -151.243305 0.054072 BFGS: 29 14:40:32 -151.246171 0.058469 BFGS: 30 14:40:32 -151.249147 0.062157 BFGS: 31 14:40:33 -151.252210 0.064865 BFGS: 32 14:40:34 -151.255338 0.066748 BFGS: 33 14:40:34 -151.258511 0.067931 BFGS: 34 14:40:35 -151.261708 0.068509 BFGS: 35 14:40:35 -151.264910 0.068561 BFGS: 36 14:40:36 -151.268100 0.068154 BFGS: 37 14:40:37 -151.271260 0.067341 BFGS: 38 14:40:37 -151.274375 0.066170 BFGS: 39 14:40:38 -151.277428 0.064651 BFGS: 40 14:40:38 -151.280411 0.062868 BFGS: 41 14:40:39 -151.283313 0.060843 BFGS: 42 14:40:39 -151.286118 0.058591 BFGS: 43 14:40:40 -151.288815 0.056135 BFGS: 44 14:40:40 -151.291393 0.053494 BFGS: 45 14:40:41 -151.293844 0.050689 BFGS: 46 14:40:41 -151.296158 0.047735 BFGS: 47 14:40:42 -151.298330 0.044648 BFGS: 48 14:40:42 -151.300354 0.041440 BFGS: 49 14:40:43 -151.302223 0.038123 BFGS: 50 14:40:43 -151.303933 0.034706 BFGS: 51 14:40:43 -151.305480 0.031198 BFGS: 52 14:40:44 -151.306861 0.028495 BFGS: 53 14:40:44 -151.308074 0.029143 BFGS: 54 14:40:45 -151.309115 0.029779 BFGS: 55 14:40:45 -151.309983 0.030404 BFGS: 56 14:40:45 -151.310679 0.031016 BFGS: 57 14:40:46 -151.311201 0.031614 BFGS: 58 14:40:46 -151.311553 0.032196 BFGS: 59 14:40:47 -151.311743 0.032756 BFGS: 60 14:40:47 -151.311806 0.033002 BFGS: 61 14:40:48 -151.311894 0.033165 BFGS: 62 14:40:48 -151.312183 0.033372 BFGS: 63 14:40:48 -151.312813 0.033363 BFGS: 64 14:40:49 -151.314098 0.032804 BFGS: 65 14:40:50 -151.316084 0.037867 BFGS: 66 14:40:51 -151.318138 0.044954 BFGS: 67 14:40:52 -151.320310 0.049748 BFGS: 68 14:40:53 -151.322580 0.053044 BFGS: 69 14:40:53 -151.324925 0.055321 BFGS: 70 14:40:55 -151.327328 0.056876 BFGS: 71 14:40:56 -151.329775 0.057898 BFGS: 72 14:40:57 -151.332258 0.058506 BFGS: 73 14:40:57 -151.334767 0.058781 BFGS: 74 14:40:58 -151.337296 0.058776 BFGS: 75 14:40:59 -151.339837 0.058530 BFGS: 76 14:40:59 -151.342384 0.058071 BFGS: 77 14:41:00 -151.344928 0.057423 BFGS: 78 14:41:01 -151.347463 0.056602 BFGS: 79 14:41:01 -151.349982 0.055624 BFGS: 80 14:41:02 -151.352476 0.054502 BFGS: 81 14:41:02 -151.354939 0.053247 BFGS: 82 14:41:03 -151.357315 0.051897 BFGS: 83 14:41:04 -151.359575 0.050483 BFGS: 84 14:41:04 -151.361725 0.049014 BFGS: 85 14:41:05 -151.363774 0.047497 BFGS: 86 14:41:05 -151.365726 0.045937 BFGS: 87 14:41:06 -151.367587 0.044341 BFGS: 88 14:41:07 -151.369358 0.042711 BFGS: 89 14:41:07 -151.371045 0.041052 BFGS: 90 14:41:08 -151.372647 0.039367 BFGS: 91 14:41:09 -151.374169 0.037659 BFGS: 92 14:41:10 -151.375610 0.035931 BFGS: 93 14:41:10 -151.376973 0.034184 BFGS: 94 14:41:11 -151.378259 0.032421 BFGS: 95 14:41:13 -151.379468 0.030644 BFGS: 96 14:41:13 -151.380602 0.028853 BFGS: 97 14:41:14 -151.381662 0.027050 BFGS: 98 14:41:15 -151.382647 0.025236 BFGS: 99 14:41:16 -151.383558 0.023412 BFGS: 100 14:41:17 -151.384397 0.021580 BFGS: 101 14:41:18 -151.385163 0.019739 BFGS: 102 14:41:19 -151.385857 0.017890 BFGS: 103 14:41:20 -151.386479 0.016034 BFGS: 104 14:41:20 -151.387030 0.014171 BFGS: 105 14:41:21 -151.387509 0.012302 BFGS: 106 14:41:21 -151.387918 0.010426 BFGS: 107 14:41:22 -151.388257 0.008543 BFGS: 108 14:41:23 -151.388525 0.006654 BFGS: 109 14:41:23 -151.388724 0.004756 BFGS: 110 14:41:24 -151.388853 0.002848 BFGS: 111 14:41:25 -151.388914 0.000924 BFGS: 112 14:41:26 -151.388919 0.000210 BFGS: 113 14:41:27 -151.388919 0.000174 BFGS: 114 14:41:27 -151.388919 0.000035 BFGS: 115 14:41:27 -151.388919 0.000026 BFGS: 116 14:41:27 -151.388919 0.000014 BFGS: 117 14:41:28 -151.388919 0.000008 BFGS: 118 14:41:28 -151.388919 0.000003 BFGS: 119 14:41:28 -151.388919 0.000001 BFGS: 120 14:41:28 -151.388919 0.000000 BFGS: 121 14:41:29 -151.388919 0.000000 Minimization converged after 121 steps. Maximum force component: 7.034953336526705e-09 eV/Angstrom Maximum stress component: 1.1418917717714023e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[5.00000000e-01 1.48344510e-31 4.00355722e-33] [8.41567939e-17 5.00000000e-01 2.88256120e-32] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.45238132e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.48314052e-01 8.63095331e-32 2.50000000e-01] [1.00000000e+00 7.48314052e-01 2.50000000e-01] [2.51685948e-01 2.51685948e-01 2.50000000e-01] [4.14980719e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.16473856e-02 5.83333333e-01] [9.18352614e-01 5.85019281e-01 5.83333333e-01] [8.16473856e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.14980719e-01 9.16666667e-01] [5.85019281e-01 9.18352614e-01 9.16666667e-01] [2.51685948e-01 1.20833346e-30 7.50000000e-01] [0.00000000e+00 2.51685948e-01 7.50000000e-01] [7.48314052e-01 7.48314052e-01 7.50000000e-01] [9.18352614e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.85019281e-01 8.33333333e-02] [4.14980719e-01 8.16473856e-02 8.33333333e-02] [5.85019281e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.18352614e-01 4.16666667e-01] [8.16473856e-02 4.14980719e-01 4.16666667e-01] [4.65495355e-01 5.95010403e-01 2.80038565e-01] [4.04989597e-01 8.70484952e-01 2.80038565e-01] [1.29515048e-01 5.34504645e-01 2.80038565e-01] [5.95010403e-01 4.65495355e-01 2.19961435e-01] [8.70484952e-01 4.04989597e-01 2.19961435e-01] [5.34504645e-01 1.29515048e-01 2.19961435e-01] [1.32162022e-01 9.28343737e-01 6.13371899e-01] [7.16562632e-02 2.03818285e-01 6.13371899e-01] [7.96181715e-01 8.67837978e-01 6.13371899e-01] [2.61677070e-01 7.98828689e-01 5.53294768e-01] [5.37151619e-01 7.38322930e-01 5.53294768e-01] [2.01171311e-01 4.62848381e-01 5.53294768e-01] [7.98828689e-01 2.61677070e-01 9.46705232e-01] [7.38322930e-01 5.37151619e-01 9.46705232e-01] [4.62848381e-01 2.01171311e-01 9.46705232e-01] [9.28343737e-01 1.32162022e-01 8.86628101e-01] [2.03818285e-01 7.16562632e-02 8.86628101e-01] [8.67837978e-01 7.96181715e-01 8.86628101e-01] [5.34504645e-01 4.04989597e-01 7.19961435e-01] [5.95010403e-01 1.29515048e-01 7.19961435e-01] [8.70484952e-01 4.65495355e-01 7.19961435e-01] [4.04989597e-01 5.34504645e-01 7.80038565e-01] [1.29515048e-01 5.95010403e-01 7.80038565e-01] [4.65495355e-01 8.70484952e-01 7.80038565e-01] [2.01171311e-01 7.38322930e-01 5.32947680e-02] [2.61677070e-01 4.62848381e-01 5.32947680e-02] [5.37151619e-01 7.98828689e-01 5.32947680e-02] [7.16562632e-02 8.67837978e-01 1.13371899e-01] [7.96181715e-01 9.28343737e-01 1.13371899e-01] [1.32162022e-01 2.03818285e-01 1.13371899e-01] [8.67837978e-01 7.16562632e-02 3.86628101e-01] [9.28343737e-01 7.96181715e-01 3.86628101e-01] [2.03818285e-01 1.32162022e-01 3.86628101e-01] [7.38322930e-01 2.01171311e-01 4.46705232e-01] [4.62848381e-01 2.61677070e-01 4.46705232e-01] [7.98828689e-01 5.37151619e-01 4.46705232e-01] [5.83229824e-01 8.29156346e-01 2.85062992e-01] [1.70843654e-01 7.54073479e-01 2.85062992e-01] [2.45926521e-01 4.16770176e-01 2.85062992e-01] [8.29156346e-01 5.83229824e-01 2.14937008e-01] [7.54073479e-01 1.70843654e-01 2.14937008e-01] [4.16770176e-01 2.45926521e-01 2.14937008e-01] [2.49896491e-01 1.62489679e-01 6.18396325e-01] [8.37510321e-01 8.74068118e-02 6.18396325e-01] [9.12593188e-01 7.50103509e-01 6.18396325e-01] [4.95823012e-01 9.16563158e-01 5.48270342e-01] [4.20740145e-01 5.04176988e-01 5.48270342e-01] [8.34368423e-02 5.79259855e-01 5.48270342e-01] [9.16563158e-01 4.95823012e-01 9.51729658e-01] [5.04176988e-01 4.20740145e-01 9.51729658e-01] [5.79259855e-01 8.34368423e-02 9.51729658e-01] [1.62489679e-01 2.49896491e-01 8.81603675e-01] [8.74068118e-02 8.37510321e-01 8.81603675e-01] [7.50103509e-01 9.12593188e-01 8.81603675e-01] [4.16770176e-01 1.70843654e-01 7.14937008e-01] [8.29156346e-01 2.45926521e-01 7.14937008e-01] [7.54073479e-01 5.83229824e-01 7.14937008e-01] [1.70843654e-01 4.16770176e-01 7.85062992e-01] [2.45926521e-01 8.29156346e-01 7.85062992e-01] [5.83229824e-01 7.54073479e-01 7.85062992e-01] [8.34368423e-02 5.04176988e-01 4.82703416e-02] [4.95823012e-01 5.79259855e-01 4.82703416e-02] [4.20740145e-01 9.16563158e-01 4.82703416e-02] [8.37510321e-01 7.50103509e-01 1.18396325e-01] [9.12593188e-01 1.62489679e-01 1.18396325e-01] [2.49896491e-01 8.74068118e-02 1.18396325e-01] [7.50103509e-01 8.37510321e-01 3.81603675e-01] [1.62489679e-01 9.12593188e-01 3.81603675e-01] [8.74068118e-02 2.49896491e-01 3.81603675e-01] [5.04176988e-01 8.34368423e-02 4.51729658e-01] [5.79259855e-01 4.95823012e-01 4.51729658e-01] [9.16563158e-01 4.20740145e-01 4.51729658e-01]] cellpar = Cell([[7.915389641657887, 1.5320681263755354e-17, 2.7436800689112814e-16], [-3.9576948208289418, 6.854928510527948, 5.584914795184903e-16], [8.704260665416588e-17, 2.8148628165265098e-15, 30.787499643085656]]) forces = [[ 4.33620933e-31 -1.20168558e-30 -3.37320206e-31] [ 1.47431117e-30 -4.50632093e-31 5.90310361e-31] [-8.23879773e-31 -7.51053488e-32 1.18062072e-30] [ 4.33620933e-32 7.51053488e-32 9.12514289e-48] [ 5.20345120e-31 -3.00421395e-31 1.34928082e-30] [ 4.33620933e-32 3.75526744e-31 3.96135424e-47] [ 4.06519625e-31 -6.00842790e-31 3.07014094e-31] [-3.03534653e-31 9.76369534e-31 8.43300515e-32] [-1.00816867e-30 -5.63290116e-32 -1.68660103e-31] [ 6.07069306e-31 -1.50210698e-31 -5.05980309e-31] [-5.20345120e-31 -3.00421395e-31 8.43300515e-31] [-2.60172560e-31 1.50210698e-31 6.74640412e-31] [ 4.33620933e-31 -1.20168558e-30 -3.37320206e-31] [ 1.73448373e-30 -6.00842790e-31 6.74640412e-31] [-6.50431400e-31 -7.51053488e-32 1.01196062e-30] [-4.33620933e-32 7.51053488e-32 6.11905686e-48] [ 5.20345120e-31 -3.00421395e-31 1.34928082e-30] [ 8.67241866e-32 3.00421395e-31 3.34944855e-47] [-1.83360401e-09 -3.54956929e-27 -6.35578246e-26] [ 9.16802003e-10 -1.58794765e-09 -1.29373948e-25] [ 9.16802003e-10 1.58794765e-09 1.92933807e-25] [-1.83360401e-09 -3.54941908e-27 -6.35573187e-26] [ 9.16802003e-10 -1.58794765e-09 -1.29375002e-25] [ 9.16802003e-10 1.58794765e-09 1.92932321e-25] [-1.83360401e-09 -3.54956929e-27 -6.35581620e-26] [ 9.16802003e-10 -1.58794765e-09 -1.29374665e-25] [ 9.16802003e-10 1.58794765e-09 1.92934513e-25] [ 1.83360401e-09 3.54829250e-27 6.35578246e-26] [-9.16802003e-10 1.58794765e-09 1.29374496e-25] [-9.16802003e-10 -1.58794765e-09 -1.92931983e-25] [ 1.83360401e-09 3.54919376e-27 6.35569813e-26] [-9.16802003e-10 1.58794765e-09 1.29374327e-25] [-9.16802003e-10 -1.58794765e-09 -1.92933164e-25] [ 1.83360401e-09 3.54829250e-27 6.35580355e-26] [-9.16802003e-10 1.58794765e-09 1.29374496e-25] [-9.16802003e-10 -1.58794765e-09 -1.92931815e-25] [-5.09971275e-09 5.17894388e-09 1.88586870e-09] [-1.93524059e-09 -7.00595273e-09 1.88586870e-09] [ 7.03495334e-09 1.82700885e-09 1.88586870e-09] [ 7.03495334e-09 -1.82700885e-09 -1.88586870e-09] [-5.09971275e-09 -5.17894388e-09 -1.88586870e-09] [-1.93524059e-09 7.00595273e-09 -1.88586870e-09] [-5.09971275e-09 5.17894388e-09 1.88586870e-09] [-1.93524059e-09 -7.00595273e-09 1.88586870e-09] [ 7.03495334e-09 1.82700885e-09 1.88586870e-09] [ 7.03495334e-09 -1.82700885e-09 -1.88586870e-09] [-5.09971275e-09 -5.17894388e-09 -1.88586870e-09] [-1.93524059e-09 7.00595273e-09 -1.88586870e-09] [-5.09971275e-09 5.17894388e-09 1.88586870e-09] [-1.93524059e-09 -7.00595273e-09 1.88586870e-09] [ 7.03495334e-09 1.82700885e-09 1.88586870e-09] [ 7.03495334e-09 -1.82700885e-09 -1.88586870e-09] [-5.09971275e-09 -5.17894388e-09 -1.88586870e-09] [-1.93524059e-09 7.00595273e-09 -1.88586870e-09] [ 5.09971275e-09 -5.17894388e-09 -1.88586870e-09] [ 1.93524059e-09 7.00595273e-09 -1.88586870e-09] [-7.03495334e-09 -1.82700885e-09 -1.88586870e-09] [-7.03495334e-09 1.82700885e-09 1.88586870e-09] [ 5.09971275e-09 5.17894388e-09 1.88586870e-09] [ 1.93524059e-09 -7.00595273e-09 1.88586870e-09] [ 5.09971275e-09 -5.17894388e-09 -1.88586870e-09] [ 1.93524059e-09 7.00595273e-09 -1.88586870e-09] [-7.03495334e-09 -1.82700885e-09 -1.88586870e-09] [-7.03495334e-09 1.82700885e-09 1.88586870e-09] [ 5.09971275e-09 5.17894388e-09 1.88586870e-09] [ 1.93524059e-09 -7.00595273e-09 1.88586870e-09] [ 5.09971275e-09 -5.17894388e-09 -1.88586870e-09] [ 1.93524059e-09 7.00595273e-09 -1.88586870e-09] [-7.03495334e-09 -1.82700885e-09 -1.88586870e-09] [-7.03495334e-09 1.82700885e-09 1.88586870e-09] [ 5.09971275e-09 5.17894388e-09 1.88586870e-09] [ 1.93524059e-09 -7.00595273e-09 1.88586870e-09] [ 4.71865877e-09 -4.49436513e-09 3.19676110e-09] [ 1.53290499e-09 6.33366093e-09 3.19676110e-09] [-6.25156376e-09 -1.83929580e-09 3.19676110e-09] [-6.25156376e-09 1.83929580e-09 -3.19676110e-09] [ 4.71865877e-09 4.49436513e-09 -3.19676110e-09] [ 1.53290499e-09 -6.33366093e-09 -3.19676110e-09] [ 4.71865877e-09 -4.49436513e-09 3.19676110e-09] [ 1.53290499e-09 6.33366093e-09 3.19676110e-09] [-6.25156376e-09 -1.83929580e-09 3.19676110e-09] [-6.25156376e-09 1.83929580e-09 -3.19676110e-09] [ 4.71865877e-09 4.49436513e-09 -3.19676110e-09] [ 1.53290499e-09 -6.33366093e-09 -3.19676110e-09] [ 4.71865877e-09 -4.49436513e-09 3.19676110e-09] [ 1.53290499e-09 6.33366093e-09 3.19676110e-09] [-6.25156376e-09 -1.83929580e-09 3.19676110e-09] [-6.25156376e-09 1.83929580e-09 -3.19676110e-09] [ 4.71865877e-09 4.49436513e-09 -3.19676110e-09] [ 1.53290499e-09 -6.33366093e-09 -3.19676110e-09] [-4.71865877e-09 4.49436513e-09 -3.19676110e-09] [-1.53290499e-09 -6.33366093e-09 -3.19676110e-09] [ 6.25156376e-09 1.83929580e-09 -3.19676110e-09] [ 6.25156376e-09 -1.83929580e-09 3.19676110e-09] [-4.71865877e-09 -4.49436513e-09 3.19676110e-09] [-1.53290499e-09 6.33366093e-09 3.19676110e-09] [-4.71865877e-09 4.49436513e-09 -3.19676110e-09] [-1.53290499e-09 -6.33366093e-09 -3.19676110e-09] [ 6.25156376e-09 1.83929580e-09 -3.19676110e-09] [ 6.25156376e-09 -1.83929580e-09 3.19676110e-09] [-4.71865877e-09 -4.49436513e-09 3.19676110e-09] [-1.53290499e-09 6.33366093e-09 3.19676110e-09] [-4.71865877e-09 4.49436513e-09 -3.19676110e-09] [-1.53290499e-09 -6.33366093e-09 -3.19676110e-09] [ 6.25156376e-09 1.83929580e-09 -3.19676110e-09] [ 6.25156376e-09 -1.83929580e-09 3.19676110e-09] [-4.71865877e-09 -4.49436513e-09 3.19676110e-09] [-1.53290499e-09 6.33366093e-09 3.19676110e-09]] stress = [-7.12521819e-11 -7.12521819e-11 1.14189177e-10 3.38798783e-27 -8.25316764e-28 -1.28898708e-27] energy per atom = -1.4017492523230726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0