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 11:36:09 -149.231297 1.1310 BFGS: 1 11:36:10 -150.013778 0.8440 BFGS: 2 11:36:11 -150.992161 0.1867 BFGS: 3 11:36:11 -151.022250 0.1724 BFGS: 4 11:36:11 -151.137396 0.0832 BFGS: 5 11:36:11 -151.144185 0.0830 BFGS: 6 11:36:11 -151.161954 0.0817 BFGS: 7 11:36:11 -151.174558 0.0874 BFGS: 8 11:36:11 -151.187009 0.0943 BFGS: 9 11:36:11 -151.195666 0.0863 BFGS: 10 11:36:11 -151.204361 0.0903 BFGS: 11 11:36:11 -151.210168 0.0944 BFGS: 12 11:36:12 -151.212387 0.0963 BFGS: 13 11:36:12 -151.212983 0.0964 BFGS: 14 11:36:12 -151.213439 0.0960 BFGS: 15 11:36:12 -151.214319 0.0950 BFGS: 16 11:36:12 -151.215616 0.0934 BFGS: 17 11:36:12 -151.217099 0.0912 BFGS: 18 11:36:12 -151.218435 0.0892 BFGS: 19 11:36:12 -151.219921 0.0870 BFGS: 20 11:36:13 -151.222184 0.0834 BFGS: 21 11:36:13 -151.224965 0.0788 BFGS: 22 11:36:13 -151.227774 0.0744 BFGS: 23 11:36:13 -151.230486 0.0702 BFGS: 24 11:36:13 -151.233029 0.0662 BFGS: 25 11:36:13 -151.235479 0.0627 BFGS: 26 11:36:14 -151.237966 0.0596 BFGS: 27 11:36:14 -151.240567 0.0567 BFGS: 28 11:36:14 -151.243305 0.0541 BFGS: 29 11:36:14 -151.246171 0.0585 BFGS: 30 11:36:14 -151.249147 0.0622 BFGS: 31 11:36:15 -151.252210 0.0649 BFGS: 32 11:36:15 -151.255338 0.0667 BFGS: 33 11:36:15 -151.258511 0.0679 BFGS: 34 11:36:15 -151.261708 0.0685 BFGS: 35 11:36:15 -151.264910 0.0686 BFGS: 36 11:36:15 -151.268100 0.0682 BFGS: 37 11:36:15 -151.271260 0.0673 BFGS: 38 11:36:15 -151.274375 0.0662 BFGS: 39 11:36:16 -151.277428 0.0647 BFGS: 40 11:36:16 -151.280411 0.0629 BFGS: 41 11:36:16 -151.283313 0.0608 BFGS: 42 11:36:16 -151.286118 0.0586 BFGS: 43 11:36:16 -151.288815 0.0561 BFGS: 44 11:36:16 -151.291393 0.0535 BFGS: 45 11:36:16 -151.293844 0.0507 BFGS: 46 11:36:16 -151.296158 0.0477 BFGS: 47 11:36:17 -151.298330 0.0446 BFGS: 48 11:36:17 -151.300354 0.0414 BFGS: 49 11:36:17 -151.302223 0.0381 BFGS: 50 11:36:18 -151.303933 0.0347 BFGS: 51 11:36:18 -151.305480 0.0312 BFGS: 52 11:36:18 -151.306861 0.0285 BFGS: 53 11:36:19 -151.308074 0.0291 BFGS: 54 11:36:19 -151.309115 0.0298 BFGS: 55 11:36:19 -151.309983 0.0304 BFGS: 56 11:36:19 -151.310679 0.0310 BFGS: 57 11:36:19 -151.311201 0.0316 BFGS: 58 11:36:20 -151.311553 0.0322 BFGS: 59 11:36:20 -151.311743 0.0328 BFGS: 60 11:36:20 -151.311806 0.0330 BFGS: 61 11:36:20 -151.311894 0.0332 BFGS: 62 11:36:20 -151.312183 0.0334 BFGS: 63 11:36:20 -151.312813 0.0334 BFGS: 64 11:36:20 -151.314098 0.0328 BFGS: 65 11:36:20 -151.316084 0.0379 BFGS: 66 11:36:21 -151.318138 0.0450 BFGS: 67 11:36:21 -151.320310 0.0497 BFGS: 68 11:36:21 -151.322580 0.0530 BFGS: 69 11:36:21 -151.324925 0.0553 BFGS: 70 11:36:21 -151.327328 0.0569 BFGS: 71 11:36:21 -151.329775 0.0579 BFGS: 72 11:36:21 -151.332258 0.0585 BFGS: 73 11:36:21 -151.334767 0.0588 BFGS: 74 11:36:21 -151.337296 0.0588 BFGS: 75 11:36:21 -151.339837 0.0585 BFGS: 76 11:36:21 -151.342384 0.0581 BFGS: 77 11:36:21 -151.344928 0.0574 BFGS: 78 11:36:21 -151.347463 0.0566 BFGS: 79 11:36:22 -151.349982 0.0556 BFGS: 80 11:36:22 -151.352476 0.0545 BFGS: 81 11:36:22 -151.354939 0.0532 BFGS: 82 11:36:22 -151.357315 0.0519 BFGS: 83 11:36:22 -151.359575 0.0505 BFGS: 84 11:36:22 -151.361725 0.0490 BFGS: 85 11:36:22 -151.363774 0.0475 BFGS: 86 11:36:22 -151.365726 0.0459 BFGS: 87 11:36:22 -151.367587 0.0443 BFGS: 88 11:36:23 -151.369358 0.0427 BFGS: 89 11:36:23 -151.371045 0.0411 BFGS: 90 11:36:23 -151.372647 0.0394 BFGS: 91 11:36:23 -151.374169 0.0377 BFGS: 92 11:36:23 -151.375610 0.0359 BFGS: 93 11:36:23 -151.376973 0.0342 BFGS: 94 11:36:24 -151.378259 0.0324 BFGS: 95 11:36:24 -151.379468 0.0306 BFGS: 96 11:36:24 -151.380602 0.0289 BFGS: 97 11:36:24 -151.381662 0.0270 BFGS: 98 11:36:24 -151.382647 0.0252 BFGS: 99 11:36:24 -151.383558 0.0234 BFGS: 100 11:36:24 -151.384397 0.0216 BFGS: 101 11:36:24 -151.385163 0.0197 BFGS: 102 11:36:24 -151.385857 0.0179 BFGS: 103 11:36:25 -151.386479 0.0160 BFGS: 104 11:36:25 -151.387030 0.0142 BFGS: 105 11:36:25 -151.387509 0.0123 BFGS: 106 11:36:25 -151.387918 0.0104 BFGS: 107 11:36:25 -151.388257 0.0085 BFGS: 108 11:36:25 -151.388525 0.0067 BFGS: 109 11:36:25 -151.388724 0.0048 BFGS: 110 11:36:25 -151.388853 0.0028 BFGS: 111 11:36:25 -151.388914 0.0009 BFGS: 112 11:36:25 -151.388919 0.0002 BFGS: 113 11:36:26 -151.388919 0.0002 BFGS: 114 11:36:26 -151.388919 0.0000 BFGS: 115 11:36:26 -151.388919 0.0000 BFGS: 116 11:36:26 -151.388919 0.0000 BFGS: 117 11:36:26 -151.388919 0.0000 BFGS: 118 11:36:26 -151.388919 0.0000 BFGS: 119 11:36:26 -151.388919 0.0000 BFGS: 120 11:36:27 -151.388919 0.0000 BFGS: 121 11:36:27 -151.388919 0.0000 Minimization converged after 121 steps. Maximum force component: 7.034959472460566e-09 eV/Angstrom Maximum stress component: 1.1418903881046807e-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 9.44010518e-33 0.00000000e+00] [1.12209059e-16 5.00000000e-01 3.68327264e-32] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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 2.87698444e-32 2.50000000e-01] [1.12209059e-16 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 2.30158755e-31 7.50000000e-01] [1.00000000e+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([[7.915389641657893, 5.0123442718785196e-17, 2.743680068911167e-16], [-3.957694820828945, 6.854928510527935, 5.584914795184759e-16], [8.704260665418202e-17, 2.8148628165265678e-15, 30.787499643085663]]) forces = [[-3.46896747e-31 6.00842790e-31 3.37320206e-30] [ 1.56103536e-30 -3.00421395e-31 -6.74640412e-31] [-2.08138048e-30 1.71864461e-46 2.02392124e-30] [-2.05969943e-30 2.62868721e-31 -1.68660103e-30] [-1.30086280e-30 4.50632093e-31 3.37320206e-31] [-7.80517680e-31 1.05147488e-30 -2.69856165e-30] [ 4.06519625e-31 -7.51053488e-31 3.37320206e-31] [-1.58271641e-30 1.38944895e-30 -2.61423160e-30] [-4.76983027e-31 -2.25316046e-31 -1.51794093e-30] [ 2.60172560e-31 -4.50632093e-31 1.34928082e-30] [-3.14802672e-46 -1.20168558e-30 -1.34928082e-30] [-6.93793493e-31 6.00842790e-31 6.74640412e-31] [-3.46896747e-31 6.00842790e-31 3.37320206e-30] [ 1.56103536e-30 -3.00421395e-31 -6.74640412e-31] [-2.08138048e-30 1.71864461e-46 2.02392124e-30] [-2.25482885e-30 3.00421395e-31 -1.68660103e-30] [-1.38758699e-30 6.00842790e-31 3.37320206e-31] [-6.93793493e-31 9.01264185e-31 -2.69856165e-30] [-1.83359135e-09 -1.16109656e-26 -6.35601477e-26] [ 9.16795675e-10 -1.58793669e-09 -1.29373076e-25] [ 9.16795675e-10 1.58793669e-09 1.92932212e-25] [-1.83359135e-09 -1.16109280e-26 -6.35583979e-26] [ 9.16795675e-10 -1.58793669e-09 -1.29374024e-25] [ 9.16795675e-10 1.58793669e-09 1.92930651e-25] [-1.83359135e-09 -1.16109656e-26 -6.35573859e-26] [ 9.16795675e-10 -1.58793669e-09 -1.29373097e-25] [ 9.16795675e-10 1.58793669e-09 1.92932338e-25] [ 1.83359135e-09 1.16108905e-26 6.35571329e-26] [-9.16795675e-10 1.58793669e-09 1.29374362e-25] [-9.16795675e-10 -1.58793669e-09 -1.92931663e-25] [ 1.83359135e-09 1.16109280e-26 6.35543500e-26] [-9.16795675e-10 1.58793669e-09 1.29372928e-25] [-9.16795675e-10 -1.58793669e-09 -1.92927278e-25] [ 1.83359135e-09 1.16108905e-26 6.35577021e-26] [-9.16795675e-10 1.58793669e-09 1.29374868e-25] [-9.16795675e-10 -1.58793669e-09 -1.92931495e-25] [-5.09970825e-09 5.17895356e-09 1.88589001e-09] [-1.93525123e-09 -7.00595367e-09 1.88589001e-09] [ 7.03495947e-09 1.82700011e-09 1.88589001e-09] [ 7.03495947e-09 -1.82700011e-09 -1.88589001e-09] [-5.09970825e-09 -5.17895356e-09 -1.88589001e-09] [-1.93525123e-09 7.00595367e-09 -1.88589001e-09] [-5.09970825e-09 5.17895356e-09 1.88589001e-09] [-1.93525123e-09 -7.00595367e-09 1.88589001e-09] [ 7.03495947e-09 1.82700011e-09 1.88589001e-09] [ 7.03495947e-09 -1.82700011e-09 -1.88589001e-09] [-5.09970825e-09 -5.17895356e-09 -1.88589001e-09] [-1.93525123e-09 7.00595367e-09 -1.88589001e-09] [-5.09970825e-09 5.17895356e-09 1.88589001e-09] [-1.93525123e-09 -7.00595367e-09 1.88589001e-09] [ 7.03495947e-09 1.82700011e-09 1.88589001e-09] [ 7.03495947e-09 -1.82700011e-09 -1.88589001e-09] [-5.09970825e-09 -5.17895356e-09 -1.88589001e-09] [-1.93525123e-09 7.00595367e-09 -1.88589001e-09] [ 5.09970825e-09 -5.17895356e-09 -1.88589001e-09] [ 1.93525123e-09 7.00595367e-09 -1.88589001e-09] [-7.03495947e-09 -1.82700011e-09 -1.88589001e-09] [-7.03495947e-09 1.82700011e-09 1.88589001e-09] [ 5.09970825e-09 5.17895356e-09 1.88589001e-09] [ 1.93525123e-09 -7.00595367e-09 1.88589001e-09] [ 5.09970825e-09 -5.17895356e-09 -1.88589001e-09] [ 1.93525123e-09 7.00595367e-09 -1.88589001e-09] [-7.03495947e-09 -1.82700011e-09 -1.88589001e-09] [-7.03495947e-09 1.82700011e-09 1.88589001e-09] [ 5.09970825e-09 5.17895356e-09 1.88589001e-09] [ 1.93525123e-09 -7.00595367e-09 1.88589001e-09] [ 5.09970825e-09 -5.17895356e-09 -1.88589001e-09] [ 1.93525123e-09 7.00595367e-09 -1.88589001e-09] [-7.03495947e-09 -1.82700011e-09 -1.88589001e-09] [-7.03495947e-09 1.82700011e-09 1.88589001e-09] [ 5.09970825e-09 5.17895356e-09 1.88589001e-09] [ 1.93525123e-09 -7.00595367e-09 1.88589001e-09] [ 4.71865994e-09 -4.49436630e-09 3.19673294e-09] [ 1.53290542e-09 6.33366253e-09 3.19673294e-09] [-6.25156536e-09 -1.83929623e-09 3.19673294e-09] [-6.25156536e-09 1.83929623e-09 -3.19673294e-09] [ 4.71865994e-09 4.49436630e-09 -3.19673294e-09] [ 1.53290542e-09 -6.33366253e-09 -3.19673294e-09] [ 4.71865994e-09 -4.49436630e-09 3.19673294e-09] [ 1.53290542e-09 6.33366253e-09 3.19673294e-09] [-6.25156536e-09 -1.83929623e-09 3.19673294e-09] [-6.25156536e-09 1.83929623e-09 -3.19673294e-09] [ 4.71865994e-09 4.49436630e-09 -3.19673294e-09] [ 1.53290542e-09 -6.33366253e-09 -3.19673294e-09] [ 4.71865994e-09 -4.49436630e-09 3.19673294e-09] [ 1.53290542e-09 6.33366253e-09 3.19673294e-09] [-6.25156536e-09 -1.83929623e-09 3.19673294e-09] [-6.25156536e-09 1.83929623e-09 -3.19673294e-09] [ 4.71865994e-09 4.49436630e-09 -3.19673294e-09] [ 1.53290542e-09 -6.33366253e-09 -3.19673294e-09] [-4.71865994e-09 4.49436630e-09 -3.19673294e-09] [-1.53290542e-09 -6.33366253e-09 -3.19673294e-09] [ 6.25156536e-09 1.83929623e-09 -3.19673294e-09] [ 6.25156536e-09 -1.83929623e-09 3.19673294e-09] [-4.71865994e-09 -4.49436630e-09 3.19673294e-09] [-1.53290542e-09 6.33366253e-09 3.19673294e-09] [-4.71865994e-09 4.49436630e-09 -3.19673294e-09] [-1.53290542e-09 -6.33366253e-09 -3.19673294e-09] [ 6.25156536e-09 1.83929623e-09 -3.19673294e-09] [ 6.25156536e-09 -1.83929623e-09 3.19673294e-09] [-4.71865994e-09 -4.49436630e-09 3.19673294e-09] [-1.53290542e-09 6.33366253e-09 3.19673294e-09] [-4.71865994e-09 4.49436630e-09 -3.19673294e-09] [-1.53290542e-09 -6.33366253e-09 -3.19673294e-09] [ 6.25156536e-09 1.83929623e-09 -3.19673294e-09] [ 6.25156536e-09 -1.83929623e-09 3.19673294e-09] [-4.71865994e-09 -4.49436630e-09 3.19673294e-09] [-1.53290542e-09 6.33366253e-09 3.19673294e-09]] stress = [-7.12524676e-11 -7.12524676e-11 1.14189039e-10 3.38801784e-27 -8.25314533e-28 7.86018770e-27] energy per atom = -1.401749252323072 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0