element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:34:12 -473.796219 2.494849 BFGS: 1 16:34:12 -475.255269 1.419647 BFGS: 2 16:34:12 -476.425667 0.550468 BFGS: 3 16:34:12 -476.700716 0.642954 BFGS: 4 16:34:12 -476.947738 0.521668 BFGS: 5 16:34:12 -477.088422 0.301036 BFGS: 6 16:34:12 -477.190133 0.332693 BFGS: 7 16:34:12 -477.271781 0.390241 BFGS: 8 16:34:12 -477.351580 0.349489 BFGS: 9 16:34:12 -477.404855 0.241565 BFGS: 10 16:34:12 -477.447420 0.164402 BFGS: 11 16:34:12 -477.488367 0.201737 BFGS: 12 16:34:12 -477.523311 0.177708 BFGS: 13 16:34:12 -477.550203 0.143594 BFGS: 14 16:34:12 -477.573604 0.162059 BFGS: 15 16:34:12 -477.596976 0.134472 BFGS: 16 16:34:12 -477.616100 0.138256 BFGS: 17 16:34:12 -477.625846 0.088624 BFGS: 18 16:34:12 -477.629046 0.090087 BFGS: 19 16:34:13 -477.630371 0.090302 BFGS: 20 16:34:13 -477.631541 0.089817 BFGS: 21 16:34:13 -477.632945 0.088530 BFGS: 22 16:34:13 -477.634882 0.086119 BFGS: 23 16:34:13 -477.637733 0.082138 BFGS: 24 16:34:13 -477.641841 0.097046 BFGS: 25 16:34:13 -477.647079 0.097058 BFGS: 26 16:34:13 -477.652653 0.068189 BFGS: 27 16:34:13 -477.657712 0.083417 BFGS: 28 16:34:13 -477.662046 0.071644 BFGS: 29 16:34:13 -477.665795 0.071038 BFGS: 30 16:34:13 -477.669151 0.070911 BFGS: 31 16:34:13 -477.672457 0.071420 BFGS: 32 16:34:13 -477.676058 0.072630 BFGS: 33 16:34:13 -477.680001 0.074324 BFGS: 34 16:34:13 -477.683818 0.075962 BFGS: 35 16:34:13 -477.686873 0.076962 BFGS: 36 16:34:14 -477.689174 0.077334 BFGS: 37 16:34:14 -477.691249 0.077528 BFGS: 38 16:34:14 -477.693398 0.077900 BFGS: 39 16:34:14 -477.695469 0.078577 BFGS: 40 16:34:14 -477.697230 0.079388 BFGS: 41 16:34:14 -477.698694 0.080083 BFGS: 42 16:34:14 -477.700137 0.080574 BFGS: 43 16:34:14 -477.701912 0.080843 BFGS: 44 16:34:14 -477.704403 0.080784 BFGS: 45 16:34:14 -477.707624 0.080241 BFGS: 46 16:34:14 -477.710823 0.088034 BFGS: 47 16:34:14 -477.713855 0.080296 BFGS: 48 16:34:14 -477.716395 0.076375 BFGS: 49 16:34:14 -477.718571 0.074135 BFGS: 50 16:34:14 -477.723180 0.152310 BFGS: 51 16:34:14 -477.732566 0.427067 BFGS: 52 16:34:14 -477.836444 1.597922 BFGS: 53 16:34:15 -477.894538 1.509125 BFGS: 54 16:34:15 -478.013164 0.868169 BFGS: 55 16:34:15 -478.106300 0.657615 BFGS: 56 16:34:15 -478.173629 0.605469 BFGS: 57 16:34:15 -478.228976 0.566607 BFGS: 58 16:34:15 -478.279384 0.529660 BFGS: 59 16:34:15 -478.325721 0.495210 BFGS: 60 16:34:15 -478.368949 0.468300 BFGS: 61 16:34:15 -478.409070 0.440854 BFGS: 62 16:34:15 -478.446274 0.413161 BFGS: 63 16:34:15 -478.480509 0.384609 BFGS: 64 16:34:15 -478.511808 0.355378 BFGS: 65 16:34:15 -478.540125 0.325201 BFGS: 66 16:34:15 -478.565454 0.294136 BFGS: 67 16:34:15 -478.587756 0.262003 BFGS: 68 16:34:15 -478.607007 0.228747 BFGS: 69 16:34:16 -478.623172 0.194137 BFGS: 70 16:34:16 -478.636224 0.157909 BFGS: 71 16:34:16 -478.646140 0.119474 BFGS: 72 16:34:16 -478.652941 0.077624 BFGS: 73 16:34:16 -478.656620 0.037620 BFGS: 74 16:34:16 -478.658836 0.041614 BFGS: 75 16:34:16 -478.663855 0.039005 BFGS: 76 16:34:16 -478.665954 0.027397 BFGS: 77 16:34:16 -478.666469 0.025397 BFGS: 78 16:34:16 -478.666527 0.025792 BFGS: 79 16:34:16 -478.666571 0.025801 BFGS: 80 16:34:16 -478.666697 0.025364 BFGS: 81 16:34:16 -478.666951 0.023495 BFGS: 82 16:34:16 -478.667402 0.018981 BFGS: 83 16:34:16 -478.667902 0.016466 BFGS: 84 16:34:16 -478.668192 0.008592 BFGS: 85 16:34:16 -478.668278 0.006036 BFGS: 86 16:34:16 -478.668311 0.006044 BFGS: 87 16:34:16 -478.668341 0.005989 BFGS: 88 16:34:16 -478.668377 0.005632 BFGS: 89 16:34:16 -478.668422 0.005926 BFGS: 90 16:34:16 -478.668484 0.007015 BFGS: 91 16:34:16 -478.668553 0.007158 BFGS: 92 16:34:16 -478.668597 0.004073 BFGS: 93 16:34:16 -478.668610 0.001734 BFGS: 94 16:34:16 -478.668612 0.000714 BFGS: 95 16:34:16 -478.668612 0.000407 BFGS: 96 16:34:16 -478.668612 0.000176 BFGS: 97 16:34:16 -478.668612 0.000057 BFGS: 98 16:34:17 -478.668612 0.000024 BFGS: 99 16:34:17 -478.668612 0.000011 BFGS: 100 16:34:17 -478.668612 0.000003 BFGS: 101 16:34:17 -478.668612 0.000002 BFGS: 102 16:34:17 -478.668612 0.000001 BFGS: 103 16:34:17 -478.668612 0.000000 BFGS: 104 16:34:17 -478.668612 0.000000 BFGS: 105 16:34:17 -478.668612 0.000000 BFGS: 106 16:34:17 -478.668612 0.000000 BFGS: 107 16:34:17 -478.668612 0.000000 BFGS: 108 16:34:17 -478.668612 0.000000 BFGS: 109 16:34:17 -478.668612 0.000000 Minimization converged after 109 steps. Maximum force component: 6.151512594991007e-09 eV/Angstrom Maximum stress component: 5.085434473085446e-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'] basis = [[7.44542537e-33 0.00000000e+00 3.46667300e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.91208091e-01 9.47866898e-01] [0.00000000e+00 8.08791909e-01 9.47866898e-01] [3.08791909e-01 5.00000000e-01 4.47866898e-01] [6.91208091e-01 5.00000000e-01 4.47866898e-01] [5.00000000e-01 6.91208091e-01 5.52133102e-01] [5.00000000e-01 3.08791909e-01 5.52133102e-01] [1.91208091e-01 2.52713164e-32 5.21331021e-02] [8.08791909e-01 0.00000000e+00 5.21331021e-02] [5.75746557e-33 1.23198450e-01 8.56469537e-01] [4.07206233e-32 8.76801550e-01 8.56469537e-01] [3.76801550e-01 5.00000000e-01 3.56469537e-01] [6.23198450e-01 5.00000000e-01 3.56469537e-01] [5.00000000e-01 6.23198450e-01 6.43530463e-01] [5.00000000e-01 3.76801550e-01 6.43530463e-01] [1.23198450e-01 0.00000000e+00 1.43530463e-01] [8.76801550e-01 0.00000000e+00 1.43530463e-01] [0.00000000e+00 3.80393658e-01 5.24894237e-01] [0.00000000e+00 6.19606342e-01 5.24894237e-01] [1.19606342e-01 5.00000000e-01 2.48942368e-02] [8.80393658e-01 5.00000000e-01 2.48942368e-02] [5.00000000e-01 8.80393658e-01 9.75105763e-01] [5.00000000e-01 1.19606342e-01 9.75105763e-01] [3.80393658e-01 1.10694131e-32 4.75105763e-01] [6.19606342e-01 0.00000000e+00 4.75105763e-01] [6.83544798e-33 2.45016278e-01 6.04421186e-01] [9.73281644e-33 7.54983722e-01 6.04421186e-01] [2.54983722e-01 5.00000000e-01 1.04421186e-01] [7.45016278e-01 5.00000000e-01 1.04421186e-01] [5.00000000e-01 7.45016278e-01 8.95578814e-01] [5.00000000e-01 2.54983722e-01 8.95578814e-01] [2.45016278e-01 3.99728807e-33 3.95578814e-01] [7.54983722e-01 0.00000000e+00 3.95578814e-01] [2.45342396e-32 3.77717452e-01 6.83725152e-01] [0.00000000e+00 6.22282548e-01 6.83725152e-01] [1.22282548e-01 5.00000000e-01 1.83725152e-01] [8.77717452e-01 5.00000000e-01 1.83725152e-01] [5.00000000e-01 8.77717452e-01 8.16274848e-01] [5.00000000e-01 1.22282548e-01 8.16274848e-01] [3.77717452e-01 0.00000000e+00 3.16274848e-01] [6.22282548e-01 1.66041197e-32 3.16274848e-01] [1.82055443e-01 3.14018256e-01 4.71956374e-01] [8.17944557e-01 6.85981744e-01 4.71956374e-01] [1.85981744e-01 6.82055443e-01 9.71956374e-01] [8.14018256e-01 3.17944557e-01 9.71956374e-01] [3.17944557e-01 8.14018256e-01 2.80436262e-02] [6.82055443e-01 1.85981744e-01 2.80436262e-02] [3.14018256e-01 1.82055443e-01 5.28043626e-01] [6.85981744e-01 8.17944557e-01 5.28043626e-01] [3.17944557e-01 1.85981744e-01 2.80436262e-02] [6.82055443e-01 8.14018256e-01 2.80436262e-02] [3.14018256e-01 8.17944557e-01 5.28043626e-01] [6.85981744e-01 1.82055443e-01 5.28043626e-01] [1.82055443e-01 6.85981744e-01 4.71956374e-01] [8.17944557e-01 3.14018256e-01 4.71956374e-01] [1.85981744e-01 3.17944557e-01 9.71956374e-01] [8.14018256e-01 6.82055443e-01 9.71956374e-01] [2.01831300e-01 1.20530872e-01 6.08132909e-01] [7.98168700e-01 8.79469128e-01 6.08132909e-01] [3.79469128e-01 7.01831300e-01 1.08132909e-01] [6.20530872e-01 2.98168700e-01 1.08132909e-01] [2.98168700e-01 6.20530872e-01 8.91867091e-01] [7.01831300e-01 3.79469128e-01 8.91867091e-01] [1.20530872e-01 2.01831300e-01 3.91867091e-01] [8.79469128e-01 7.98168700e-01 3.91867091e-01] [2.98168700e-01 3.79469128e-01 8.91867091e-01] [7.01831300e-01 6.20530872e-01 8.91867091e-01] [1.20530872e-01 7.98168700e-01 3.91867091e-01] [8.79469128e-01 2.01831300e-01 3.91867091e-01] [2.01831300e-01 8.79469128e-01 6.08132909e-01] [7.98168700e-01 1.20530872e-01 6.08132909e-01] [3.79469128e-01 2.98168700e-01 1.08132909e-01] [6.20530872e-01 7.01831300e-01 1.08132909e-01] [3.28908773e-01 2.27171700e-01 6.77314588e-01] [6.71091227e-01 7.72828300e-01 6.77314588e-01] [2.72828300e-01 8.28908773e-01 1.77314588e-01] [7.27171700e-01 1.71091227e-01 1.77314588e-01] [1.71091227e-01 7.27171700e-01 8.22685412e-01] [8.28908773e-01 2.72828300e-01 8.22685412e-01] [2.27171700e-01 3.28908773e-01 3.22685412e-01] [7.72828300e-01 6.71091227e-01 3.22685412e-01] [1.71091227e-01 2.72828300e-01 8.22685412e-01] [8.28908773e-01 7.27171700e-01 8.22685412e-01] [2.27171700e-01 6.71091227e-01 3.22685412e-01] [7.72828300e-01 3.28908773e-01 3.22685412e-01] [3.28908773e-01 7.72828300e-01 6.77314588e-01] [6.71091227e-01 2.27171700e-01 6.77314588e-01] [2.72828300e-01 1.71091227e-01 1.77314588e-01] [7.27171700e-01 8.28908773e-01 1.77314588e-01] [2.02253405e-01 3.77058451e-01 7.34893933e-01] [7.97746595e-01 6.22941549e-01 7.34893933e-01] [1.22941549e-01 7.02253405e-01 2.34893933e-01] [8.77058451e-01 2.97746595e-01 2.34893933e-01] [2.97746595e-01 8.77058451e-01 7.65106067e-01] [7.02253405e-01 1.22941549e-01 7.65106067e-01] [3.77058451e-01 2.02253405e-01 2.65106067e-01] [6.22941549e-01 7.97746595e-01 2.65106067e-01] [2.97746595e-01 1.22941549e-01 7.65106067e-01] [7.02253405e-01 8.77058451e-01 7.65106067e-01] [3.77058451e-01 7.97746595e-01 2.65106067e-01] [6.22941549e-01 2.02253405e-01 2.65106067e-01] [2.02253405e-01 6.22941549e-01 7.34893933e-01] [7.97746595e-01 3.77058451e-01 7.34893933e-01] [1.22941549e-01 2.97746595e-01 2.34893933e-01] [8.77058451e-01 7.02253405e-01 2.34893933e-01]] cellpar = Cell([[10.02163021273013, 9.95598374621829e-38, -8.608564202449166e-39], [-1.1502576378475526e-36, 10.021630212730152, -8.9762659374182e-18], [-1.6654320635912303e-37, -2.1351636803891202e-17, 24.73736271372714]]) forces = [[ 6.53065032e-68 -2.47052259e-31 -5.48840766e-30] [-7.31345082e-68 4.94104518e-31 2.43929229e-30] [ 1.54406727e-46 -9.84443301e-10 -6.15151259e-09] [-7.15771507e-47 9.84443301e-10 -6.15151259e-09] [ 9.84443301e-10 5.31056240e-27 -6.15151259e-09] [-9.84443301e-10 5.31056240e-27 -6.15151259e-09] [ 7.15771507e-47 -9.84443301e-10 6.15151259e-09] [-1.54406727e-46 9.84443301e-10 6.15151259e-09] [-9.84443301e-10 -5.30809188e-27 6.15151259e-09] [ 9.84443301e-10 -5.31155061e-27 6.15151259e-09] [-4.94104518e-31 1.08316505e-09 4.56242487e-09] [-9.88209035e-31 -1.08316505e-09 4.56242487e-09] [-1.08316505e-09 -3.93699176e-27 4.56242487e-09] [ 1.08316505e-09 -3.93896818e-27 4.56242487e-09] [-9.36066493e-47 1.08316505e-09 -4.56242487e-09] [ 1.55039299e-46 -1.08316505e-09 -4.56242487e-09] [ 1.08316505e-09 3.93797997e-27 -4.56242487e-09] [-1.08316505e-09 3.93797997e-27 -4.56242487e-09] [-3.08815323e-32 1.81828218e-09 2.74920654e-10] [-8.02919841e-31 -1.81828218e-09 2.74920654e-10] [-1.81828218e-09 -2.36799014e-28 2.74920654e-10] [ 1.81828218e-09 -2.36799014e-28 2.74920654e-10] [ 9.88209035e-31 1.81828218e-09 -2.74920654e-10] [ 2.10548770e-46 -1.81828218e-09 -2.74920654e-10] [ 1.81828218e-09 2.36799014e-28 -2.74920654e-10] [-1.81828218e-09 2.36799014e-28 -2.74920654e-10] [ 4.94104518e-31 2.23466272e-09 1.87412803e-10] [ 4.94104518e-31 -2.23466272e-09 1.87412803e-10] [-2.23466272e-09 -1.62194537e-28 1.87412803e-10] [ 2.23466272e-09 -1.61453380e-28 1.87412803e-10] [-2.55227247e-46 2.23466272e-09 -1.87412803e-10] [ 2.57750744e-46 -2.23466272e-09 -1.87412803e-10] [ 2.23466272e-09 1.61638669e-28 -1.87412803e-10] [-2.23466272e-09 1.61638669e-28 -1.87412803e-10] [ 8.69271425e-47 -7.45783720e-10 -1.97246488e-10] [ 1.48231355e-30 7.45783720e-10 -1.97246488e-10] [ 7.45783720e-10 1.71160980e-28 -1.97246488e-10] [-7.45783720e-10 1.70311738e-28 -1.97246488e-10] [-4.94104518e-31 -7.45783720e-10 1.97246488e-10] [-8.69271425e-47 7.45783720e-10 1.97246488e-10] [-7.45783720e-10 -1.70249975e-28 1.97246488e-10] [ 7.45783720e-10 -1.71238184e-28 1.97246488e-10] [-2.58530278e-09 1.59764255e-09 -1.77653029e-09] [ 2.58530278e-09 -1.59764255e-09 -1.77653029e-09] [-1.59764255e-09 -2.58530278e-09 -1.77653029e-09] [ 1.59764255e-09 2.58530278e-09 -1.77653029e-09] [ 2.58530278e-09 1.59764255e-09 1.77653029e-09] [-2.58530278e-09 -1.59764255e-09 1.77653029e-09] [ 1.59764255e-09 -2.58530278e-09 1.77653029e-09] [-1.59764255e-09 2.58530278e-09 1.77653029e-09] [ 2.58530278e-09 -1.59764255e-09 1.77653029e-09] [-2.58530278e-09 1.59764255e-09 1.77653029e-09] [ 1.59764255e-09 2.58530278e-09 1.77653029e-09] [-1.59764255e-09 -2.58530278e-09 1.77653029e-09] [-2.58530278e-09 -1.59764255e-09 -1.77653029e-09] [ 2.58530278e-09 1.59764255e-09 -1.77653029e-09] [-1.59764255e-09 2.58530278e-09 -1.77653029e-09] [ 1.59764255e-09 -2.58530278e-09 -1.77653029e-09] [ 2.91939458e-09 -1.71880730e-09 3.82729683e-10] [-2.91939458e-09 1.71880730e-09 3.82729683e-10] [ 1.71880730e-09 2.91939458e-09 3.82729683e-10] [-1.71880730e-09 -2.91939458e-09 3.82729683e-10] [-2.91939458e-09 -1.71880730e-09 -3.82729683e-10] [ 2.91939458e-09 1.71880730e-09 -3.82729683e-10] [-1.71880730e-09 2.91939458e-09 -3.82729683e-10] [ 1.71880730e-09 -2.91939458e-09 -3.82729683e-10] [-2.91939458e-09 1.71880730e-09 -3.82729683e-10] [ 2.91939458e-09 -1.71880730e-09 -3.82729683e-10] [-1.71880730e-09 -2.91939458e-09 -3.82729683e-10] [ 1.71880730e-09 2.91939458e-09 -3.82729683e-10] [ 2.91939458e-09 1.71880730e-09 3.82729683e-10] [-2.91939458e-09 -1.71880730e-09 3.82729683e-10] [ 1.71880730e-09 -2.91939458e-09 3.82729683e-10] [-1.71880730e-09 2.91939458e-09 3.82729683e-10] [-3.09626446e-09 -3.14984215e-10 -1.04682215e-09] [ 3.09626446e-09 3.14984215e-10 -1.04682215e-09] [ 3.14984215e-10 -3.09626446e-09 -1.04682215e-09] [-3.14984215e-10 3.09626446e-09 -1.04682215e-09] [ 3.09626446e-09 -3.14984215e-10 1.04682215e-09] [-3.09626446e-09 3.14984215e-10 1.04682215e-09] [-3.14984215e-10 -3.09626446e-09 1.04682215e-09] [ 3.14984215e-10 3.09626446e-09 1.04682215e-09] [ 3.09626446e-09 3.14984215e-10 1.04682215e-09] [-3.09626446e-09 -3.14984215e-10 1.04682215e-09] [-3.14984215e-10 3.09626446e-09 1.04682215e-09] [ 3.14984215e-10 -3.09626446e-09 1.04682215e-09] [-3.09626446e-09 3.14984215e-10 -1.04682215e-09] [ 3.09626446e-09 -3.14984215e-10 -1.04682215e-09] [ 3.14984215e-10 3.09626446e-09 -1.04682215e-09] [-3.14984215e-10 -3.09626446e-09 -1.04682215e-09] [ 1.42775528e-09 -1.46667057e-09 -1.45328680e-09] [-1.42775528e-09 1.46667057e-09 -1.45328680e-09] [ 1.46667057e-09 1.42775528e-09 -1.45328680e-09] [-1.46667057e-09 -1.42775528e-09 -1.45328680e-09] [-1.42775528e-09 -1.46667057e-09 1.45328680e-09] [ 1.42775528e-09 1.46667057e-09 1.45328680e-09] [-1.46667057e-09 1.42775528e-09 1.45328680e-09] [ 1.46667057e-09 -1.42775528e-09 1.45328680e-09] [-1.42775528e-09 1.46667057e-09 1.45328680e-09] [ 1.42775528e-09 -1.46667057e-09 1.45328680e-09] [-1.46667057e-09 -1.42775528e-09 1.45328680e-09] [ 1.46667057e-09 1.42775528e-09 1.45328680e-09] [ 1.42775528e-09 1.46667057e-09 -1.45328680e-09] [-1.42775528e-09 -1.46667057e-09 -1.45328680e-09] [ 1.46667057e-09 -1.42775528e-09 -1.45328680e-09] [-1.46667057e-09 1.42775528e-09 -1.45328680e-09]] stress = [ 4.98603254e-12 4.98603254e-12 5.08543447e-11 2.18518743e-26 -1.59103109e-33 -7.00977403e-49] energy per atom = -4.515741624030471 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0