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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:35:31 -473.796219 2.494849 BFGS: 1 16:35:31 -475.255269 1.419647 BFGS: 2 16:35:32 -476.425667 0.550468 BFGS: 3 16:35:32 -476.700716 0.642954 BFGS: 4 16:35:32 -476.947738 0.521668 BFGS: 5 16:35:32 -477.088422 0.301036 BFGS: 6 16:35:33 -477.190133 0.332693 BFGS: 7 16:35:33 -477.271781 0.390241 BFGS: 8 16:35:33 -477.351580 0.349489 BFGS: 9 16:35:33 -477.404855 0.241565 BFGS: 10 16:35:33 -477.447420 0.164402 BFGS: 11 16:35:34 -477.488367 0.201737 BFGS: 12 16:35:34 -477.523311 0.177708 BFGS: 13 16:35:34 -477.550203 0.143594 BFGS: 14 16:35:34 -477.573604 0.162059 BFGS: 15 16:35:34 -477.596976 0.134472 BFGS: 16 16:35:34 -477.616100 0.138256 BFGS: 17 16:35:34 -477.625846 0.088624 BFGS: 18 16:35:34 -477.629046 0.090087 BFGS: 19 16:35:35 -477.630371 0.090302 BFGS: 20 16:35:35 -477.631541 0.089817 BFGS: 21 16:35:35 -477.632945 0.088530 BFGS: 22 16:35:35 -477.634882 0.086119 BFGS: 23 16:35:35 -477.637733 0.082138 BFGS: 24 16:35:36 -477.641841 0.097046 BFGS: 25 16:35:36 -477.647079 0.097058 BFGS: 26 16:35:36 -477.652653 0.068189 BFGS: 27 16:35:36 -477.657712 0.083417 BFGS: 28 16:35:36 -477.662046 0.071644 BFGS: 29 16:35:36 -477.665795 0.071038 BFGS: 30 16:35:36 -477.669151 0.070911 BFGS: 31 16:35:37 -477.672457 0.071420 BFGS: 32 16:35:37 -477.676058 0.072630 BFGS: 33 16:35:37 -477.680001 0.074324 BFGS: 34 16:35:37 -477.683818 0.075962 BFGS: 35 16:35:37 -477.686873 0.076962 BFGS: 36 16:35:37 -477.689174 0.077334 BFGS: 37 16:35:38 -477.691249 0.077528 BFGS: 38 16:35:38 -477.693398 0.077900 BFGS: 39 16:35:38 -477.695469 0.078577 BFGS: 40 16:35:38 -477.697230 0.079388 BFGS: 41 16:35:38 -477.698694 0.080083 BFGS: 42 16:35:38 -477.700137 0.080574 BFGS: 43 16:35:38 -477.701912 0.080843 BFGS: 44 16:35:38 -477.704403 0.080784 BFGS: 45 16:35:39 -477.707624 0.080241 BFGS: 46 16:35:39 -477.710823 0.088034 BFGS: 47 16:35:39 -477.713855 0.080296 BFGS: 48 16:35:39 -477.716395 0.076375 BFGS: 49 16:35:39 -477.718571 0.074135 BFGS: 50 16:35:39 -477.723180 0.152311 BFGS: 51 16:35:39 -477.732566 0.427072 BFGS: 52 16:35:40 -477.836443 1.597918 BFGS: 53 16:35:40 -477.894537 1.509130 BFGS: 54 16:35:40 -478.013165 0.868163 BFGS: 55 16:35:40 -478.106302 0.657606 BFGS: 56 16:35:40 -478.173631 0.605464 BFGS: 57 16:35:40 -478.228978 0.566602 BFGS: 58 16:35:41 -478.279386 0.529655 BFGS: 59 16:35:41 -478.325723 0.495202 BFGS: 60 16:35:41 -478.368952 0.468293 BFGS: 61 16:35:41 -478.409072 0.440846 BFGS: 62 16:35:41 -478.446277 0.413154 BFGS: 63 16:35:41 -478.480512 0.384603 BFGS: 64 16:35:41 -478.511810 0.355372 BFGS: 65 16:35:41 -478.540128 0.325195 BFGS: 66 16:35:42 -478.565456 0.294130 BFGS: 67 16:35:42 -478.587758 0.261997 BFGS: 68 16:35:42 -478.607009 0.228742 BFGS: 69 16:35:42 -478.623174 0.194131 BFGS: 70 16:35:42 -478.636226 0.157903 BFGS: 71 16:35:42 -478.646141 0.119469 BFGS: 72 16:35:42 -478.652942 0.077618 BFGS: 73 16:35:42 -478.656620 0.037618 BFGS: 74 16:35:43 -478.658836 0.041614 BFGS: 75 16:35:43 -478.663855 0.039004 BFGS: 76 16:35:43 -478.665954 0.027397 BFGS: 77 16:35:43 -478.666468 0.025398 BFGS: 78 16:35:43 -478.666526 0.025793 BFGS: 79 16:35:43 -478.666571 0.025802 BFGS: 80 16:35:43 -478.666697 0.025365 BFGS: 81 16:35:43 -478.666951 0.023496 BFGS: 82 16:35:43 -478.667402 0.018981 BFGS: 83 16:35:44 -478.667902 0.016466 BFGS: 84 16:35:44 -478.668192 0.008592 BFGS: 85 16:35:44 -478.668278 0.006036 BFGS: 86 16:35:44 -478.668311 0.006044 BFGS: 87 16:35:44 -478.668341 0.005989 BFGS: 88 16:35:44 -478.668377 0.005632 BFGS: 89 16:35:44 -478.668422 0.005927 BFGS: 90 16:35:44 -478.668484 0.007015 BFGS: 91 16:35:45 -478.668553 0.007158 BFGS: 92 16:35:45 -478.668597 0.004073 BFGS: 93 16:35:45 -478.668610 0.001734 BFGS: 94 16:35:45 -478.668612 0.000714 BFGS: 95 16:35:45 -478.668612 0.000407 BFGS: 96 16:35:45 -478.668612 0.000176 BFGS: 97 16:35:46 -478.668612 0.000057 BFGS: 98 16:35:46 -478.668612 0.000024 BFGS: 99 16:35:46 -478.668612 0.000011 BFGS: 100 16:35:46 -478.668612 0.000003 BFGS: 101 16:35:46 -478.668612 0.000002 BFGS: 102 16:35:47 -478.668612 0.000001 BFGS: 103 16:35:47 -478.668612 0.000000 BFGS: 104 16:35:47 -478.668612 0.000000 BFGS: 105 16:35:47 -478.668612 0.000000 BFGS: 106 16:35:47 -478.668612 0.000000 BFGS: 107 16:35:48 -478.668612 0.000000 BFGS: 108 16:35:48 -478.668612 0.000000 BFGS: 109 16:35:48 -478.668612 0.000000 Minimization converged after 109 steps. Maximum force component: 6.151072679417418e-09 eV/Angstrom Maximum stress component: 5.084810362447332e-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 = [[2.21119088e-33 1.31827695e-33 1.23224309e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.01368996e-32 1.91208091e-01 9.47866898e-01] [4.94328617e-33 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 7.34597771e-33 5.21331021e-02] [8.08791909e-01 0.00000000e+00 5.21331021e-02] [1.94212617e-32 1.23198450e-01 8.56469537e-01] [8.02147012e-33 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 7.45647966e-33 4.75105763e-01] [6.19606342e-01 0.00000000e+00 4.75105763e-01] [1.29738057e-32 2.45016278e-01 6.04421186e-01] [0.00000000e+00 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 9.99322016e-34 3.95578814e-01] [7.54983722e-01 4.03572353e-33 3.95578814e-01] [1.06265035e-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 6.41872218e-33 3.16274848e-01] [6.22282548e-01 0.00000000e+00 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([[10.02163021273014, -7.872300029016986e-37, -2.1413027084513353e-36], [3.620510839778899e-36, 10.021630212730138, -2.671452441611274e-18], [-4.252198087051564e-35, -5.942770552367099e-18, 24.737362713727038]]) forces = [[-4.94104518e-31 -2.93001210e-49 1.21964615e-30] [-4.94104518e-31 -2.93001210e-49 1.21964615e-30] [-7.41156776e-31 -9.84336667e-10 -6.15107268e-09] [ 2.47052259e-31 9.84336667e-10 -6.15107268e-09] [ 9.84336667e-10 1.47646525e-27 -6.15107268e-09] [-9.84336667e-10 1.47671230e-27 -6.15107268e-09] [-1.09289206e-44 -9.84336667e-10 6.15107268e-09] [-4.94104518e-31 9.84336667e-10 6.15107268e-09] [-9.84336667e-10 -1.47868872e-27 6.15107268e-09] [ 9.84336667e-10 -1.47671230e-27 6.15107268e-09] [ 2.47052259e-31 1.08314477e-09 4.56209823e-09] [ 6.17630647e-31 -1.08314477e-09 4.56209823e-09] [-1.08314477e-09 -1.09597387e-27 4.56209823e-09] [ 1.08314477e-09 -1.09597387e-27 4.56209823e-09] [-6.17630647e-31 1.08314477e-09 -4.56209823e-09] [ 9.26445970e-31 -1.08314477e-09 -4.56209823e-09] [ 1.08314477e-09 1.09696207e-27 -4.56209823e-09] [-1.08314477e-09 1.09498566e-27 -4.56209823e-09] [ 9.88209035e-31 1.81808613e-09 2.74935475e-10] [-2.47052259e-31 -1.81808613e-09 2.74935475e-10] [-1.81808613e-09 -6.60490153e-29 2.74935475e-10] [ 1.81808613e-09 -6.55549107e-29 2.74935475e-10] [-1.85289194e-31 1.81808613e-09 -2.74935475e-10] [-1.23526129e-31 -1.81808613e-09 -2.74935475e-10] [ 1.81808613e-09 6.62960675e-29 -2.74935475e-10] [-1.81808613e-09 6.62960675e-29 -2.74935475e-10] [-4.94104518e-31 2.23450352e-09 1.87356078e-10] [ 1.48231355e-30 -2.23450352e-09 1.87356078e-10] [-2.23450352e-09 -4.30329953e-29 1.87356078e-10] [ 2.23450352e-09 -4.30329953e-29 1.87356078e-10] [-9.88209035e-31 2.23450352e-09 -1.87356078e-10] [-9.88209035e-31 -2.23450352e-09 -1.87356078e-10] [ 2.23450352e-09 4.20447863e-29 -1.87356078e-10] [-2.23450352e-09 4.20447863e-29 -1.87356078e-10] [-9.88209035e-31 -7.45726445e-10 -1.97239736e-10] [-9.88209035e-31 7.45726445e-10 -1.97239736e-10] [ 7.45726445e-10 4.73838100e-29 -1.97239736e-10] [-7.45726445e-10 4.73838100e-29 -1.97239736e-10] [-6.08451114e-46 -7.45726445e-10 1.97239736e-10] [-1.97641807e-30 7.45726445e-10 1.97239736e-10] [-7.45726445e-10 -4.88661235e-29 1.97239736e-10] [ 7.45726445e-10 -4.59014964e-29 1.97239736e-10] [-2.58507253e-09 1.59752121e-09 -1.77630149e-09] [ 2.58507253e-09 -1.59752121e-09 -1.77630149e-09] [-1.59752121e-09 -2.58507253e-09 -1.77630149e-09] [ 1.59752121e-09 2.58507253e-09 -1.77630149e-09] [ 2.58507253e-09 1.59752121e-09 1.77630149e-09] [-2.58507253e-09 -1.59752121e-09 1.77630149e-09] [ 1.59752121e-09 -2.58507253e-09 1.77630149e-09] [-1.59752121e-09 2.58507253e-09 1.77630149e-09] [ 2.58507253e-09 -1.59752121e-09 1.77630149e-09] [-2.58507253e-09 1.59752121e-09 1.77630149e-09] [ 1.59752121e-09 2.58507253e-09 1.77630149e-09] [-1.59752121e-09 -2.58507253e-09 1.77630149e-09] [-2.58507253e-09 -1.59752121e-09 -1.77630149e-09] [ 2.58507253e-09 1.59752121e-09 -1.77630149e-09] [-1.59752121e-09 2.58507253e-09 -1.77630149e-09] [ 1.59752121e-09 -2.58507253e-09 -1.77630149e-09] [ 2.91917224e-09 -1.71869032e-09 3.82782353e-10] [-2.91917224e-09 1.71869032e-09 3.82782353e-10] [ 1.71869032e-09 2.91917224e-09 3.82782353e-10] [-1.71869032e-09 -2.91917224e-09 3.82782353e-10] [-2.91917224e-09 -1.71869032e-09 -3.82782353e-10] [ 2.91917224e-09 1.71869032e-09 -3.82782353e-10] [-1.71869032e-09 2.91917224e-09 -3.82782353e-10] [ 1.71869032e-09 -2.91917224e-09 -3.82782353e-10] [-2.91917224e-09 1.71869032e-09 -3.82782353e-10] [ 2.91917224e-09 -1.71869032e-09 -3.82782353e-10] [-1.71869032e-09 -2.91917224e-09 -3.82782353e-10] [ 1.71869032e-09 2.91917224e-09 -3.82782353e-10] [ 2.91917224e-09 1.71869032e-09 3.82782353e-10] [-2.91917224e-09 -1.71869032e-09 3.82782353e-10] [ 1.71869032e-09 -2.91917224e-09 3.82782353e-10] [-1.71869032e-09 2.91917224e-09 3.82782353e-10] [-3.09600049e-09 -3.14992359e-10 -1.04680334e-09] [ 3.09600049e-09 3.14992359e-10 -1.04680334e-09] [ 3.14992359e-10 -3.09600049e-09 -1.04680334e-09] [-3.14992359e-10 3.09600049e-09 -1.04680334e-09] [ 3.09600049e-09 -3.14992359e-10 1.04680334e-09] [-3.09600049e-09 3.14992359e-10 1.04680334e-09] [-3.14992359e-10 -3.09600049e-09 1.04680334e-09] [ 3.14992359e-10 3.09600049e-09 1.04680334e-09] [ 3.09600049e-09 3.14992359e-10 1.04680334e-09] [-3.09600049e-09 -3.14992359e-10 1.04680334e-09] [-3.14992359e-10 3.09600049e-09 1.04680334e-09] [ 3.14992359e-10 -3.09600049e-09 1.04680334e-09] [-3.09600049e-09 3.14992359e-10 -1.04680334e-09] [ 3.09600049e-09 -3.14992359e-10 -1.04680334e-09] [ 3.14992359e-10 3.09600049e-09 -1.04680334e-09] [-3.14992359e-10 -3.09600049e-09 -1.04680334e-09] [ 1.42759797e-09 -1.46650746e-09 -1.45317560e-09] [-1.42759797e-09 1.46650746e-09 -1.45317560e-09] [ 1.46650746e-09 1.42759797e-09 -1.45317560e-09] [-1.46650746e-09 -1.42759797e-09 -1.45317560e-09] [-1.42759797e-09 -1.46650746e-09 1.45317560e-09] [ 1.42759797e-09 1.46650746e-09 1.45317560e-09] [-1.46650746e-09 1.42759797e-09 1.45317560e-09] [ 1.46650746e-09 -1.42759797e-09 1.45317560e-09] [-1.42759797e-09 1.46650746e-09 1.45317560e-09] [ 1.42759797e-09 -1.46650746e-09 1.45317560e-09] [-1.46650746e-09 -1.42759797e-09 1.45317560e-09] [ 1.46650746e-09 1.42759797e-09 1.45317560e-09] [ 1.42759797e-09 1.46650746e-09 -1.45317560e-09] [-1.42759797e-09 -1.46650746e-09 -1.45317560e-09] [ 1.46650746e-09 -1.42759797e-09 -1.45317560e-09] [-1.46650746e-09 1.42759797e-09 -1.45317560e-09]] stress = [4.98355806e-12 4.98355806e-12 5.08481036e-11 5.80818776e-26 3.18206219e-33 3.67594461e-48] energy per atom = -4.51574162403047 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0