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 17:24:32 -473.796219 2.4948 BFGS: 1 17:24:32 -475.255269 1.4196 BFGS: 2 17:24:33 -476.425667 0.5505 BFGS: 3 17:24:33 -476.700716 0.6430 BFGS: 4 17:24:34 -476.947738 0.5217 BFGS: 5 17:24:34 -477.088422 0.3010 BFGS: 6 17:24:34 -477.190133 0.3327 BFGS: 7 17:24:34 -477.271781 0.3902 BFGS: 8 17:24:35 -477.351580 0.3495 BFGS: 9 17:24:35 -477.404855 0.2416 BFGS: 10 17:24:36 -477.447420 0.1644 BFGS: 11 17:24:37 -477.488367 0.2017 BFGS: 12 17:24:37 -477.523311 0.1777 BFGS: 13 17:24:38 -477.550203 0.1436 BFGS: 14 17:24:38 -477.573604 0.1621 BFGS: 15 17:24:38 -477.596976 0.1345 BFGS: 16 17:24:38 -477.616100 0.1383 BFGS: 17 17:24:38 -477.625846 0.0886 BFGS: 18 17:24:39 -477.629046 0.0901 BFGS: 19 17:24:39 -477.630371 0.0903 BFGS: 20 17:24:39 -477.631541 0.0898 BFGS: 21 17:24:39 -477.632945 0.0885 BFGS: 22 17:24:39 -477.634882 0.0861 BFGS: 23 17:24:40 -477.637733 0.0821 BFGS: 24 17:24:40 -477.641841 0.0970 BFGS: 25 17:24:40 -477.647079 0.0971 BFGS: 26 17:24:40 -477.652653 0.0682 BFGS: 27 17:24:40 -477.657712 0.0834 BFGS: 28 17:24:41 -477.662046 0.0716 BFGS: 29 17:24:41 -477.665795 0.0710 BFGS: 30 17:24:41 -477.669151 0.0709 BFGS: 31 17:24:41 -477.672457 0.0714 BFGS: 32 17:24:41 -477.676058 0.0726 BFGS: 33 17:24:42 -477.680001 0.0743 BFGS: 34 17:24:42 -477.683818 0.0760 BFGS: 35 17:24:42 -477.686873 0.0770 BFGS: 36 17:24:42 -477.689174 0.0773 BFGS: 37 17:24:42 -477.691249 0.0775 BFGS: 38 17:24:43 -477.693398 0.0779 BFGS: 39 17:24:43 -477.695469 0.0786 BFGS: 40 17:24:43 -477.697230 0.0794 BFGS: 41 17:24:43 -477.698694 0.0801 BFGS: 42 17:24:44 -477.700137 0.0806 BFGS: 43 17:24:44 -477.701912 0.0808 BFGS: 44 17:24:44 -477.704403 0.0808 BFGS: 45 17:24:45 -477.707624 0.0802 BFGS: 46 17:24:45 -477.710823 0.0880 BFGS: 47 17:24:45 -477.713855 0.0803 BFGS: 48 17:24:45 -477.716395 0.0764 BFGS: 49 17:24:45 -477.718571 0.0741 BFGS: 50 17:24:46 -477.723180 0.1523 BFGS: 51 17:24:46 -477.732566 0.4271 BFGS: 52 17:24:46 -477.836443 1.5979 BFGS: 53 17:24:46 -477.894537 1.5091 BFGS: 54 17:24:47 -478.013165 0.8682 BFGS: 55 17:24:47 -478.106302 0.6576 BFGS: 56 17:24:47 -478.173631 0.6055 BFGS: 57 17:24:48 -478.228978 0.5666 BFGS: 58 17:24:48 -478.279386 0.5297 BFGS: 59 17:24:48 -478.325723 0.4952 BFGS: 60 17:24:49 -478.368952 0.4683 BFGS: 61 17:24:49 -478.409072 0.4408 BFGS: 62 17:24:49 -478.446277 0.4132 BFGS: 63 17:24:49 -478.480512 0.3846 BFGS: 64 17:24:50 -478.511810 0.3554 BFGS: 65 17:24:50 -478.540128 0.3252 BFGS: 66 17:24:50 -478.565456 0.2941 BFGS: 67 17:24:50 -478.587758 0.2620 BFGS: 68 17:24:51 -478.607009 0.2287 BFGS: 69 17:24:51 -478.623174 0.1941 BFGS: 70 17:24:51 -478.636226 0.1579 BFGS: 71 17:24:51 -478.646141 0.1195 BFGS: 72 17:24:52 -478.652942 0.0776 BFGS: 73 17:24:52 -478.656620 0.0376 BFGS: 74 17:24:52 -478.658836 0.0416 BFGS: 75 17:24:52 -478.663855 0.0390 BFGS: 76 17:24:53 -478.665954 0.0274 BFGS: 77 17:24:53 -478.666468 0.0254 BFGS: 78 17:24:54 -478.666526 0.0258 BFGS: 79 17:24:54 -478.666571 0.0258 BFGS: 80 17:24:54 -478.666697 0.0254 BFGS: 81 17:24:54 -478.666951 0.0235 BFGS: 82 17:24:55 -478.667402 0.0190 BFGS: 83 17:24:55 -478.667902 0.0165 BFGS: 84 17:24:55 -478.668192 0.0086 BFGS: 85 17:24:56 -478.668278 0.0060 BFGS: 86 17:24:56 -478.668311 0.0060 BFGS: 87 17:24:56 -478.668341 0.0060 BFGS: 88 17:24:56 -478.668377 0.0056 BFGS: 89 17:24:57 -478.668422 0.0059 BFGS: 90 17:24:57 -478.668484 0.0070 BFGS: 91 17:24:57 -478.668553 0.0072 BFGS: 92 17:24:57 -478.668597 0.0041 BFGS: 93 17:24:58 -478.668610 0.0017 BFGS: 94 17:24:58 -478.668612 0.0007 BFGS: 95 17:24:58 -478.668612 0.0004 BFGS: 96 17:24:58 -478.668612 0.0002 BFGS: 97 17:24:59 -478.668612 0.0001 BFGS: 98 17:24:59 -478.668612 0.0000 BFGS: 99 17:24:59 -478.668612 0.0000 BFGS: 100 17:24:59 -478.668612 0.0000 BFGS: 101 17:25:00 -478.668612 0.0000 BFGS: 102 17:25:00 -478.668612 0.0000 BFGS: 103 17:25:01 -478.668612 0.0000 BFGS: 104 17:25:01 -478.668612 0.0000 BFGS: 105 17:25:01 -478.668612 0.0000 BFGS: 106 17:25:01 -478.668612 0.0000 BFGS: 107 17:25:02 -478.668612 0.0000 BFGS: 108 17:25:02 -478.668612 0.0000 BFGS: 109 17:25:02 -478.668612 0.0000 Minimization converged after 109 steps. Maximum force component: 6.151096545634583e-09 eV/Angstrom Maximum stress component: 5.084856831218708e-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 = [[4.41346149e-33 0.00000000e+00 4.61777068e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.43432027e-32 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 1.15306386e-34 5.21331021e-02] [8.08791909e-01 0.00000000e+00 5.21331021e-02] [1.13731484e-32 1.23198450e-01 8.56469537e-01] [6.21372801e-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] [2.10040733e-32 3.80393658e-01 5.24894237e-01] [2.28106519e-33 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 0.00000000e+00 4.75105763e-01] [6.19606342e-01 0.00000000e+00 4.75105763e-01] [0.00000000e+00 2.45016278e-01 6.04421186e-01] [6.39997885e-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 1.32217990e-32 3.95578814e-01] [7.54983722e-01 0.00000000e+00 3.95578814e-01] [1.45772347e-32 3.77717452e-01 6.83725152e-01] [1.21708651e-34 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 4.84286823e-33 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([[10.021630212730138, 1.4019977229575549e-36, -6.9815907502569e-38], [5.0885383807776934e-37, 10.021630212730138, -7.786262718902722e-18], [-1.3348260177356299e-36, -1.8304228111739568e-17, 24.73736271372705]]) forces = [[-2.46795014e-68 -3.38425546e-49 4.57367305e-31] [-4.63222985e-32 4.94104518e-31 -2.43929229e-30] [ 2.81931743e-46 -9.84349872e-10 -6.15109655e-09] [ 3.81893565e-46 9.84349872e-10 -6.15109655e-09] [ 9.84349872e-10 4.55071712e-27 -6.15109655e-09] [-9.84349872e-10 4.55170533e-27 -6.15109655e-09] [-3.81893565e-46 -9.84349872e-10 6.15109655e-09] [-2.81931743e-46 9.84349872e-10 6.15109655e-09] [-9.84349872e-10 -4.55145828e-27 6.15109655e-09] [ 9.84349872e-10 -4.55244649e-27 6.15109655e-09] [-2.47052259e-31 1.08315636e-09 4.56210238e-09] [ 4.94104518e-31 -1.08315636e-09 4.56210238e-09] [-1.08315636e-09 -3.37575559e-27 4.56210238e-09] [ 1.08315636e-09 -3.37544678e-27 4.56210238e-09] [ 4.94104518e-31 1.08315636e-09 -4.56210238e-09] [-2.47052259e-31 -1.08315636e-09 -4.56210238e-09] [ 1.08315636e-09 3.37470562e-27 -4.56210238e-09] [-1.08315636e-09 3.37519973e-27 -4.56210238e-09] [-9.88209035e-31 1.81806914e-09 2.74912921e-10] [-1.07147748e-46 -1.81806914e-09 2.74912921e-10] [-1.81806914e-09 -2.03852119e-28 2.74912921e-10] [ 1.81806914e-09 -2.03790355e-28 2.74912921e-10] [ 1.48231355e-30 1.81806914e-09 -2.74912921e-10] [-4.94104518e-31 -1.81806914e-09 -2.74912921e-10] [ 1.81806914e-09 2.03419777e-28 -2.74912921e-10] [-1.81806914e-09 2.03419777e-28 -2.74912921e-10] [-1.97641807e-30 2.23452024e-09 1.87388012e-10] [-1.23570447e-46 -2.23452024e-09 1.87388012e-10] [-2.23452024e-09 -1.36679952e-28 1.87388012e-10] [ 2.23452024e-09 -1.39150474e-28 1.87388012e-10] [ 4.94104518e-31 2.23452024e-09 -1.87388012e-10] [ 7.41156776e-31 -2.23452024e-09 -1.87388012e-10] [ 2.23452024e-09 1.37668161e-28 -1.87388012e-10] [-2.23452024e-09 1.40632788e-28 -1.87388012e-10] [-2.72209803e-47 -7.45746100e-10 -1.97270358e-10] [-1.23526129e-31 7.45746100e-10 -1.97270358e-10] [ 7.45746100e-10 1.46215791e-28 -1.97270358e-10] [-7.45746100e-10 1.46462843e-28 -1.97270358e-10] [-4.85103643e-47 -7.45746100e-10 1.97270358e-10] [ 9.88209035e-31 7.45746100e-10 1.97270358e-10] [-7.45746100e-10 -1.45474634e-28 1.97270358e-10] [ 7.45746100e-10 -1.45968739e-28 1.97270358e-10] [-2.58506283e-09 1.59747978e-09 -1.77625285e-09] [ 2.58506283e-09 -1.59747978e-09 -1.77625285e-09] [-1.59747978e-09 -2.58506283e-09 -1.77625285e-09] [ 1.59747978e-09 2.58506283e-09 -1.77625285e-09] [ 2.58506283e-09 1.59747978e-09 1.77625285e-09] [-2.58506283e-09 -1.59747978e-09 1.77625285e-09] [ 1.59747978e-09 -2.58506283e-09 1.77625285e-09] [-1.59747978e-09 2.58506283e-09 1.77625285e-09] [ 2.58506283e-09 -1.59747978e-09 1.77625285e-09] [-2.58506283e-09 1.59747978e-09 1.77625285e-09] [ 1.59747978e-09 2.58506283e-09 1.77625285e-09] [-1.59747978e-09 -2.58506283e-09 1.77625285e-09] [-2.58506283e-09 -1.59747978e-09 -1.77625285e-09] [ 2.58506283e-09 1.59747978e-09 -1.77625285e-09] [-1.59747978e-09 2.58506283e-09 -1.77625285e-09] [ 1.59747978e-09 -2.58506283e-09 -1.77625285e-09] [ 2.91917231e-09 -1.71864675e-09 3.82773624e-10] [-2.91917231e-09 1.71864675e-09 3.82773624e-10] [ 1.71864675e-09 2.91917231e-09 3.82773624e-10] [-1.71864675e-09 -2.91917231e-09 3.82773624e-10] [-2.91917231e-09 -1.71864675e-09 -3.82773624e-10] [ 2.91917231e-09 1.71864675e-09 -3.82773624e-10] [-1.71864675e-09 2.91917231e-09 -3.82773624e-10] [ 1.71864675e-09 -2.91917231e-09 -3.82773624e-10] [-2.91917231e-09 1.71864675e-09 -3.82773624e-10] [ 2.91917231e-09 -1.71864675e-09 -3.82773624e-10] [-1.71864675e-09 -2.91917231e-09 -3.82773624e-10] [ 1.71864675e-09 2.91917231e-09 -3.82773624e-10] [ 2.91917231e-09 1.71864675e-09 3.82773624e-10] [-2.91917231e-09 -1.71864675e-09 3.82773624e-10] [ 1.71864675e-09 -2.91917231e-09 3.82773624e-10] [-1.71864675e-09 2.91917231e-09 3.82773624e-10] [-3.09598771e-09 -3.14985127e-10 -1.04680151e-09] [ 3.09598771e-09 3.14985127e-10 -1.04680151e-09] [ 3.14985127e-10 -3.09598771e-09 -1.04680151e-09] [-3.14985127e-10 3.09598771e-09 -1.04680151e-09] [ 3.09598771e-09 -3.14985127e-10 1.04680151e-09] [-3.09598771e-09 3.14985127e-10 1.04680151e-09] [-3.14985127e-10 -3.09598771e-09 1.04680151e-09] [ 3.14985127e-10 3.09598771e-09 1.04680151e-09] [ 3.09598771e-09 3.14985127e-10 1.04680151e-09] [-3.09598771e-09 -3.14985127e-10 1.04680151e-09] [-3.14985127e-10 3.09598771e-09 1.04680151e-09] [ 3.14985127e-10 -3.09598771e-09 1.04680151e-09] [-3.09598771e-09 3.14985127e-10 -1.04680151e-09] [ 3.09598771e-09 -3.14985127e-10 -1.04680151e-09] [ 3.14985127e-10 3.09598771e-09 -1.04680151e-09] [-3.14985127e-10 -3.09598771e-09 -1.04680151e-09] [ 1.42759150e-09 -1.46646282e-09 -1.45318521e-09] [-1.42759150e-09 1.46646282e-09 -1.45318521e-09] [ 1.46646282e-09 1.42759150e-09 -1.45318521e-09] [-1.46646282e-09 -1.42759150e-09 -1.45318521e-09] [-1.42759150e-09 -1.46646282e-09 1.45318521e-09] [ 1.42759150e-09 1.46646282e-09 1.45318521e-09] [-1.46646282e-09 1.42759150e-09 1.45318521e-09] [ 1.46646282e-09 -1.42759150e-09 1.45318521e-09] [-1.42759150e-09 1.46646282e-09 1.45318521e-09] [ 1.42759150e-09 -1.46646282e-09 1.45318521e-09] [-1.46646282e-09 -1.42759150e-09 1.45318521e-09] [ 1.46646282e-09 1.42759150e-09 1.45318521e-09] [ 1.42759150e-09 1.46646282e-09 -1.45318521e-09] [-1.42759150e-09 -1.46646282e-09 -1.45318521e-09] [ 1.46646282e-09 -1.42759150e-09 -1.45318521e-09] [-1.46646282e-09 1.42759150e-09 -1.45318521e-09]] stress = [ 4.98344328e-12 4.98344328e-12 5.08485683e-11 -4.18047058e-26 6.36412438e-33 -5.23221000e-48] energy per atom = -4.515741624030473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0