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 05:14:25 -473.796219 2.494849 BFGS: 1 05:14:26 -475.255269 1.419647 BFGS: 2 05:14:27 -476.425667 0.550468 BFGS: 3 05:14:27 -476.700716 0.642954 BFGS: 4 05:14:28 -476.947738 0.521668 BFGS: 5 05:14:29 -477.088422 0.301036 BFGS: 6 05:14:30 -477.190133 0.332693 BFGS: 7 05:14:31 -477.271781 0.390241 BFGS: 8 05:14:32 -477.351580 0.349489 BFGS: 9 05:14:33 -477.404855 0.241565 BFGS: 10 05:14:34 -477.447420 0.164402 BFGS: 11 05:14:35 -477.488367 0.201737 BFGS: 12 05:14:36 -477.523311 0.177708 BFGS: 13 05:14:37 -477.550203 0.143594 BFGS: 14 05:14:38 -477.573604 0.162059 BFGS: 15 05:14:39 -477.596976 0.134472 BFGS: 16 05:14:40 -477.616100 0.138256 BFGS: 17 05:14:41 -477.625846 0.088624 BFGS: 18 05:14:42 -477.629046 0.090087 BFGS: 19 05:14:44 -477.630371 0.090302 BFGS: 20 05:14:45 -477.631541 0.089817 BFGS: 21 05:14:46 -477.632945 0.088530 BFGS: 22 05:14:47 -477.634882 0.086119 BFGS: 23 05:14:48 -477.637733 0.082138 BFGS: 24 05:14:49 -477.641841 0.097046 BFGS: 25 05:14:50 -477.647079 0.097058 BFGS: 26 05:14:51 -477.652653 0.068189 BFGS: 27 05:14:52 -477.657712 0.083417 BFGS: 28 05:14:53 -477.662046 0.071644 BFGS: 29 05:14:54 -477.665795 0.071038 BFGS: 30 05:14:55 -477.669151 0.070911 BFGS: 31 05:14:57 -477.672457 0.071420 BFGS: 32 05:14:58 -477.676058 0.072630 BFGS: 33 05:14:59 -477.680001 0.074324 BFGS: 34 05:15:01 -477.683818 0.075962 BFGS: 35 05:15:02 -477.686873 0.076962 BFGS: 36 05:15:04 -477.689174 0.077334 BFGS: 37 05:15:05 -477.691249 0.077528 BFGS: 38 05:15:06 -477.693398 0.077900 BFGS: 39 05:15:08 -477.695469 0.078577 BFGS: 40 05:15:09 -477.697230 0.079388 BFGS: 41 05:15:10 -477.698694 0.080083 BFGS: 42 05:15:11 -477.700137 0.080574 BFGS: 43 05:15:12 -477.701912 0.080843 BFGS: 44 05:15:13 -477.704403 0.080784 BFGS: 45 05:15:14 -477.707624 0.080241 BFGS: 46 05:15:15 -477.710823 0.088034 BFGS: 47 05:15:16 -477.713855 0.080296 BFGS: 48 05:15:17 -477.716395 0.076375 BFGS: 49 05:15:18 -477.718571 0.074135 BFGS: 50 05:15:19 -477.723180 0.152311 BFGS: 51 05:15:20 -477.732566 0.427072 BFGS: 52 05:15:21 -477.836443 1.597918 BFGS: 53 05:15:22 -477.894537 1.509130 BFGS: 54 05:15:23 -478.013165 0.868163 BFGS: 55 05:15:24 -478.106302 0.657606 BFGS: 56 05:15:25 -478.173631 0.605464 BFGS: 57 05:15:25 -478.228978 0.566602 BFGS: 58 05:15:27 -478.279386 0.529655 BFGS: 59 05:15:28 -478.325723 0.495202 BFGS: 60 05:15:29 -478.368952 0.468293 BFGS: 61 05:15:30 -478.409072 0.440846 BFGS: 62 05:15:31 -478.446277 0.413154 BFGS: 63 05:15:31 -478.480512 0.384603 BFGS: 64 05:15:32 -478.511810 0.355372 BFGS: 65 05:15:33 -478.540128 0.325195 BFGS: 66 05:15:34 -478.565456 0.294130 BFGS: 67 05:15:34 -478.587758 0.261997 BFGS: 68 05:15:35 -478.607009 0.228742 BFGS: 69 05:15:36 -478.623174 0.194131 BFGS: 70 05:15:37 -478.636226 0.157903 BFGS: 71 05:15:38 -478.646141 0.119469 BFGS: 72 05:15:39 -478.652942 0.077618 BFGS: 73 05:15:40 -478.656620 0.037618 BFGS: 74 05:15:41 -478.658836 0.041614 BFGS: 75 05:15:42 -478.663855 0.039004 BFGS: 76 05:15:44 -478.665954 0.027397 BFGS: 77 05:15:45 -478.666468 0.025398 BFGS: 78 05:15:45 -478.666526 0.025793 BFGS: 79 05:15:47 -478.666571 0.025802 BFGS: 80 05:15:48 -478.666697 0.025365 BFGS: 81 05:15:50 -478.666951 0.023496 BFGS: 82 05:15:51 -478.667402 0.018981 BFGS: 83 05:15:52 -478.667902 0.016466 BFGS: 84 05:15:53 -478.668192 0.008592 BFGS: 85 05:15:54 -478.668278 0.006036 BFGS: 86 05:15:55 -478.668311 0.006044 BFGS: 87 05:15:56 -478.668341 0.005989 BFGS: 88 05:15:58 -478.668377 0.005632 BFGS: 89 05:15:59 -478.668422 0.005927 BFGS: 90 05:16:00 -478.668484 0.007015 BFGS: 91 05:16:01 -478.668553 0.007158 BFGS: 92 05:16:02 -478.668597 0.004073 BFGS: 93 05:16:03 -478.668610 0.001734 BFGS: 94 05:16:04 -478.668612 0.000714 BFGS: 95 05:16:05 -478.668612 0.000407 BFGS: 96 05:16:06 -478.668612 0.000176 BFGS: 97 05:16:07 -478.668612 0.000057 BFGS: 98 05:16:08 -478.668612 0.000024 BFGS: 99 05:16:09 -478.668612 0.000011 BFGS: 100 05:16:10 -478.668612 0.000003 BFGS: 101 05:16:12 -478.668612 0.000002 BFGS: 102 05:16:13 -478.668612 0.000001 BFGS: 103 05:16:14 -478.668612 0.000000 BFGS: 104 05:16:15 -478.668612 0.000000 BFGS: 105 05:16:15 -478.668612 0.000000 BFGS: 106 05:16:16 -478.668612 0.000000 BFGS: 107 05:16:17 -478.668612 0.000000 BFGS: 108 05:16:18 -478.668612 0.000000 BFGS: 109 05:16:19 -478.668612 0.000000 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