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_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 05:18:53 -473.796219 2.494849 BFGS: 1 05:18:53 -475.255269 1.419647 BFGS: 2 05:18:54 -476.425667 0.550468 BFGS: 3 05:18:55 -476.700716 0.642954 BFGS: 4 05:18:55 -476.947738 0.521668 BFGS: 5 05:18:56 -477.088422 0.301036 BFGS: 6 05:18:56 -477.190133 0.332693 BFGS: 7 05:18:57 -477.271781 0.390241 BFGS: 8 05:18:57 -477.351580 0.349489 BFGS: 9 05:18:58 -477.404855 0.241565 BFGS: 10 05:18:58 -477.447420 0.164402 BFGS: 11 05:18:59 -477.488367 0.201737 BFGS: 12 05:19:00 -477.523311 0.177708 BFGS: 13 05:19:00 -477.550203 0.143594 BFGS: 14 05:19:01 -477.573604 0.162059 BFGS: 15 05:19:01 -477.596976 0.134472 BFGS: 16 05:19:02 -477.616100 0.138256 BFGS: 17 05:19:03 -477.625846 0.088624 BFGS: 18 05:19:03 -477.629046 0.090087 BFGS: 19 05:19:04 -477.630371 0.090302 BFGS: 20 05:19:04 -477.631541 0.089817 BFGS: 21 05:19:05 -477.632945 0.088530 BFGS: 22 05:19:06 -477.634882 0.086119 BFGS: 23 05:19:07 -477.637733 0.082138 BFGS: 24 05:19:07 -477.641841 0.097046 BFGS: 25 05:19:08 -477.647079 0.097058 BFGS: 26 05:19:09 -477.652653 0.068189 BFGS: 27 05:19:10 -477.657712 0.083417 BFGS: 28 05:19:10 -477.662046 0.071644 BFGS: 29 05:19:11 -477.665795 0.071038 BFGS: 30 05:19:12 -477.669151 0.070911 BFGS: 31 05:19:12 -477.672457 0.071420 BFGS: 32 05:19:13 -477.676058 0.072630 BFGS: 33 05:19:14 -477.680001 0.074324 BFGS: 34 05:19:15 -477.683818 0.075962 BFGS: 35 05:19:16 -477.686873 0.076962 BFGS: 36 05:19:17 -477.689174 0.077334 BFGS: 37 05:19:17 -477.691249 0.077528 BFGS: 38 05:19:18 -477.693398 0.077900 BFGS: 39 05:19:18 -477.695469 0.078577 BFGS: 40 05:19:19 -477.697230 0.079388 BFGS: 41 05:19:20 -477.698694 0.080083 BFGS: 42 05:19:21 -477.700137 0.080574 BFGS: 43 05:19:22 -477.701912 0.080843 BFGS: 44 05:19:23 -477.704403 0.080784 BFGS: 45 05:19:23 -477.707624 0.080241 BFGS: 46 05:19:24 -477.710823 0.088034 BFGS: 47 05:19:25 -477.713855 0.080296 BFGS: 48 05:19:26 -477.716395 0.076375 BFGS: 49 05:19:27 -477.718571 0.074135 BFGS: 50 05:19:27 -477.723180 0.152310 BFGS: 51 05:19:28 -477.732566 0.427067 BFGS: 52 05:19:29 -477.836444 1.597922 BFGS: 53 05:19:29 -477.894538 1.509125 BFGS: 54 05:19:30 -478.013164 0.868169 BFGS: 55 05:19:31 -478.106300 0.657615 BFGS: 56 05:19:32 -478.173629 0.605469 BFGS: 57 05:19:33 -478.228976 0.566607 BFGS: 58 05:19:34 -478.279384 0.529660 BFGS: 59 05:19:35 -478.325721 0.495210 BFGS: 60 05:19:35 -478.368949 0.468300 BFGS: 61 05:19:36 -478.409070 0.440854 BFGS: 62 05:19:37 -478.446274 0.413161 BFGS: 63 05:19:38 -478.480509 0.384609 BFGS: 64 05:19:38 -478.511808 0.355378 BFGS: 65 05:19:39 -478.540125 0.325201 BFGS: 66 05:19:40 -478.565454 0.294136 BFGS: 67 05:19:41 -478.587756 0.262003 BFGS: 68 05:19:42 -478.607007 0.228747 BFGS: 69 05:19:43 -478.623172 0.194137 BFGS: 70 05:19:44 -478.636224 0.157909 BFGS: 71 05:19:45 -478.646140 0.119474 BFGS: 72 05:19:45 -478.652941 0.077624 BFGS: 73 05:19:46 -478.656620 0.037620 BFGS: 74 05:19:47 -478.658836 0.041614 BFGS: 75 05:19:48 -478.663855 0.039005 BFGS: 76 05:19:48 -478.665954 0.027397 BFGS: 77 05:19:49 -478.666469 0.025397 BFGS: 78 05:19:50 -478.666527 0.025792 BFGS: 79 05:19:51 -478.666571 0.025801 BFGS: 80 05:19:52 -478.666697 0.025364 BFGS: 81 05:19:53 -478.666951 0.023495 BFGS: 82 05:19:53 -478.667402 0.018981 BFGS: 83 05:19:54 -478.667902 0.016466 BFGS: 84 05:19:55 -478.668192 0.008592 BFGS: 85 05:19:56 -478.668278 0.006036 BFGS: 86 05:19:57 -478.668311 0.006044 BFGS: 87 05:19:58 -478.668341 0.005989 BFGS: 88 05:19:58 -478.668377 0.005632 BFGS: 89 05:19:59 -478.668422 0.005926 BFGS: 90 05:20:00 -478.668484 0.007015 BFGS: 91 05:20:01 -478.668553 0.007158 BFGS: 92 05:20:02 -478.668597 0.004073 BFGS: 93 05:20:03 -478.668610 0.001734 BFGS: 94 05:20:04 -478.668612 0.000714 BFGS: 95 05:20:04 -478.668612 0.000407 BFGS: 96 05:20:05 -478.668612 0.000176 BFGS: 97 05:20:06 -478.668612 0.000057 BFGS: 98 05:20:07 -478.668612 0.000024 BFGS: 99 05:20:08 -478.668612 0.000011 BFGS: 100 05:20:09 -478.668612 0.000003 BFGS: 101 05:20:09 -478.668612 0.000002 BFGS: 102 05:20:10 -478.668612 0.000001 BFGS: 103 05:20:11 -478.668612 0.000000 BFGS: 104 05:20:12 -478.668612 0.000000 BFGS: 105 05:20:13 -478.668612 0.000000 BFGS: 106 05:20:13 -478.668612 0.000000 BFGS: 107 05:20:14 -478.668612 0.000000 BFGS: 108 05:20:15 -478.668612 0.000000 BFGS: 109 05:20:16 -478.668612 0.000000 Minimization converged after 109 steps. Maximum force component: 6.151558055262836e-09 eV/Angstrom Maximum stress component: 5.085351391228255e-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 = [[0.00000000e+00 1.04889044e-35 4.39101306e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.91208091e-01 9.47866898e-01] [1.22001501e-32 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 7.72898108e-33 5.21331021e-02] [8.08791909e-01 1.01489138e-32 5.21331021e-02] [1.95396917e-32 1.23198450e-01 8.56469537e-01] [0.00000000e+00 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 8.71494077e-33 1.43530463e-01] [8.76801550e-01 1.44913703e-33 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 5.83858692e-33 4.75105763e-01] [6.19606342e-01 1.60624199e-32 4.75105763e-01] [4.09288488e-33 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 1.59182869e-32 3.95578814e-01] [7.54983722e-01 1.22633146e-33 3.95578814e-01] [1.82807488e-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 1.38247553e-32 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([[10.021630212730129, 9.627466935924427e-37, -2.1450259549003565e-39], [-2.9722596728085896e-37, 10.021630212730141, -5.451588854778545e-20], [-4.161891938977248e-38, -1.7650791954805345e-19, 24.737362713727133]]) forces = [[ 4.94104518e-31 -9.88209035e-31 5.37568165e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.88209035e-31 -9.84441248e-10 -6.15155806e-09] [-9.88209035e-31 9.84441248e-10 -6.15155806e-09] [ 9.84441248e-10 4.48812758e-29 -6.15155806e-09] [-9.84441248e-10 4.48812758e-29 -6.15155806e-09] [-9.88209035e-31 -9.84441248e-10 6.15155806e-09] [-9.88209035e-31 9.84441248e-10 6.15155806e-09] [-9.84441248e-10 -4.43871713e-29 6.15155806e-09] [ 9.84441248e-10 -4.43871713e-29 6.15155806e-09] [-3.98013895e-47 1.08317767e-09 4.56245853e-09] [ 2.44493412e-47 -1.08317767e-09 4.56245853e-09] [-1.08317767e-09 -3.20602980e-29 4.56245853e-09] [ 1.08317767e-09 -3.28786586e-29 4.56245853e-09] [ 4.94104518e-31 1.08317767e-09 -4.56245853e-09] [ 3.98013895e-47 -1.08317767e-09 -4.56245853e-09] [ 1.08317767e-09 3.25544025e-29 -4.56245853e-09] [-1.08317767e-09 3.25544025e-29 -4.56245853e-09] [-9.26445970e-31 1.81826348e-09 2.74943943e-10] [-6.17630647e-32 -1.81826348e-09 2.74943943e-10] [-1.81826348e-09 -1.46769650e-30 2.74943943e-10] [ 1.81826348e-09 -2.27061634e-30 2.74943943e-10] [-5.34642928e-47 1.81826348e-09 -2.74943943e-10] [ 5.43894415e-47 -1.81826348e-09 -2.74943943e-10] [ 1.81826348e-09 2.20885327e-30 -2.74943943e-10] [-1.81826348e-09 2.45590553e-30 -2.74943943e-10] [-9.88209035e-31 2.23466932e-09 1.87401587e-10] [ 9.88209035e-31 -2.23466932e-09 1.87401587e-10] [-2.23466932e-09 -1.33716211e-30 1.87401587e-10] [ 2.23466932e-09 -1.09010985e-30 1.87401587e-10] [-6.59615265e-47 2.23466932e-09 -1.87401587e-10] [ 4.94104518e-31 -2.23466932e-09 -1.87401587e-10] [ 2.23466932e-09 1.83126663e-30 -1.87401587e-10] [-2.23466932e-09 1.33716211e-30 -1.87401587e-10] [ 2.24520649e-47 -7.45831981e-10 -1.97243182e-10] [ 4.94104518e-31 7.45831981e-10 -1.97243182e-10] [ 7.45831981e-10 1.40738461e-30 -1.97243182e-10] [-7.45831981e-10 1.40738461e-30 -1.97243182e-10] [ 2.17883686e-47 -7.45831981e-10 1.97243182e-10] [-2.24520649e-47 7.45831981e-10 1.97243182e-10] [-7.45831981e-10 -1.16033236e-30 1.97243182e-10] [ 7.45831981e-10 -1.90148913e-30 1.97243182e-10] [-2.58529845e-09 1.59763441e-09 -1.77655927e-09] [ 2.58529845e-09 -1.59763441e-09 -1.77655927e-09] [-1.59763441e-09 -2.58529845e-09 -1.77655927e-09] [ 1.59763441e-09 2.58529845e-09 -1.77655927e-09] [ 2.58529845e-09 1.59763441e-09 1.77655927e-09] [-2.58529845e-09 -1.59763441e-09 1.77655927e-09] [ 1.59763441e-09 -2.58529845e-09 1.77655927e-09] [-1.59763441e-09 2.58529845e-09 1.77655927e-09] [ 2.58529845e-09 -1.59763441e-09 1.77655927e-09] [-2.58529845e-09 1.59763441e-09 1.77655927e-09] [ 1.59763441e-09 2.58529845e-09 1.77655927e-09] [-1.59763441e-09 -2.58529845e-09 1.77655927e-09] [-2.58529845e-09 -1.59763441e-09 -1.77655927e-09] [ 2.58529845e-09 1.59763441e-09 -1.77655927e-09] [-1.59763441e-09 2.58529845e-09 -1.77655927e-09] [ 1.59763441e-09 -2.58529845e-09 -1.77655927e-09] [ 2.91942508e-09 -1.71878471e-09 3.82751784e-10] [-2.91942508e-09 1.71878471e-09 3.82751784e-10] [ 1.71878471e-09 2.91942508e-09 3.82751784e-10] [-1.71878471e-09 -2.91942508e-09 3.82751784e-10] [-2.91942508e-09 -1.71878471e-09 -3.82751784e-10] [ 2.91942508e-09 1.71878471e-09 -3.82751784e-10] [-1.71878471e-09 2.91942508e-09 -3.82751784e-10] [ 1.71878471e-09 -2.91942508e-09 -3.82751784e-10] [-2.91942508e-09 1.71878471e-09 -3.82751784e-10] [ 2.91942508e-09 -1.71878471e-09 -3.82751784e-10] [-1.71878471e-09 -2.91942508e-09 -3.82751784e-10] [ 1.71878471e-09 2.91942508e-09 -3.82751784e-10] [ 2.91942508e-09 1.71878471e-09 3.82751784e-10] [-2.91942508e-09 -1.71878471e-09 3.82751784e-10] [ 1.71878471e-09 -2.91942508e-09 3.82751784e-10] [-1.71878471e-09 2.91942508e-09 3.82751784e-10] [-3.09628115e-09 -3.15012360e-10 -1.04688252e-09] [ 3.09628115e-09 3.15012360e-10 -1.04688252e-09] [ 3.15012360e-10 -3.09628115e-09 -1.04688252e-09] [-3.15012360e-10 3.09628115e-09 -1.04688252e-09] [ 3.09628115e-09 -3.15012360e-10 1.04688252e-09] [-3.09628115e-09 3.15012360e-10 1.04688252e-09] [-3.15012360e-10 -3.09628115e-09 1.04688252e-09] [ 3.15012360e-10 3.09628115e-09 1.04688252e-09] [ 3.09628115e-09 3.15012360e-10 1.04688252e-09] [-3.09628115e-09 -3.15012360e-10 1.04688252e-09] [-3.15012360e-10 3.09628115e-09 1.04688252e-09] [ 3.15012360e-10 -3.09628115e-09 1.04688252e-09] [-3.09628115e-09 3.15012360e-10 -1.04688252e-09] [ 3.09628115e-09 -3.15012360e-10 -1.04688252e-09] [ 3.15012360e-10 3.09628115e-09 -1.04688252e-09] [-3.15012360e-10 -3.09628115e-09 -1.04688252e-09] [ 1.42775226e-09 -1.46668702e-09 -1.45329754e-09] [-1.42775226e-09 1.46668702e-09 -1.45329754e-09] [ 1.46668702e-09 1.42775226e-09 -1.45329754e-09] [-1.46668702e-09 -1.42775226e-09 -1.45329754e-09] [-1.42775226e-09 -1.46668702e-09 1.45329754e-09] [ 1.42775226e-09 1.46668702e-09 1.45329754e-09] [-1.46668702e-09 1.42775226e-09 1.45329754e-09] [ 1.46668702e-09 -1.42775226e-09 1.45329754e-09] [-1.42775226e-09 1.46668702e-09 1.45329754e-09] [ 1.42775226e-09 -1.46668702e-09 1.45329754e-09] [-1.46668702e-09 -1.42775226e-09 1.45329754e-09] [ 1.46668702e-09 1.42775226e-09 1.45329754e-09] [ 1.42775226e-09 1.46668702e-09 -1.45329754e-09] [-1.42775226e-09 -1.46668702e-09 -1.45329754e-09] [ 1.46668702e-09 -1.42775226e-09 -1.45329754e-09] [-1.46668702e-09 1.42775226e-09 -1.45329754e-09]] stress = [4.98436125e-12 4.98436125e-12 5.08535139e-11 1.11395772e-26 3.18206219e-33 6.95395064e-49] energy per atom = -4.5157416240304755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.