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 17:22:58 -473.796219 2.4948 BFGS: 1 17:22:58 -475.255269 1.4196 BFGS: 2 17:22:58 -476.425667 0.5505 BFGS: 3 17:22:58 -476.700716 0.6430 BFGS: 4 17:22:58 -476.947738 0.5217 BFGS: 5 17:22:58 -477.088422 0.3010 BFGS: 6 17:22:58 -477.190133 0.3327 BFGS: 7 17:22:58 -477.271781 0.3902 BFGS: 8 17:22:58 -477.351580 0.3495 BFGS: 9 17:22:58 -477.404855 0.2416 BFGS: 10 17:22:58 -477.447420 0.1644 BFGS: 11 17:22:59 -477.488367 0.2017 BFGS: 12 17:22:59 -477.523311 0.1777 BFGS: 13 17:22:59 -477.550203 0.1436 BFGS: 14 17:22:59 -477.573604 0.1621 BFGS: 15 17:22:59 -477.596976 0.1345 BFGS: 16 17:22:59 -477.616100 0.1383 BFGS: 17 17:22:59 -477.625846 0.0886 BFGS: 18 17:22:59 -477.629046 0.0901 BFGS: 19 17:22:59 -477.630371 0.0903 BFGS: 20 17:22:59 -477.631541 0.0898 BFGS: 21 17:22:59 -477.632945 0.0885 BFGS: 22 17:22:59 -477.634882 0.0861 BFGS: 23 17:22:59 -477.637733 0.0821 BFGS: 24 17:22:59 -477.641841 0.0970 BFGS: 25 17:22:59 -477.647079 0.0971 BFGS: 26 17:22:59 -477.652653 0.0682 BFGS: 27 17:22:59 -477.657712 0.0834 BFGS: 28 17:22:59 -477.662046 0.0716 BFGS: 29 17:22:59 -477.665795 0.0710 BFGS: 30 17:22:59 -477.669151 0.0709 BFGS: 31 17:22:59 -477.672457 0.0714 BFGS: 32 17:22:59 -477.676058 0.0726 BFGS: 33 17:22:59 -477.680001 0.0743 BFGS: 34 17:23:00 -477.683818 0.0760 BFGS: 35 17:23:00 -477.686873 0.0770 BFGS: 36 17:23:00 -477.689174 0.0773 BFGS: 37 17:23:00 -477.691249 0.0775 BFGS: 38 17:23:00 -477.693398 0.0779 BFGS: 39 17:23:00 -477.695469 0.0786 BFGS: 40 17:23:00 -477.697230 0.0794 BFGS: 41 17:23:00 -477.698694 0.0801 BFGS: 42 17:23:00 -477.700137 0.0806 BFGS: 43 17:23:00 -477.701912 0.0808 BFGS: 44 17:23:00 -477.704403 0.0808 BFGS: 45 17:23:00 -477.707624 0.0802 BFGS: 46 17:23:00 -477.710823 0.0880 BFGS: 47 17:23:00 -477.713855 0.0803 BFGS: 48 17:23:00 -477.716395 0.0764 BFGS: 49 17:23:00 -477.718571 0.0741 BFGS: 50 17:23:00 -477.723180 0.1523 BFGS: 51 17:23:00 -477.732566 0.4271 BFGS: 52 17:23:01 -477.836444 1.5979 BFGS: 53 17:23:01 -477.894538 1.5091 BFGS: 54 17:23:01 -478.013164 0.8682 BFGS: 55 17:23:01 -478.106300 0.6576 BFGS: 56 17:23:01 -478.173629 0.6055 BFGS: 57 17:23:01 -478.228976 0.5666 BFGS: 58 17:23:01 -478.279384 0.5297 BFGS: 59 17:23:01 -478.325721 0.4952 BFGS: 60 17:23:01 -478.368949 0.4683 BFGS: 61 17:23:01 -478.409070 0.4409 BFGS: 62 17:23:01 -478.446274 0.4132 BFGS: 63 17:23:01 -478.480509 0.3846 BFGS: 64 17:23:01 -478.511808 0.3554 BFGS: 65 17:23:01 -478.540125 0.3252 BFGS: 66 17:23:02 -478.565454 0.2941 BFGS: 67 17:23:02 -478.587756 0.2620 BFGS: 68 17:23:02 -478.607007 0.2287 BFGS: 69 17:23:02 -478.623172 0.1941 BFGS: 70 17:23:02 -478.636224 0.1579 BFGS: 71 17:23:02 -478.646140 0.1195 BFGS: 72 17:23:03 -478.652941 0.0776 BFGS: 73 17:23:03 -478.656620 0.0376 BFGS: 74 17:23:03 -478.658836 0.0416 BFGS: 75 17:23:03 -478.663855 0.0390 BFGS: 76 17:23:04 -478.665954 0.0274 BFGS: 77 17:23:04 -478.666469 0.0254 BFGS: 78 17:23:04 -478.666527 0.0258 BFGS: 79 17:23:04 -478.666571 0.0258 BFGS: 80 17:23:05 -478.666697 0.0254 BFGS: 81 17:23:05 -478.666951 0.0235 BFGS: 82 17:23:05 -478.667402 0.0190 BFGS: 83 17:23:05 -478.667902 0.0165 BFGS: 84 17:23:05 -478.668192 0.0086 BFGS: 85 17:23:05 -478.668278 0.0060 BFGS: 86 17:23:06 -478.668311 0.0060 BFGS: 87 17:23:06 -478.668341 0.0060 BFGS: 88 17:23:06 -478.668377 0.0056 BFGS: 89 17:23:06 -478.668422 0.0059 BFGS: 90 17:23:06 -478.668484 0.0070 BFGS: 91 17:23:06 -478.668553 0.0072 BFGS: 92 17:23:06 -478.668597 0.0041 BFGS: 93 17:23:06 -478.668610 0.0017 BFGS: 94 17:23:06 -478.668612 0.0007 BFGS: 95 17:23:06 -478.668612 0.0004 BFGS: 96 17:23:06 -478.668612 0.0002 BFGS: 97 17:23:06 -478.668612 0.0001 BFGS: 98 17:23:06 -478.668612 0.0000 BFGS: 99 17:23:07 -478.668612 0.0000 BFGS: 100 17:23:07 -478.668612 0.0000 BFGS: 101 17:23:07 -478.668612 0.0000 BFGS: 102 17:23:07 -478.668612 0.0000 BFGS: 103 17:23:07 -478.668612 0.0000 BFGS: 104 17:23:07 -478.668612 0.0000 BFGS: 105 17:23:07 -478.668612 0.0000 BFGS: 106 17:23:07 -478.668612 0.0000 BFGS: 107 17:23:07 -478.668612 0.0000 BFGS: 108 17:23:07 -478.668612 0.0000 BFGS: 109 17:23:07 -478.668612 0.0000 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. Successfully added property instance for parameter set 0