element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 10:42:01 -125.215341 21.454425 BFGS: 1 10:42:02 -128.500748 21.580314 BFGS: 2 10:42:02 -131.536795 21.204695 BFGS: 3 10:42:02 -134.571437 20.852229 BFGS: 4 10:42:02 -137.608204 20.541209 BFGS: 5 10:42:02 -140.606582 20.175586 BFGS: 6 10:42:02 -143.544191 19.853566 BFGS: 7 10:42:03 -146.421501 19.537471 BFGS: 8 10:42:03 -149.247517 19.205364 BFGS: 9 10:42:03 -152.021502 18.888607 BFGS: 10 10:42:03 -154.736236 18.606949 BFGS: 11 10:42:03 -157.406843 18.254150 BFGS: 12 10:42:03 -160.023920 17.988507 BFGS: 13 10:42:03 -162.592287 17.718861 BFGS: 14 10:42:03 -165.109883 17.482915 BFGS: 15 10:42:03 -167.579181 17.252485 BFGS: 16 10:42:03 -170.001007 17.025500 BFGS: 17 10:42:03 -172.380137 16.799981 BFGS: 18 10:42:03 -174.717282 16.579795 BFGS: 19 10:42:03 -177.010713 16.359412 BFGS: 20 10:42:03 -179.265554 16.143716 BFGS: 21 10:42:03 -181.483027 15.928545 BFGS: 22 10:42:03 -183.663894 15.714833 BFGS: 23 10:42:03 -185.810459 15.503617 BFGS: 24 10:42:03 -187.923740 15.293164 BFGS: 25 10:42:03 -190.006505 15.085642 BFGS: 26 10:42:03 -192.057573 14.879270 BFGS: 27 10:42:03 -194.077531 14.674230 BFGS: 28 10:42:03 -196.067143 14.473142 BFGS: 29 10:42:03 -198.026094 14.270659 BFGS: 30 10:42:03 -199.956431 14.074352 BFGS: 31 10:42:03 -201.857071 13.876688 BFGS: 32 10:42:04 -203.728669 13.682295 BFGS: 33 10:42:04 -205.571506 13.490724 BFGS: 34 10:42:04 -207.385420 13.297894 BFGS: 35 10:42:04 -209.171952 13.113053 BFGS: 36 10:42:04 -210.929958 12.921659 BFGS: 37 10:42:04 -212.661881 12.740623 BFGS: 38 10:42:04 -214.365854 12.555228 BFGS: 39 10:42:04 -216.043390 12.375340 BFGS: 40 10:42:04 -217.694138 12.195362 BFGS: 41 10:42:04 -219.318776 12.018177 BFGS: 42 10:42:04 -220.917441 11.842319 BFGS: 43 10:42:05 -222.490523 11.668467 BFGS: 44 10:42:05 -224.038286 11.496275 BFGS: 45 10:42:05 -225.561045 11.325873 BFGS: 46 10:42:05 -227.059089 11.157177 BFGS: 47 10:42:05 -228.532713 10.990197 BFGS: 48 10:42:05 -229.982204 10.824902 BFGS: 49 10:42:05 -231.407847 10.661280 BFGS: 50 10:42:05 -232.809925 10.499311 BFGS: 51 10:42:05 -234.188717 10.338979 BFGS: 52 10:42:05 -235.544497 10.180266 BFGS: 53 10:42:05 -236.877539 10.023159 BFGS: 54 10:42:05 -238.188588 9.871713 BFGS: 55 10:42:05 -239.483933 9.822908 BFGS: 56 10:42:06 -240.770561 9.824122 BFGS: 57 10:42:06 -242.058367 9.822741 BFGS: 58 10:42:06 -243.342569 9.817709 BFGS: 59 10:42:06 -244.615272 9.809612 BFGS: 60 10:42:06 -245.871064 9.799648 BFGS: 61 10:42:06 -247.107692 9.790218 BFGS: 62 10:42:06 -248.326962 9.788101 BFGS: 63 10:42:06 -249.539700 9.793016 BFGS: 64 10:42:06 -250.752687 9.798412 BFGS: 65 10:42:06 -251.975483 9.810594 BFGS: 66 10:42:06 -253.178781 9.811669 BFGS: 67 10:42:06 -254.395533 9.824845 BFGS: 68 10:42:06 -255.621619 9.838577 BFGS: 69 10:42:06 -256.860834 9.851314 BFGS: 70 10:42:06 -258.178887 9.889110 BFGS: 71 10:42:06 -259.378052 9.876248 BFGS: 72 10:42:06 -260.586489 9.873910 BFGS: 73 10:42:06 -261.902703 9.893398 BFGS: 74 10:42:06 -263.147016 9.889537 BFGS: 75 10:42:06 -264.382586 9.886131 BFGS: 76 10:42:07 -265.635012 9.886235 BFGS: 77 10:42:07 -266.939576 9.892912 BFGS: 78 10:42:07 -268.228248 9.891526 BFGS: 79 10:42:07 -269.528159 9.887651 BFGS: 80 10:42:07 -270.835854 9.881923 BFGS: 81 10:42:07 -272.149896 9.874506 BFGS: 82 10:42:07 -273.469101 9.865548 BFGS: 83 10:42:07 -274.792321 9.855198 BFGS: 84 10:42:07 -276.118390 9.843603 BFGS: 85 10:42:07 -277.446286 9.830927 BFGS: 86 10:42:07 -278.774728 9.817240 BFGS: 87 10:42:07 -280.102367 9.802603 BFGS: 88 10:42:07 -281.427794 9.787063 BFGS: 89 10:42:07 -282.749554 9.770652 BFGS: 90 10:42:07 -284.066189 9.753378 BFGS: 91 10:42:07 -285.376322 9.735225 BFGS: 92 10:42:07 -286.678775 9.716149 BFGS: 93 10:42:07 -287.972713 9.696076 BFGS: 94 10:42:07 -289.257779 9.674904 BFGS: 95 10:42:07 -290.534176 9.652504 BFGS: 96 10:42:07 -291.802665 9.628735 BFGS: 97 10:42:07 -293.064441 9.603445 BFGS: 98 10:42:07 -294.320947 9.576482 BFGS: 99 10:42:07 -295.573631 9.547704 BFGS: 100 10:42:07 -296.823766 9.516974 BFGS: 101 10:42:07 -298.072329 9.484159 BFGS: 102 10:42:07 -299.319991 9.449128 BFGS: 103 10:42:07 -300.567147 9.411735 BFGS: 104 10:42:08 -301.813968 9.371812 BFGS: 105 10:42:08 -303.060424 9.329163 BFGS: 106 10:42:08 -304.306281 9.283544 BFGS: 107 10:42:08 -305.551056 9.234650 BFGS: 108 10:42:08 -306.793939 9.182091 BFGS: 109 10:42:08 -308.031333 9.129753 BFGS: 110 10:42:08 -309.253256 9.072349 BFGS: 111 10:42:08 -310.455968 9.009274 BFGS: 112 10:42:08 -311.629028 8.940132 BFGS: 113 10:42:08 -312.757869 8.863792 BFGS: 114 10:42:08 -313.832555 8.780377 BFGS: 115 10:42:08 -314.868502 8.702238 BFGS: 116 10:42:08 -315.871014 8.624221 BFGS: 117 10:42:08 -316.852062 8.536053 BFGS: 118 10:42:08 -317.827197 8.439183 BFGS: 119 10:42:08 -318.804724 8.333952 BFGS: 120 10:42:08 -319.789265 8.219711 BFGS: 121 10:42:09 -320.784874 8.095426 BFGS: 122 10:42:09 -321.786069 7.969490 BFGS: 123 10:42:09 -322.817542 7.850832 BFGS: 124 10:42:09 -323.833772 7.723673 BFGS: 125 10:42:09 -324.816703 7.584849 BFGS: 126 10:42:09 -325.753224 7.433010 BFGS: 127 10:42:09 -326.635918 7.268753 BFGS: 128 10:42:09 -327.463103 7.094341 BFGS: 129 10:42:09 -328.237600 6.912826 BFGS: 130 10:42:09 -328.964747 6.727031 BFGS: 131 10:42:09 -329.650605 6.538919 BFGS: 132 10:42:09 -330.300864 6.349471 BFGS: 133 10:42:09 -330.920425 6.422948 BFGS: 134 10:42:09 -331.513360 6.516395 BFGS: 135 10:42:09 -332.083038 6.609137 BFGS: 136 10:42:09 -332.632278 6.697074 BFGS: 137 10:42:09 -333.163465 6.776807 BFGS: 138 10:42:09 -333.678642 6.845339 BFGS: 139 10:42:09 -334.179563 6.899892 BFGS: 140 10:42:09 -334.667730 6.937842 BFGS: 141 10:42:09 -335.144416 7.058757 BFGS: 142 10:42:09 -335.610685 7.204019 BFGS: 143 10:42:09 -336.067355 7.331699 BFGS: 144 10:42:09 -336.513836 7.435830 BFGS: 145 10:42:10 -336.952876 7.505803 BFGS: 146 10:42:10 -337.385437 7.546031 BFGS: 147 10:42:10 -337.811712 7.558829 BFGS: 148 10:42:10 -338.231824 7.546054 BFGS: 149 10:42:10 -338.645909 7.509409 BFGS: 150 10:42:10 -339.054213 7.450214 BFGS: 151 10:42:10 -339.457256 7.368781 BFGS: 152 10:42:10 -339.856022 7.263331 BFGS: 153 10:42:10 -340.252105 7.128222 BFGS: 154 10:42:10 -340.647745 6.950919 BFGS: 155 10:42:10 -341.045659 6.706205 BFGS: 156 10:42:10 -341.447799 6.411078 BFGS: 157 10:42:10 -341.838083 5.865111 BFGS: 158 10:42:10 -342.199642 6.100245 BFGS: 159 10:42:10 -342.533518 5.915245 BFGS: 160 10:42:10 -342.973161 5.116834 BFGS: 161 10:42:10 -343.363516 3.785932 BFGS: 162 10:42:10 -343.655646 4.131345 BFGS: 163 10:42:10 -343.971642 3.981339 BFGS: 164 10:42:10 -344.183031 4.245215 BFGS: 165 10:42:10 -344.443440 4.470419 BFGS: 166 10:42:10 -344.610816 4.026928 BFGS: 167 10:42:10 -344.718279 2.990828 BFGS: 168 10:42:10 -344.835110 1.500614 BFGS: 169 10:42:10 -344.921512 1.342792 BFGS: 170 10:42:10 -344.982198 1.195275 BFGS: 171 10:42:10 -345.010451 1.027459 BFGS: 172 10:42:10 -345.040128 0.914780 BFGS: 173 10:42:10 -345.043588 0.897009 BFGS: 174 10:42:11 -345.049070 1.034317 BFGS: 175 10:42:11 -345.050736 0.954618 BFGS: 176 10:42:11 -345.054990 0.939139 BFGS: 177 10:42:11 -345.058188 0.947001 BFGS: 178 10:42:11 -345.066987 0.948198 BFGS: 179 10:42:11 -345.076419 0.900777 BFGS: 180 10:42:11 -345.086910 0.805595 BFGS: 181 10:42:11 -345.094323 0.763658 BFGS: 182 10:42:11 -345.100718 0.775583 BFGS: 183 10:42:11 -345.106643 0.758471 BFGS: 184 10:42:11 -345.112563 0.764494 BFGS: 185 10:42:11 -345.116540 0.679833 BFGS: 186 10:42:11 -345.119074 0.663452 BFGS: 187 10:42:11 -345.120354 0.673034 BFGS: 188 10:42:11 -345.121795 0.684499 BFGS: 189 10:42:11 -345.122765 0.690193 BFGS: 190 10:42:11 -345.127941 0.739700 BFGS: 191 10:42:11 -345.135767 0.846907 BFGS: 192 10:42:11 -345.158512 0.977350 BFGS: 193 10:42:11 -345.199268 1.087703 BFGS: 194 10:42:11 -345.264679 1.091730 BFGS: 195 10:42:11 -345.328654 0.885188 BFGS: 196 10:42:11 -345.370842 0.563148 BFGS: 197 10:42:11 -345.391547 0.525092 BFGS: 198 10:42:11 -345.406476 0.525382 BFGS: 199 10:42:11 -345.416130 0.515110 BFGS: 200 10:42:11 -345.457714 0.697914 BFGS: 201 10:42:11 -345.467720 0.688922 BFGS: 202 10:42:11 -345.501304 0.744463 BFGS: 203 10:42:11 -345.519182 0.569607 BFGS: 204 10:42:11 -345.530652 0.439130 BFGS: 205 10:42:11 -345.533573 0.440902 BFGS: 206 10:42:11 -345.535208 0.433309 BFGS: 207 10:42:11 -345.535927 0.430803 BFGS: 208 10:42:11 -345.536700 0.434061 BFGS: 209 10:42:11 -345.536927 0.431084 BFGS: 210 10:42:11 -345.538999 0.426983 BFGS: 211 10:42:11 -345.542108 0.484315 BFGS: 212 10:42:11 -345.551561 0.647065 BFGS: 213 10:42:11 -345.569475 0.809651 BFGS: 214 10:42:12 -345.588890 0.921998 BFGS: 215 10:42:12 -345.626728 0.774558 BFGS: 216 10:42:12 -345.658079 0.363242 BFGS: 217 10:42:12 -345.656723 0.426693 BFGS: 218 10:42:12 -345.663845 0.218362 BFGS: 219 10:42:12 -345.664360 0.215866 BFGS: 220 10:42:12 -345.664605 0.210371 BFGS: 221 10:42:12 -345.665692 0.190416 BFGS: 222 10:42:12 -345.666927 0.210690 BFGS: 223 10:42:12 -345.669431 0.220928 BFGS: 224 10:42:12 -345.671821 0.159733 BFGS: 225 10:42:12 -345.673198 0.101144 BFGS: 226 10:42:12 -345.673498 0.075788 BFGS: 227 10:42:12 -345.673548 0.065669 BFGS: 228 10:42:12 -345.673572 0.060089 BFGS: 229 10:42:12 -345.673584 0.057487 BFGS: 230 10:42:12 -345.673590 0.060397 BFGS: 231 10:42:12 -345.673594 0.065581 BFGS: 232 10:42:12 -345.673595 0.066105 BFGS: 233 10:42:12 -345.673603 0.076369 BFGS: 234 10:42:12 -345.673618 0.087856 BFGS: 235 10:42:12 -345.673661 0.105229 BFGS: 236 10:42:12 -345.673746 0.118170 BFGS: 237 10:42:12 -345.673888 0.109277 BFGS: 238 10:42:12 -345.674023 0.064374 BFGS: 239 10:42:12 -345.674077 0.016589 BFGS: 240 10:42:12 -345.674085 0.001379 BFGS: 241 10:42:12 -345.674085 0.000274 BFGS: 242 10:42:12 -345.674085 0.000025 BFGS: 243 10:42:12 -345.674085 0.000001 BFGS: 244 10:42:13 -345.674085 0.000000 BFGS: 245 10:42:13 -345.674085 0.000000 BFGS: 246 10:42:13 -345.674085 0.000000 BFGS: 247 10:42:13 -345.674085 0.000000 Minimization converged after 247 steps. Maximum force component: 3.795226984588113e-09 eV/Angstrom Maximum stress component: 2.352346922191374e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', '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 9.40254633e-30 1.75167624e-01] [6.66666667e-01 3.33333333e-01 5.08500958e-01] [3.33333333e-01 6.66666667e-01 8.41834291e-01] [2.27286219e-30 2.06083207e-29 3.28443719e-01] [6.66666667e-01 3.33333333e-01 6.61777052e-01] [3.33333333e-01 6.66666667e-01 9.95110385e-01] [0.00000000e+00 2.70484209e-29 3.98445822e-01] [6.66666667e-01 3.33333333e-01 7.31779155e-01] [3.33333333e-01 6.66666667e-01 6.51124887e-02] [0.00000000e+00 3.45189372e-29 4.69844530e-01] [6.66666667e-01 3.33333333e-01 8.03177863e-01] [3.33333333e-01 6.66666667e-01 1.36511196e-01] [0.00000000e+00 3.81253933e-29 5.47166878e-01] [6.66666667e-01 3.33333333e-01 8.80500212e-01] [3.33333333e-01 6.66666667e-01 2.13833545e-01] [0.00000000e+00 2.06083207e-29 6.24130902e-01] [6.66666667e-01 3.33333333e-01 9.57464236e-01] [3.33333333e-01 6.66666667e-01 2.90797569e-01] [1.00000000e+00 4.58535136e-29 7.64478678e-01] [6.66666667e-01 3.33333333e-01 9.78120109e-02] [3.33333333e-01 6.66666667e-01 4.31145344e-01] [1.00000000e+00 4.94599697e-29 9.19187449e-01] [6.66666667e-01 3.33333333e-01 2.52520783e-01] [3.33333333e-01 6.66666667e-01 5.85854116e-01] [1.89458631e-30 1.22361904e-30 2.73992225e-02] [6.66666667e-01 3.33333333e-01 3.60732556e-01] [3.33333333e-01 6.66666667e-01 6.94065889e-01] [1.00000000e+00 6.28553782e-29 8.90101422e-01] [6.66666667e-01 3.33333333e-01 2.23434755e-01] [3.33333333e-01 6.66666667e-01 5.56768089e-01] [1.00000000e+00 4.22470575e-29 7.35175773e-01] [6.66666667e-01 3.33333333e-01 6.85091068e-02] [3.33333333e-01 6.66666667e-01 4.01842440e-01] [0.00000000e+00 5.15208018e-29 5.95427004e-01] [6.66666667e-01 3.33333333e-01 9.28760338e-01] [3.33333333e-01 6.66666667e-01 2.62093671e-01] [0.00000000e+00 3.65797693e-29 5.18096277e-01] [6.66666667e-01 3.33333333e-01 8.51429610e-01] [3.33333333e-01 6.66666667e-01 1.84762944e-01] [0.00000000e+00 3.55493532e-29 4.40764721e-01] [6.66666667e-01 3.33333333e-01 7.74098054e-01] [3.33333333e-01 6.66666667e-01 1.07431388e-01] [0.00000000e+00 2.18963408e-29 3.70799743e-01] [6.66666667e-01 3.33333333e-01 7.04133076e-01] [3.33333333e-01 6.66666667e-01 3.74664093e-02] [7.36945696e-30 2.00931127e-29 3.00808738e-01] [6.66666667e-01 3.33333333e-01 6.34142071e-01] [3.33333333e-01 6.66666667e-01 9.67475404e-01] [3.84341909e-30 9.91775435e-30 1.46104896e-01] [6.66666667e-01 3.33333333e-01 4.79438230e-01] [3.33333333e-01 6.66666667e-01 8.12771563e-01] [1.00000000e+00 6.80074584e-29 9.98456599e-01] [6.66666667e-01 3.33333333e-01 3.31789932e-01] [3.33333333e-01 6.66666667e-01 6.65123265e-01]] cellpar = Cell([[3.536040124386215, -8.317720564246722e-17, 1.9340668321153854e-15], [-1.7680200621931075, 3.06230057651955, -1.577919220185444e-15], [4.489312098057619e-14, -1.628805577080322e-14, 74.31445108501282]]) forces = [[ 7.61888704e-26 -2.76425773e-26 1.26120817e-10] [ 7.61891804e-26 -2.76428458e-26 1.26120817e-10] [ 7.61891804e-26 -2.76428458e-26 1.26120817e-10] [ 5.14157765e-25 -1.86545960e-25 8.51118195e-10] [ 5.14157765e-25 -1.86545960e-25 8.51118195e-10] [ 5.14157804e-25 -1.86545960e-25 8.51118195e-10] [-6.41177644e-25 2.32632372e-25 -1.06137821e-09] [-6.41175164e-25 2.32630225e-25 -1.06137821e-09] [-6.41175164e-25 2.32630225e-25 -1.06137821e-09] [ 2.20275730e-25 -7.99201146e-26 3.64636488e-10] [ 2.20275730e-25 -7.99201146e-26 3.64636488e-10] [ 2.20275730e-25 -7.99201146e-26 3.64636488e-10] [-3.91250889e-25 1.41953069e-25 -6.47662590e-10] [-3.91250889e-25 1.41953069e-25 -6.47662590e-10] [-3.91250889e-25 1.41953069e-25 -6.47662590e-10] [-7.84734517e-25 2.84716217e-25 -1.29902118e-09] [-7.84734517e-25 2.84716217e-25 -1.29902118e-09] [-7.84734517e-25 2.84716217e-25 -1.29902118e-09] [ 2.48322071e-25 -9.00958464e-26 4.11063387e-10] [ 2.48322071e-25 -9.00958464e-26 4.11063387e-10] [ 2.48322071e-25 -9.00958464e-26 4.11063387e-10] [-3.58871069e-25 1.30205071e-25 -5.94062207e-10] [-3.58871069e-25 1.30205071e-25 -5.94062207e-10] [-3.58871069e-25 1.30205071e-25 -5.94062207e-10] [-4.82532605e-25 1.75069991e-25 -7.98769356e-10] [-4.82532760e-25 1.75070125e-25 -7.98769356e-10] [-4.82531521e-25 1.75070125e-25 -7.98769356e-10] [ 6.32075178e-25 -2.29328581e-25 1.04631442e-09] [ 6.32075178e-25 -2.29328581e-25 1.04631442e-09] [ 6.32075178e-25 -2.29328581e-25 1.04631442e-09] [-3.28332756e-25 1.19125205e-25 -5.43510185e-10] [-3.28332756e-25 1.19125205e-25 -5.43510185e-10] [-3.28335235e-25 1.19127352e-25 -5.43510185e-10] [ 2.29268442e-24 -8.31828371e-25 3.79522698e-09] [ 2.29268442e-24 -8.31828371e-25 3.79522698e-09] [ 2.29268442e-24 -8.31828371e-25 3.79522698e-09] [-2.01613788e-25 7.31492163e-26 -3.33744182e-10] [-2.01613788e-25 7.31492163e-26 -3.33744182e-10] [-2.01613788e-25 7.31492163e-26 -3.33744182e-10] [-1.37542233e-26 4.99028697e-27 -2.27682446e-11] [-1.37542233e-26 4.99028697e-27 -2.27682446e-11] [-1.37542233e-26 4.99028697e-27 -2.27682446e-11] [ 1.02579358e-24 -3.72176909e-25 1.69806164e-09] [ 1.02579358e-24 -3.72176909e-25 1.69806164e-09] [ 1.02579482e-24 -3.72177983e-25 1.69806164e-09] [-1.96310222e-24 7.12249845e-25 -3.24964851e-09] [-1.96310222e-24 7.12249845e-25 -3.24964851e-09] [-1.96310222e-24 7.12249845e-25 -3.24964851e-09] [ 4.99483802e-26 -1.81221974e-26 8.26827446e-11] [ 4.99483802e-26 -1.81221974e-26 8.26827446e-11] [ 4.99483802e-26 -1.81221974e-26 8.26827446e-11] [ 1.05917004e-25 -3.84286507e-26 1.75331183e-10] [ 1.05917004e-25 -3.84286507e-26 1.75331183e-10] [ 1.05917004e-25 -3.84286507e-26 1.75331183e-10]] stress = [ 2.35234692e-11 2.35234692e-11 -1.18606579e-11 5.55809720e-27 -1.25180298e-26 -2.78050765e-27] energy per atom = -6.401371948669121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0