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 13:18:50 -125.215341 21.454425 BFGS: 1 13:18:50 -128.500748 21.580314 BFGS: 2 13:18:51 -131.536795 21.204695 BFGS: 3 13:18:51 -134.571437 20.852229 BFGS: 4 13:18:52 -137.608204 20.541209 BFGS: 5 13:18:52 -140.606582 20.175586 BFGS: 6 13:18:53 -143.544191 19.853566 BFGS: 7 13:18:53 -146.421501 19.537471 BFGS: 8 13:18:54 -149.247517 19.205364 BFGS: 9 13:18:54 -152.021502 18.888607 BFGS: 10 13:18:54 -154.736236 18.606949 BFGS: 11 13:18:55 -157.406843 18.254150 BFGS: 12 13:18:55 -160.023920 17.988507 BFGS: 13 13:18:55 -162.592287 17.718861 BFGS: 14 13:18:56 -165.109883 17.482915 BFGS: 15 13:18:57 -167.579181 17.252485 BFGS: 16 13:18:58 -170.001007 17.025500 BFGS: 17 13:18:58 -172.380137 16.799981 BFGS: 18 13:18:59 -174.717282 16.579795 BFGS: 19 13:19:00 -177.010713 16.359412 BFGS: 20 13:19:00 -179.265554 16.143716 BFGS: 21 13:19:01 -181.483027 15.928545 BFGS: 22 13:19:01 -183.663894 15.714833 BFGS: 23 13:19:01 -185.810459 15.503617 BFGS: 24 13:19:01 -187.923740 15.293164 BFGS: 25 13:19:02 -190.006505 15.085642 BFGS: 26 13:19:02 -192.057573 14.879270 BFGS: 27 13:19:02 -194.077531 14.674230 BFGS: 28 13:19:03 -196.067143 14.473142 BFGS: 29 13:19:03 -198.026094 14.270659 BFGS: 30 13:19:03 -199.956431 14.074352 BFGS: 31 13:19:04 -201.857071 13.876688 BFGS: 32 13:19:05 -203.728669 13.682295 BFGS: 33 13:19:05 -205.571506 13.490724 BFGS: 34 13:19:06 -207.385420 13.297894 BFGS: 35 13:19:06 -209.171952 13.113053 BFGS: 36 13:19:06 -210.929958 12.921659 BFGS: 37 13:19:06 -212.661881 12.740623 BFGS: 38 13:19:06 -214.365854 12.555228 BFGS: 39 13:19:06 -216.043390 12.375340 BFGS: 40 13:19:07 -217.694138 12.195362 BFGS: 41 13:19:07 -219.318776 12.018177 BFGS: 42 13:19:07 -220.917441 11.842319 BFGS: 43 13:19:07 -222.490523 11.668467 BFGS: 44 13:19:07 -224.038286 11.496275 BFGS: 45 13:19:07 -225.561045 11.325873 BFGS: 46 13:19:08 -227.059089 11.157177 BFGS: 47 13:19:08 -228.532713 10.990197 BFGS: 48 13:19:08 -229.982204 10.824902 BFGS: 49 13:19:08 -231.407847 10.661280 BFGS: 50 13:19:08 -232.809925 10.499311 BFGS: 51 13:19:09 -234.188717 10.338979 BFGS: 52 13:19:09 -235.544497 10.180266 BFGS: 53 13:19:09 -236.877539 10.023159 BFGS: 54 13:19:09 -238.188588 9.871713 BFGS: 55 13:19:09 -239.483933 9.822908 BFGS: 56 13:19:09 -240.770561 9.824122 BFGS: 57 13:19:09 -242.058367 9.822741 BFGS: 58 13:19:10 -243.342569 9.817709 BFGS: 59 13:19:10 -244.615272 9.809612 BFGS: 60 13:19:10 -245.871064 9.799648 BFGS: 61 13:19:11 -247.107692 9.790218 BFGS: 62 13:19:11 -248.326962 9.788101 BFGS: 63 13:19:11 -249.539700 9.793016 BFGS: 64 13:19:11 -250.752687 9.798412 BFGS: 65 13:19:12 -251.975483 9.810594 BFGS: 66 13:19:13 -253.178781 9.811669 BFGS: 67 13:19:13 -254.395533 9.824845 BFGS: 68 13:19:13 -255.621619 9.838577 BFGS: 69 13:19:13 -256.860834 9.851314 BFGS: 70 13:19:13 -258.178887 9.889110 BFGS: 71 13:19:13 -259.378052 9.876248 BFGS: 72 13:19:14 -260.586489 9.873910 BFGS: 73 13:19:14 -261.902703 9.893398 BFGS: 74 13:19:14 -263.147016 9.889537 BFGS: 75 13:19:14 -264.382586 9.886131 BFGS: 76 13:19:14 -265.635012 9.886235 BFGS: 77 13:19:14 -266.939576 9.892912 BFGS: 78 13:19:15 -268.228248 9.891526 BFGS: 79 13:19:15 -269.528159 9.887651 BFGS: 80 13:19:15 -270.835854 9.881923 BFGS: 81 13:19:15 -272.149896 9.874506 BFGS: 82 13:19:15 -273.469101 9.865548 BFGS: 83 13:19:15 -274.792321 9.855198 BFGS: 84 13:19:15 -276.118390 9.843603 BFGS: 85 13:19:16 -277.446286 9.830927 BFGS: 86 13:19:16 -278.774728 9.817240 BFGS: 87 13:19:16 -280.102368 9.802603 BFGS: 88 13:19:16 -281.427795 9.787063 BFGS: 89 13:19:16 -282.749555 9.770652 BFGS: 90 13:19:16 -284.066190 9.753377 BFGS: 91 13:19:16 -285.376322 9.735225 BFGS: 92 13:19:16 -286.678775 9.716149 BFGS: 93 13:19:17 -287.972713 9.696076 BFGS: 94 13:19:17 -289.257778 9.674903 BFGS: 95 13:19:17 -290.534176 9.652504 BFGS: 96 13:19:17 -291.802664 9.628735 BFGS: 97 13:19:17 -293.064440 9.603444 BFGS: 98 13:19:17 -294.320945 9.576482 BFGS: 99 13:19:17 -295.573630 9.547704 BFGS: 100 13:19:17 -296.823764 9.516973 BFGS: 101 13:19:18 -298.072328 9.484159 BFGS: 102 13:19:18 -299.319989 9.449127 BFGS: 103 13:19:18 -300.567145 9.411734 BFGS: 104 13:19:18 -301.813966 9.371811 BFGS: 105 13:19:18 -303.060423 9.329162 BFGS: 106 13:19:18 -304.306280 9.283543 BFGS: 107 13:19:18 -305.551055 9.234648 BFGS: 108 13:19:18 -306.793938 9.182090 BFGS: 109 13:19:19 -308.031331 9.129752 BFGS: 110 13:19:20 -309.253253 9.072348 BFGS: 111 13:19:20 -310.455964 9.009273 BFGS: 112 13:19:20 -311.629021 8.940131 BFGS: 113 13:19:21 -312.757857 8.863791 BFGS: 114 13:19:21 -313.832536 8.780376 BFGS: 115 13:19:21 -314.868478 8.702239 BFGS: 116 13:19:21 -315.870984 8.624222 BFGS: 117 13:19:21 -316.852024 8.536055 BFGS: 118 13:19:21 -317.827152 8.439184 BFGS: 119 13:19:22 -318.804670 8.333954 BFGS: 120 13:19:22 -319.789200 8.219713 BFGS: 121 13:19:22 -320.784797 8.095429 BFGS: 122 13:19:22 -321.785981 7.969490 BFGS: 123 13:19:23 -322.817433 7.850830 BFGS: 124 13:19:23 -323.833651 7.723671 BFGS: 125 13:19:23 -324.816576 7.584849 BFGS: 126 13:19:23 -325.753095 7.433011 BFGS: 127 13:19:24 -326.635792 7.268756 BFGS: 128 13:19:24 -327.462981 7.094346 BFGS: 129 13:19:24 -328.237484 6.912831 BFGS: 130 13:19:24 -328.964636 6.727037 BFGS: 131 13:19:24 -329.650497 6.538925 BFGS: 132 13:19:24 -330.300759 6.349477 BFGS: 133 13:19:24 -330.920322 6.423004 BFGS: 134 13:19:25 -331.513258 6.516452 BFGS: 135 13:19:25 -332.082937 6.609195 BFGS: 136 13:19:25 -332.632177 6.697134 BFGS: 137 13:19:25 -333.163364 6.776868 BFGS: 138 13:19:25 -333.678542 6.845399 BFGS: 139 13:19:25 -334.179464 6.899950 BFGS: 140 13:19:25 -334.667632 6.937895 BFGS: 141 13:19:26 -335.144318 7.058851 BFGS: 142 13:19:26 -335.610589 7.204121 BFGS: 143 13:19:26 -336.067259 7.331806 BFGS: 144 13:19:26 -336.513741 7.435929 BFGS: 145 13:19:26 -336.952784 7.505900 BFGS: 146 13:19:26 -337.385349 7.546126 BFGS: 147 13:19:26 -337.811631 7.558924 BFGS: 148 13:19:26 -338.231749 7.546148 BFGS: 149 13:19:26 -338.645842 7.509501 BFGS: 150 13:19:26 -339.054156 7.450300 BFGS: 151 13:19:26 -339.457209 7.368854 BFGS: 152 13:19:26 -339.855986 7.263379 BFGS: 153 13:19:27 -340.252080 7.128223 BFGS: 154 13:19:27 -340.647731 6.950838 BFGS: 155 13:19:27 -341.045655 6.705989 BFGS: 156 13:19:27 -341.447800 6.410827 BFGS: 157 13:19:27 -341.838087 5.864297 BFGS: 158 13:19:27 -342.199582 6.099679 BFGS: 159 13:19:27 -342.533433 5.914967 BFGS: 160 13:19:28 -342.973061 5.116534 BFGS: 161 13:19:28 -343.363282 3.786293 BFGS: 162 13:19:28 -343.655272 4.132314 BFGS: 163 13:19:28 -343.971246 3.981489 BFGS: 164 13:19:28 -344.182897 4.245559 BFGS: 165 13:19:28 -344.443372 4.470894 BFGS: 166 13:19:28 -344.610833 4.027272 BFGS: 167 13:19:29 -344.718391 2.990267 BFGS: 168 13:19:29 -344.835184 1.499334 BFGS: 169 13:19:29 -344.921648 1.344125 BFGS: 170 13:19:29 -344.982272 1.194535 BFGS: 171 13:19:29 -345.010572 1.027279 BFGS: 172 13:19:29 -345.039860 0.915188 BFGS: 173 13:19:29 -345.043119 0.898067 BFGS: 174 13:19:30 -345.047898 1.023108 BFGS: 175 13:19:30 -345.049253 0.942508 BFGS: 176 13:19:30 -345.052436 0.941125 BFGS: 177 13:19:30 -345.054558 0.937568 BFGS: 178 13:19:30 -345.061135 0.920949 BFGS: 179 13:19:30 -345.067732 0.875993 BFGS: 180 13:19:30 -345.075097 0.794415 BFGS: 181 13:19:30 -345.080082 0.765855 BFGS: 182 13:19:30 -345.084495 0.773073 BFGS: 183 13:19:30 -345.088489 0.757029 BFGS: 184 13:19:30 -345.092472 0.751795 BFGS: 185 13:19:30 -345.094866 0.734898 BFGS: 186 13:19:30 -345.096416 0.727351 BFGS: 187 13:19:31 -345.097061 0.713058 BFGS: 188 13:19:31 -345.098044 0.701943 BFGS: 189 13:19:31 -345.098528 0.708579 BFGS: 190 13:19:31 -345.100934 0.741708 BFGS: 191 13:19:31 -345.104935 0.807415 BFGS: 192 13:19:31 -345.116941 0.933621 BFGS: 193 13:19:31 -345.141238 1.122987 BFGS: 194 13:19:31 -345.189778 1.238409 BFGS: 195 13:19:31 -345.254819 1.019123 BFGS: 196 13:19:31 -345.313143 0.680608 BFGS: 197 13:19:31 -345.346637 0.488159 BFGS: 198 13:19:32 -345.364073 0.482965 BFGS: 199 13:19:32 -345.377284 0.529237 BFGS: 200 13:19:32 -345.386897 0.597926 BFGS: 201 13:19:33 -345.399418 0.820983 BFGS: 202 13:19:33 -345.400582 0.830581 BFGS: 203 13:19:33 -345.402657 0.870171 BFGS: 204 13:19:33 -345.403260 0.873845 BFGS: 205 13:19:33 -345.407390 0.866360 BFGS: 206 13:19:33 -345.415894 0.830602 BFGS: 207 13:19:33 -345.433334 0.736034 BFGS: 208 13:19:33 -345.465743 0.687414 BFGS: 209 13:19:34 -345.505886 0.616541 BFGS: 210 13:19:34 -345.531478 0.513470 BFGS: 211 13:19:34 -345.537292 0.432094 BFGS: 212 13:19:34 -345.538449 0.437070 BFGS: 213 13:19:34 -345.539002 0.474385 BFGS: 214 13:19:34 -345.539134 0.501870 BFGS: 215 13:19:34 -345.539545 0.605567 BFGS: 216 13:19:34 -345.539883 0.657275 BFGS: 217 13:19:34 -345.541333 0.795238 BFGS: 218 13:19:34 -345.544423 0.963854 BFGS: 219 13:19:35 -345.552350 1.194942 BFGS: 220 13:19:35 -345.568261 1.362720 BFGS: 221 13:19:35 -345.585657 1.203930 BFGS: 222 13:19:35 -345.597582 0.889386 BFGS: 223 13:19:35 -345.610529 0.496329 BFGS: 224 13:19:35 -345.615493 0.299659 BFGS: 225 13:19:35 -345.616092 0.348249 BFGS: 226 13:19:35 -345.616316 0.366010 BFGS: 227 13:19:35 -345.619779 0.460894 BFGS: 228 13:19:35 -345.625003 0.465139 BFGS: 229 13:19:35 -345.632654 0.500282 BFGS: 230 13:19:35 -345.636701 0.468921 BFGS: 231 13:19:35 -345.643061 0.465064 BFGS: 232 13:19:35 -345.649988 0.448572 BFGS: 233 13:19:35 -345.659972 0.611245 BFGS: 234 13:19:35 -345.663159 0.342440 BFGS: 235 13:19:35 -345.666626 0.146199 BFGS: 236 13:19:35 -345.667028 0.149519 BFGS: 237 13:19:35 -345.667142 0.149088 BFGS: 238 13:19:35 -345.667510 0.155725 BFGS: 239 13:19:35 -345.667810 0.164759 BFGS: 240 13:19:36 -345.668981 0.174463 BFGS: 241 13:19:36 -345.670707 0.190413 BFGS: 242 13:19:36 -345.672817 0.171780 BFGS: 243 13:19:36 -345.673872 0.078037 BFGS: 244 13:19:36 -345.674074 0.012411 BFGS: 245 13:19:36 -345.674085 0.000875 BFGS: 246 13:19:36 -345.674085 0.000136 BFGS: 247 13:19:36 -345.674085 0.000026 BFGS: 248 13:19:36 -345.674085 0.000006 BFGS: 249 13:19:36 -345.674085 0.000000 BFGS: 250 13:19:36 -345.674085 0.000000 BFGS: 251 13:19:36 -345.674085 0.000000 BFGS: 252 13:19:37 -345.674085 0.000000 Minimization converged after 252 steps. Maximum force component: 8.915306270175565e-09 eV/Angstrom Maximum stress component: 5.034145777263909e-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 = [[2.39637646e-30 0.00000000e+00 1.75167634e-01] [6.66666667e-01 3.33333333e-01 5.08500968e-01] [3.33333333e-01 6.66666667e-01 8.41834301e-01] [4.58138675e-30 0.00000000e+00 3.28443728e-01] [6.66666667e-01 3.33333333e-01 6.61777062e-01] [3.33333333e-01 6.66666667e-01 9.95110395e-01] [0.00000000e+00 0.00000000e+00 3.98445832e-01] [6.66666667e-01 3.33333333e-01 7.31779165e-01] [3.33333333e-01 6.66666667e-01 6.51124986e-02] [0.00000000e+00 0.00000000e+00 4.69844540e-01] [6.66666667e-01 3.33333333e-01 8.03177873e-01] [3.33333333e-01 6.66666667e-01 1.36511206e-01] [0.00000000e+00 0.00000000e+00 5.47166888e-01] [6.66666667e-01 3.33333333e-01 8.80500221e-01] [3.33333333e-01 6.66666667e-01 2.13833555e-01] [0.00000000e+00 0.00000000e+00 6.24130912e-01] [6.66666667e-01 3.33333333e-01 9.57464246e-01] [3.33333333e-01 6.66666667e-01 2.90797579e-01] [1.00000000e+00 0.00000000e+00 7.64478687e-01] [6.66666667e-01 3.33333333e-01 9.78120208e-02] [3.33333333e-01 6.66666667e-01 4.31145354e-01] [1.00000000e+00 0.00000000e+00 9.19187459e-01] [6.66666667e-01 3.33333333e-01 2.52520792e-01] [3.33333333e-01 6.66666667e-01 5.85854126e-01] [0.00000000e+00 2.57604009e-31 2.73992324e-02] [6.66666667e-01 3.33333333e-01 3.60732566e-01] [3.33333333e-01 6.66666667e-01 6.94065899e-01] [1.00000000e+00 0.00000000e+00 8.90101432e-01] [6.66666667e-01 3.33333333e-01 2.23434765e-01] [3.33333333e-01 6.66666667e-01 5.56768098e-01] [1.00000000e+00 0.00000000e+00 7.35175783e-01] [6.66666667e-01 3.33333333e-01 6.85091167e-02] [3.33333333e-01 6.66666667e-01 4.01842450e-01] [0.00000000e+00 0.00000000e+00 5.95427014e-01] [6.66666667e-01 3.33333333e-01 9.28760347e-01] [3.33333333e-01 6.66666667e-01 2.62093681e-01] [0.00000000e+00 0.00000000e+00 5.18096287e-01] [6.66666667e-01 3.33333333e-01 8.51429620e-01] [3.33333333e-01 6.66666667e-01 1.84762953e-01] [0.00000000e+00 0.00000000e+00 4.40764731e-01] [6.66666667e-01 3.33333333e-01 7.74098064e-01] [3.33333333e-01 6.66666667e-01 1.07431398e-01] [0.00000000e+00 0.00000000e+00 3.70799753e-01] [6.66666667e-01 3.33333333e-01 7.04133086e-01] [3.33333333e-01 6.66666667e-01 3.74664192e-02] [0.00000000e+00 0.00000000e+00 3.00808747e-01] [6.66666667e-01 3.33333333e-01 6.34142081e-01] [3.33333333e-01 6.66666667e-01 9.67475414e-01] [3.02436923e-30 0.00000000e+00 1.46104906e-01] [6.66666667e-01 3.33333333e-01 4.79438239e-01] [3.33333333e-01 6.66666667e-01 8.12771573e-01] [1.00000000e+00 0.00000000e+00 9.98456609e-01] [6.66666667e-01 3.33333333e-01 3.31789942e-01] [3.33333333e-01 6.66666667e-01 6.65123275e-01]] cellpar = Cell([[3.53604012437522, 2.4722328910962896e-17, 1.9060310290579176e-15], [-1.76802006218761, 3.062300576510025, -1.5498829426790707e-15], [4.42573959735389e-14, -1.592101802237323e-14, 74.31445108560203]]) forces = [[-7.22489620e-25 2.59906170e-25 -1.21316264e-09] [-7.22489620e-25 2.59906170e-25 -1.21316264e-09] [-7.22489620e-25 2.59906170e-25 -1.21316264e-09] [-1.77542006e-25 6.38684093e-26 -2.98118234e-10] [-1.77542006e-25 6.38684093e-26 -2.98118234e-10] [-1.77542006e-25 6.38684093e-26 -2.98118234e-10] [ 3.51148992e-24 -1.26320493e-24 5.89631508e-09] [ 3.51149487e-24 -1.26320923e-24 5.89631508e-09] [ 3.51148744e-24 -1.26320493e-24 5.89631508e-09] [-1.17211099e-24 4.21651564e-25 -1.96814076e-09] [-1.17211099e-24 4.21651564e-25 -1.96814076e-09] [-1.17211099e-24 4.21651564e-25 -1.96814076e-09] [ 8.15861268e-25 -2.93495396e-25 1.36994690e-09] [ 8.15861268e-25 -2.93495396e-25 1.36994690e-09] [ 8.15861268e-25 -2.93495396e-25 1.36994690e-09] [ 1.38556688e-24 -4.98439523e-25 2.32656351e-09] [ 1.38556688e-24 -4.98439523e-25 2.32656351e-09] [ 1.38556688e-24 -4.98439523e-25 2.32656351e-09] [-6.74341443e-25 2.42585494e-25 -1.13231502e-09] [-6.74341443e-25 2.42585494e-25 -1.13231502e-09] [-6.74341443e-25 2.42585494e-25 -1.13231502e-09] [ 8.67734703e-25 -3.12156184e-25 1.45704976e-09] [ 8.67734703e-25 -3.12156184e-25 1.45704976e-09] [ 8.67734703e-25 -3.12156184e-25 1.45704976e-09] [ 9.33474201e-25 -3.35805107e-25 1.56743571e-09] [ 9.33474201e-25 -3.35805107e-25 1.56743571e-09] [ 9.33474201e-25 -3.35805107e-25 1.56743571e-09] [-6.19519398e-25 2.22863982e-25 -1.04026102e-09] [-6.19519398e-25 2.22863982e-25 -1.04026102e-09] [-6.19519398e-25 2.22863982e-25 -1.04026102e-09] [ 4.39690125e-25 -1.58172758e-25 7.38302143e-10] [ 4.39690125e-25 -1.58172758e-25 7.38302143e-10] [ 4.39690125e-25 -1.58172758e-25 7.38302143e-10] [-5.30944162e-24 1.91000202e-24 -8.91530627e-09] [-5.30944162e-24 1.91000202e-24 -8.91530627e-09] [-5.30944162e-24 1.91000202e-24 -8.91530627e-09] [-2.69348803e-25 9.68896796e-26 -4.52291534e-10] [-2.69348803e-25 9.68896796e-26 -4.52291534e-10] [-2.69348803e-25 9.68896796e-26 -4.52291534e-10] [ 6.20957784e-25 -2.23381423e-25 1.04267628e-09] [ 6.20957784e-25 -2.23381423e-25 1.04267628e-09] [ 6.20957784e-25 -2.23381423e-25 1.04267628e-09] [-1.59838209e-24 5.74995384e-25 -2.68392294e-09] [-1.59838457e-24 5.74995384e-25 -2.68392294e-09] [-1.59838205e-24 5.74995384e-25 -2.68392294e-09] [ 3.47072498e-24 -1.24854781e-24 5.82783999e-09] [ 3.47072498e-24 -1.24854781e-24 5.82783999e-09] [ 3.47072498e-24 -1.24854781e-24 5.82783999e-09] [ 8.90998497e-25 -3.20521792e-25 1.49613795e-09] [ 8.90998497e-25 -3.20521792e-25 1.49613795e-09] [ 8.91003456e-25 -3.20521792e-25 1.49613795e-09] [-2.39334106e-24 8.60973699e-25 -4.01875734e-09] [-2.39333982e-24 8.60972626e-25 -4.01875734e-09] [-2.39333982e-24 8.60972626e-25 -4.01875734e-09]] stress = [-5.03414578e-11 -5.03414578e-11 -2.09020067e-11 -1.00495729e-26 3.29170088e-26 -4.81391501e-27] energy per atom = -6.401371948669143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0