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 16:02:15 -125.215341 21.4544 BFGS: 1 16:02:15 -128.500748 21.5803 BFGS: 2 16:02:15 -131.536795 21.2047 BFGS: 3 16:02:15 -134.571437 20.8522 BFGS: 4 16:02:16 -137.608204 20.5412 BFGS: 5 16:02:16 -140.606582 20.1756 BFGS: 6 16:02:16 -143.544191 19.8536 BFGS: 7 16:02:16 -146.421501 19.5375 BFGS: 8 16:02:16 -149.247517 19.2054 BFGS: 9 16:02:16 -152.021502 18.8886 BFGS: 10 16:02:16 -154.736236 18.6069 BFGS: 11 16:02:16 -157.406843 18.2541 BFGS: 12 16:02:16 -160.023920 17.9885 BFGS: 13 16:02:16 -162.592287 17.7189 BFGS: 14 16:02:17 -165.109883 17.4829 BFGS: 15 16:02:17 -167.579181 17.2525 BFGS: 16 16:02:17 -170.001007 17.0255 BFGS: 17 16:02:17 -172.380137 16.8000 BFGS: 18 16:02:17 -174.717282 16.5798 BFGS: 19 16:02:17 -177.010713 16.3594 BFGS: 20 16:02:17 -179.265554 16.1437 BFGS: 21 16:02:17 -181.483027 15.9285 BFGS: 22 16:02:17 -183.663894 15.7148 BFGS: 23 16:02:18 -185.810459 15.5036 BFGS: 24 16:02:18 -187.923740 15.2932 BFGS: 25 16:02:18 -190.006505 15.0856 BFGS: 26 16:02:18 -192.057573 14.8793 BFGS: 27 16:02:18 -194.077531 14.6742 BFGS: 28 16:02:18 -196.067143 14.4731 BFGS: 29 16:02:18 -198.026094 14.2707 BFGS: 30 16:02:18 -199.956431 14.0744 BFGS: 31 16:02:18 -201.857071 13.8767 BFGS: 32 16:02:18 -203.728669 13.6823 BFGS: 33 16:02:18 -205.571506 13.4907 BFGS: 34 16:02:19 -207.385420 13.2979 BFGS: 35 16:02:19 -209.171952 13.1131 BFGS: 36 16:02:19 -210.929958 12.9217 BFGS: 37 16:02:19 -212.661881 12.7406 BFGS: 38 16:02:19 -214.365854 12.5552 BFGS: 39 16:02:19 -216.043390 12.3753 BFGS: 40 16:02:19 -217.694138 12.1954 BFGS: 41 16:02:19 -219.318776 12.0182 BFGS: 42 16:02:19 -220.917441 11.8423 BFGS: 43 16:02:19 -222.490523 11.6685 BFGS: 44 16:02:19 -224.038286 11.4963 BFGS: 45 16:02:19 -225.561045 11.3259 BFGS: 46 16:02:19 -227.059089 11.1572 BFGS: 47 16:02:19 -228.532713 10.9902 BFGS: 48 16:02:19 -229.982204 10.8249 BFGS: 49 16:02:19 -231.407847 10.6613 BFGS: 50 16:02:19 -232.809925 10.4993 BFGS: 51 16:02:19 -234.188717 10.3390 BFGS: 52 16:02:19 -235.544497 10.1803 BFGS: 53 16:02:19 -236.877539 10.0232 BFGS: 54 16:02:19 -238.188588 9.8717 BFGS: 55 16:02:19 -239.483933 9.8229 BFGS: 56 16:02:20 -240.770561 9.8241 BFGS: 57 16:02:20 -242.058367 9.8227 BFGS: 58 16:02:20 -243.342569 9.8177 BFGS: 59 16:02:20 -244.615272 9.8096 BFGS: 60 16:02:20 -245.871064 9.7996 BFGS: 61 16:02:20 -247.107692 9.7902 BFGS: 62 16:02:20 -248.326962 9.7881 BFGS: 63 16:02:20 -249.539700 9.7930 BFGS: 64 16:02:20 -250.752687 9.7984 BFGS: 65 16:02:20 -251.975483 9.8106 BFGS: 66 16:02:20 -253.178781 9.8117 BFGS: 67 16:02:20 -254.395533 9.8248 BFGS: 68 16:02:20 -255.621619 9.8386 BFGS: 69 16:02:20 -256.860834 9.8513 BFGS: 70 16:02:21 -258.178887 9.8891 BFGS: 71 16:02:21 -259.378052 9.8762 BFGS: 72 16:02:21 -260.586489 9.8739 BFGS: 73 16:02:21 -261.902703 9.8934 BFGS: 74 16:02:21 -263.147016 9.8895 BFGS: 75 16:02:21 -264.382586 9.8861 BFGS: 76 16:02:21 -265.635012 9.8862 BFGS: 77 16:02:21 -266.939576 9.8929 BFGS: 78 16:02:21 -268.228248 9.8915 BFGS: 79 16:02:21 -269.528159 9.8877 BFGS: 80 16:02:21 -270.835854 9.8819 BFGS: 81 16:02:21 -272.149896 9.8745 BFGS: 82 16:02:22 -273.469101 9.8655 BFGS: 83 16:02:22 -274.792321 9.8552 BFGS: 84 16:02:22 -276.118390 9.8436 BFGS: 85 16:02:22 -277.446286 9.8309 BFGS: 86 16:02:22 -278.774728 9.8172 BFGS: 87 16:02:22 -280.102367 9.8026 BFGS: 88 16:02:22 -281.427794 9.7871 BFGS: 89 16:02:22 -282.749554 9.7707 BFGS: 90 16:02:22 -284.066189 9.7534 BFGS: 91 16:02:22 -285.376322 9.7352 BFGS: 92 16:02:23 -286.678775 9.7161 BFGS: 93 16:02:23 -287.972713 9.6961 BFGS: 94 16:02:23 -289.257779 9.6749 BFGS: 95 16:02:23 -290.534176 9.6525 BFGS: 96 16:02:23 -291.802665 9.6287 BFGS: 97 16:02:23 -293.064441 9.6034 BFGS: 98 16:02:23 -294.320947 9.5765 BFGS: 99 16:02:23 -295.573631 9.5477 BFGS: 100 16:02:24 -296.823766 9.5170 BFGS: 101 16:02:24 -298.072329 9.4842 BFGS: 102 16:02:24 -299.319991 9.4491 BFGS: 103 16:02:24 -300.567147 9.4117 BFGS: 104 16:02:24 -301.813968 9.3718 BFGS: 105 16:02:24 -303.060424 9.3292 BFGS: 106 16:02:24 -304.306281 9.2835 BFGS: 107 16:02:24 -305.551056 9.2346 BFGS: 108 16:02:24 -306.793939 9.1821 BFGS: 109 16:02:24 -308.031333 9.1298 BFGS: 110 16:02:24 -309.253256 9.0723 BFGS: 111 16:02:24 -310.455968 9.0093 BFGS: 112 16:02:24 -311.629028 8.9401 BFGS: 113 16:02:24 -312.757869 8.8638 BFGS: 114 16:02:24 -313.832555 8.7804 BFGS: 115 16:02:24 -314.868502 8.7022 BFGS: 116 16:02:25 -315.871014 8.6242 BFGS: 117 16:02:25 -316.852062 8.5361 BFGS: 118 16:02:25 -317.827197 8.4392 BFGS: 119 16:02:25 -318.804724 8.3340 BFGS: 120 16:02:25 -319.789265 8.2197 BFGS: 121 16:02:25 -320.784874 8.0954 BFGS: 122 16:02:25 -321.786069 7.9695 BFGS: 123 16:02:25 -322.817542 7.8508 BFGS: 124 16:02:25 -323.833772 7.7237 BFGS: 125 16:02:25 -324.816703 7.5848 BFGS: 126 16:02:25 -325.753224 7.4330 BFGS: 127 16:02:25 -326.635918 7.2688 BFGS: 128 16:02:25 -327.463103 7.0943 BFGS: 129 16:02:25 -328.237600 6.9128 BFGS: 130 16:02:25 -328.964747 6.7270 BFGS: 131 16:02:25 -329.650605 6.5389 BFGS: 132 16:02:25 -330.300864 6.3495 BFGS: 133 16:02:26 -330.920425 6.4229 BFGS: 134 16:02:26 -331.513360 6.5164 BFGS: 135 16:02:26 -332.083038 6.6091 BFGS: 136 16:02:26 -332.632278 6.6971 BFGS: 137 16:02:26 -333.163465 6.7768 BFGS: 138 16:02:26 -333.678642 6.8453 BFGS: 139 16:02:26 -334.179563 6.8999 BFGS: 140 16:02:26 -334.667730 6.9378 BFGS: 141 16:02:26 -335.144416 7.0588 BFGS: 142 16:02:26 -335.610685 7.2040 BFGS: 143 16:02:26 -336.067355 7.3317 BFGS: 144 16:02:26 -336.513836 7.4358 BFGS: 145 16:02:27 -336.952876 7.5058 BFGS: 146 16:02:27 -337.385437 7.5460 BFGS: 147 16:02:27 -337.811712 7.5588 BFGS: 148 16:02:27 -338.231824 7.5461 BFGS: 149 16:02:27 -338.645909 7.5094 BFGS: 150 16:02:27 -339.054213 7.4502 BFGS: 151 16:02:27 -339.457256 7.3688 BFGS: 152 16:02:27 -339.856022 7.2633 BFGS: 153 16:02:27 -340.252105 7.1282 BFGS: 154 16:02:27 -340.647745 6.9509 BFGS: 155 16:02:27 -341.045659 6.7062 BFGS: 156 16:02:27 -341.447799 6.4111 BFGS: 157 16:02:27 -341.838083 5.8651 BFGS: 158 16:02:27 -342.199642 6.1002 BFGS: 159 16:02:28 -342.533518 5.9152 BFGS: 160 16:02:28 -342.973161 5.1168 BFGS: 161 16:02:28 -343.363516 3.7859 BFGS: 162 16:02:28 -343.655646 4.1313 BFGS: 163 16:02:28 -343.971642 3.9813 BFGS: 164 16:02:28 -344.183031 4.2452 BFGS: 165 16:02:28 -344.443440 4.4704 BFGS: 166 16:02:28 -344.610816 4.0269 BFGS: 167 16:02:28 -344.718279 2.9908 BFGS: 168 16:02:28 -344.835110 1.5006 BFGS: 169 16:02:28 -344.921512 1.3428 BFGS: 170 16:02:28 -344.982198 1.1953 BFGS: 171 16:02:28 -345.010451 1.0275 BFGS: 172 16:02:28 -345.040128 0.9148 BFGS: 173 16:02:28 -345.043588 0.8970 BFGS: 174 16:02:28 -345.049070 1.0343 BFGS: 175 16:02:28 -345.050736 0.9546 BFGS: 176 16:02:29 -345.054990 0.9391 BFGS: 177 16:02:29 -345.058188 0.9470 BFGS: 178 16:02:29 -345.066987 0.9482 BFGS: 179 16:02:29 -345.076419 0.9008 BFGS: 180 16:02:29 -345.086910 0.8056 BFGS: 181 16:02:29 -345.094323 0.7637 BFGS: 182 16:02:29 -345.100718 0.7756 BFGS: 183 16:02:29 -345.106643 0.7585 BFGS: 184 16:02:29 -345.112563 0.7645 BFGS: 185 16:02:29 -345.116540 0.6798 BFGS: 186 16:02:29 -345.119074 0.6635 BFGS: 187 16:02:29 -345.120354 0.6730 BFGS: 188 16:02:29 -345.121795 0.6845 BFGS: 189 16:02:29 -345.122765 0.6902 BFGS: 190 16:02:29 -345.127941 0.7397 BFGS: 191 16:02:30 -345.135767 0.8469 BFGS: 192 16:02:30 -345.158512 0.9773 BFGS: 193 16:02:30 -345.199268 1.0877 BFGS: 194 16:02:30 -345.264679 1.0917 BFGS: 195 16:02:30 -345.328654 0.8852 BFGS: 196 16:02:30 -345.370842 0.5631 BFGS: 197 16:02:30 -345.391547 0.5251 BFGS: 198 16:02:30 -345.406476 0.5254 BFGS: 199 16:02:30 -345.416130 0.5151 BFGS: 200 16:02:30 -345.457714 0.6979 BFGS: 201 16:02:30 -345.467720 0.6889 BFGS: 202 16:02:30 -345.501304 0.7445 BFGS: 203 16:02:30 -345.519182 0.5696 BFGS: 204 16:02:30 -345.530652 0.4391 BFGS: 205 16:02:30 -345.533573 0.4409 BFGS: 206 16:02:31 -345.535208 0.4333 BFGS: 207 16:02:31 -345.535927 0.4308 BFGS: 208 16:02:31 -345.536700 0.4341 BFGS: 209 16:02:31 -345.536927 0.4311 BFGS: 210 16:02:31 -345.538999 0.4270 BFGS: 211 16:02:31 -345.542108 0.4843 BFGS: 212 16:02:31 -345.551561 0.6471 BFGS: 213 16:02:31 -345.569475 0.8097 BFGS: 214 16:02:31 -345.588890 0.9220 BFGS: 215 16:02:31 -345.626728 0.7746 BFGS: 216 16:02:31 -345.658079 0.3632 BFGS: 217 16:02:31 -345.656723 0.4267 BFGS: 218 16:02:31 -345.663845 0.2184 BFGS: 219 16:02:31 -345.664360 0.2159 BFGS: 220 16:02:31 -345.664605 0.2104 BFGS: 221 16:02:31 -345.665692 0.1904 BFGS: 222 16:02:31 -345.666927 0.2107 BFGS: 223 16:02:31 -345.669431 0.2209 BFGS: 224 16:02:32 -345.671821 0.1597 BFGS: 225 16:02:32 -345.673198 0.1011 BFGS: 226 16:02:32 -345.673498 0.0758 BFGS: 227 16:02:32 -345.673548 0.0657 BFGS: 228 16:02:32 -345.673572 0.0601 BFGS: 229 16:02:32 -345.673584 0.0575 BFGS: 230 16:02:32 -345.673590 0.0604 BFGS: 231 16:02:32 -345.673594 0.0656 BFGS: 232 16:02:32 -345.673595 0.0661 BFGS: 233 16:02:32 -345.673603 0.0764 BFGS: 234 16:02:32 -345.673618 0.0879 BFGS: 235 16:02:32 -345.673661 0.1052 BFGS: 236 16:02:32 -345.673746 0.1182 BFGS: 237 16:02:32 -345.673888 0.1093 BFGS: 238 16:02:32 -345.674023 0.0644 BFGS: 239 16:02:32 -345.674077 0.0166 BFGS: 240 16:02:32 -345.674085 0.0014 BFGS: 241 16:02:32 -345.674085 0.0003 BFGS: 242 16:02:32 -345.674085 0.0000 BFGS: 243 16:02:32 -345.674085 0.0000 BFGS: 244 16:02:33 -345.674085 0.0000 BFGS: 245 16:02:33 -345.674085 0.0000 BFGS: 246 16:02:33 -345.674085 0.0000 BFGS: 247 16:02:33 -345.674085 0.0000 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