element(s): ['C', 'Si'] AFLOW prototype label: AB_hP42_156_7a7b7c_7a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0948', '17.16993', '0.035795695', '0.75001146', '0.17865604', '0.89293731', '0.32151123', '0.60722224', '0.46436731', '0', '0.71427542', '0.57142009', '0.85713501', '0.14284678', '0.42856204', '0.28570317', '0.7023923', '0.94047795', '0.84518945', '0.51190629', '0.41662026', '0.22619687', '0.13090658', '0.66665864', '0.80948712', '0.476198', '0.095200242', '0.9047721', '0.19048242', '0.38091508', '0.083336502', '0.98804706', '0.79762317', '0.6547704', '0.55947403', '0.36905128', '0.27376468', '0.33333903', '0.2380573', '0.047625475', '0.52377299', '0.61905942', '0.76189207', '0.95234763'] 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', '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'] representative atom coordinates = [[0. 0. 0.0357957 ] [0. 0. 0.75001146] [0. 0. 0.17865604] [0. 0. 0.89293731] [0. 0. 0.32151123] [0. 0. 0.60722224] [0. 0. 0.46436731] [0.33333333 0.66666667 0.7023923 ] [0.33333333 0.66666667 0.94047795] [0.33333333 0.66666667 0.84518945] [0.33333333 0.66666667 0.51190629] [0.33333333 0.66666667 0.41662026] [0.33333333 0.66666667 0.22619687] [0.33333333 0.66666667 0.13090658] [0.66666667 0.33333333 0.0833365 ] [0.66666667 0.33333333 0.98804706] [0.66666667 0.33333333 0.79762317] [0.66666667 0.33333333 0.6547704 ] [0.66666667 0.33333333 0.55947403] [0.66666667 0.33333333 0.36905128] [0.66666667 0.33333333 0.27376468] [0. 0. 0. ] [0. 0. 0.71427542] [0. 0. 0.57142009] [0. 0. 0.85713501] [0. 0. 0.14284678] [0. 0. 0.42856204] [0. 0. 0.28570317] [0.33333333 0.66666667 0.66665864] [0.33333333 0.66666667 0.80948712] [0.33333333 0.66666667 0.476198 ] [0.33333333 0.66666667 0.09520024] [0.33333333 0.66666667 0.9047721 ] [0.33333333 0.66666667 0.19048242] [0.33333333 0.66666667 0.38091508] [0.66666667 0.33333333 0.33333903] [0.66666667 0.33333333 0.2380573 ] [0.66666667 0.33333333 0.04762548] [0.66666667 0.33333333 0.52377299] [0.66666667 0.33333333 0.61905942] [0.66666667 0.33333333 0.76189207] [0.66666667 0.33333333 0.95234763]] spacegroup = 156 cell = [[3.0948, 0, 0], [-1.5474, 2.6801754196321, 0], [0, 0, 53.1375]] ========================================= Step Time Energy fmax BFGS: 0 11:53:19 -97.019115 21.391665 BFGS: 1 11:53:20 -100.226902 21.285910 BFGS: 2 11:53:20 -103.233377 20.673987 BFGS: 3 11:53:20 -106.288052 20.317466 BFGS: 4 11:53:20 -109.279495 19.926775 BFGS: 5 11:53:20 -112.206683 19.531630 BFGS: 6 11:53:20 -115.077239 19.170757 BFGS: 7 11:53:20 -117.885827 18.788193 BFGS: 8 11:53:20 -120.630807 18.446114 BFGS: 9 11:53:20 -123.327215 18.106172 BFGS: 10 11:53:20 -125.963594 17.780602 BFGS: 11 11:53:20 -128.543021 17.466025 BFGS: 12 11:53:20 -131.067111 17.157846 BFGS: 13 11:53:20 -133.541213 16.849149 BFGS: 14 11:53:20 -135.961844 16.551078 BFGS: 15 11:53:20 -138.327958 16.251462 BFGS: 16 11:53:20 -140.645716 15.963909 BFGS: 17 11:53:20 -142.915409 15.676444 BFGS: 18 11:53:20 -145.133380 15.390278 BFGS: 19 11:53:20 -147.304967 15.120604 BFGS: 20 11:53:20 -149.428785 14.837765 BFGS: 21 11:53:20 -151.508354 14.573551 BFGS: 22 11:53:20 -153.541220 14.304320 BFGS: 23 11:53:20 -155.533848 14.044445 BFGS: 24 11:53:20 -157.485864 13.781099 BFGS: 25 11:53:20 -159.400540 13.526093 BFGS: 26 11:53:20 -161.276359 13.270693 BFGS: 27 11:53:20 -163.114694 13.019508 BFGS: 28 11:53:20 -164.916561 12.771888 BFGS: 29 11:53:20 -166.682264 12.525822 BFGS: 30 11:53:20 -168.412060 12.285109 BFGS: 31 11:53:21 -170.105776 12.044215 BFGS: 32 11:53:21 -171.765572 11.810869 BFGS: 33 11:53:21 -173.390693 11.575647 BFGS: 34 11:53:21 -174.982238 11.347734 BFGS: 35 11:53:21 -176.539709 11.118959 BFGS: 36 11:53:21 -178.064680 10.896785 BFGS: 37 11:53:21 -179.557040 10.674359 BFGS: 38 11:53:21 -181.017658 10.456713 BFGS: 39 11:53:21 -182.446522 10.241484 BFGS: 40 11:53:21 -183.844177 10.030374 BFGS: 41 11:53:21 -185.213804 9.832426 BFGS: 42 11:53:21 -186.564334 9.647779 BFGS: 43 11:53:21 -187.919283 9.630149 BFGS: 44 11:53:21 -189.239775 9.601314 BFGS: 45 11:53:21 -190.541619 9.557261 BFGS: 46 11:53:21 -191.842384 9.550307 BFGS: 47 11:53:21 -193.143812 9.558617 BFGS: 48 11:53:22 -194.437863 9.567394 BFGS: 49 11:53:22 -195.733214 9.587914 BFGS: 50 11:53:22 -197.022271 9.602302 BFGS: 51 11:53:22 -198.305791 9.617782 BFGS: 52 11:53:22 -199.589509 9.629522 BFGS: 53 11:53:22 -200.873010 9.637885 BFGS: 54 11:53:22 -202.154960 9.644350 BFGS: 55 11:53:22 -203.433405 9.648583 BFGS: 56 11:53:22 -204.707441 9.651007 BFGS: 57 11:53:22 -205.977124 9.650802 BFGS: 58 11:53:22 -207.245447 9.646277 BFGS: 59 11:53:22 -208.512674 9.641913 BFGS: 60 11:53:22 -209.774961 9.635978 BFGS: 61 11:53:22 -211.031318 9.631871 BFGS: 62 11:53:22 -212.261494 9.636418 BFGS: 63 11:53:22 -213.465226 9.638171 BFGS: 64 11:53:22 -214.645200 9.703800 BFGS: 65 11:53:22 -215.805053 9.955631 BFGS: 66 11:53:23 -216.948315 10.273456 BFGS: 67 11:53:23 -218.087639 10.208179 BFGS: 68 11:53:23 -219.213407 10.477983 BFGS: 69 11:53:23 -220.322672 10.125573 BFGS: 70 11:53:23 -221.412897 10.358368 BFGS: 71 11:53:23 -222.489066 10.165387 BFGS: 72 11:53:23 -223.558912 10.193182 BFGS: 73 11:53:23 -224.627532 10.171699 BFGS: 74 11:53:23 -225.693771 10.160573 BFGS: 75 11:53:23 -226.756183 10.080236 BFGS: 76 11:53:23 -227.798939 9.980588 BFGS: 77 11:53:23 -228.818472 9.738375 BFGS: 78 11:53:24 -230.061011 9.669014 BFGS: 79 11:53:24 -231.198183 9.833003 BFGS: 80 11:53:24 -232.328091 9.937994 BFGS: 81 11:53:24 -233.460149 9.971507 BFGS: 82 11:53:24 -234.592353 9.913477 BFGS: 83 11:53:24 -235.704993 9.790785 BFGS: 84 11:53:24 -236.804419 9.623876 BFGS: 85 11:53:24 -237.893890 9.436546 BFGS: 86 11:53:24 -238.979955 9.221156 BFGS: 87 11:53:24 -240.057978 9.022311 BFGS: 88 11:53:24 -241.128834 8.928543 BFGS: 89 11:53:24 -242.178762 8.822462 BFGS: 90 11:53:24 -243.215080 8.704364 BFGS: 91 11:53:24 -244.217217 8.575511 BFGS: 92 11:53:24 -245.208752 8.436291 BFGS: 93 11:53:24 -246.174054 8.285991 BFGS: 94 11:53:24 -247.132439 8.125102 BFGS: 95 11:53:24 -248.072598 7.950792 BFGS: 96 11:53:24 -249.012783 7.764408 BFGS: 97 11:53:24 -249.942883 7.561083 BFGS: 98 11:53:24 -250.881542 7.343762 BFGS: 99 11:53:24 -251.813957 7.105484 BFGS: 100 11:53:24 -252.758712 6.852747 BFGS: 101 11:53:24 -253.683370 6.579840 BFGS: 102 11:53:24 -254.616664 6.323580 BFGS: 103 11:53:24 -255.483005 6.353245 BFGS: 104 11:53:24 -256.366125 6.268557 BFGS: 105 11:53:24 -257.165904 6.092174 BFGS: 106 11:53:24 -257.953255 5.511308 BFGS: 107 11:53:24 -258.670044 5.314705 BFGS: 108 11:53:24 -259.351120 5.107056 BFGS: 109 11:53:24 -259.981963 5.034336 BFGS: 110 11:53:24 -260.587812 4.689449 BFGS: 111 11:53:24 -261.140602 4.608736 BFGS: 112 11:53:24 -261.646398 4.228264 BFGS: 113 11:53:24 -262.088702 4.120214 BFGS: 114 11:53:24 -262.458689 3.745562 BFGS: 115 11:53:24 -262.776320 3.548792 BFGS: 116 11:53:24 -263.040696 3.151795 BFGS: 117 11:53:24 -263.287195 2.900722 BFGS: 118 11:53:24 -263.512722 2.765819 BFGS: 119 11:53:24 -263.744134 2.688547 BFGS: 120 11:53:24 -263.988292 2.939782 BFGS: 121 11:53:24 -264.244506 3.563793 BFGS: 122 11:53:24 -264.482715 3.270132 BFGS: 123 11:53:24 -264.682491 2.873228 BFGS: 124 11:53:24 -264.931670 3.308246 BFGS: 125 11:53:24 -265.348793 2.462058 BFGS: 126 11:53:24 -265.716593 2.214265 BFGS: 127 11:53:24 -265.980279 2.384368 BFGS: 128 11:53:25 -266.080001 2.444496 BFGS: 129 11:53:25 -266.226343 2.701213 BFGS: 130 11:53:25 -266.362143 1.853126 BFGS: 131 11:53:25 -266.495208 2.221963 BFGS: 132 11:53:25 -266.650493 1.828991 BFGS: 133 11:53:25 -266.834247 2.077875 BFGS: 134 11:53:25 -266.986466 2.238628 BFGS: 135 11:53:25 -267.136066 2.282690 BFGS: 136 11:53:25 -267.281267 2.249589 BFGS: 137 11:53:25 -267.430088 2.153382 BFGS: 138 11:53:25 -267.433634 4.868804 BFGS: 139 11:53:25 -267.710916 2.203777 BFGS: 140 11:53:25 -267.984141 1.849918 BFGS: 141 11:53:25 -268.194712 2.027334 BFGS: 142 11:53:25 -268.386037 2.520989 BFGS: 143 11:53:25 -268.564236 2.870307 BFGS: 144 11:53:25 -268.754002 2.793411 BFGS: 145 11:53:25 -268.938060 3.104651 BFGS: 146 11:53:25 -269.115961 3.225481 BFGS: 147 11:53:25 -269.290411 3.212984 BFGS: 148 11:53:25 -269.467276 3.075285 BFGS: 149 11:53:25 -269.606411 3.203891 BFGS: 150 11:53:25 -269.839401 2.700587 BFGS: 151 11:53:25 -270.088963 2.831732 BFGS: 152 11:53:25 -270.356189 2.950453 BFGS: 153 11:53:25 -270.600266 3.113532 BFGS: 154 11:53:25 -270.861391 3.224502 BFGS: 155 11:53:25 -271.109215 3.062678 BFGS: 156 11:53:25 -271.468642 2.766538 BFGS: 157 11:53:25 -271.751273 3.028033 BFGS: 158 11:53:25 -271.969631 2.783337 BFGS: 159 11:53:25 -272.157732 2.514349 BFGS: 160 11:53:25 -272.308019 2.567145 BFGS: 161 11:53:25 -272.454039 2.366884 BFGS: 162 11:53:25 -272.599720 1.547751 BFGS: 163 11:53:25 -272.716053 1.877825 BFGS: 164 11:53:25 -272.827859 2.193377 BFGS: 165 11:53:25 -272.945931 2.422589 BFGS: 166 11:53:25 -273.093586 2.598233 BFGS: 167 11:53:25 -273.262445 2.903630 BFGS: 168 11:53:25 -273.446270 3.366926 BFGS: 169 11:53:26 -273.651366 3.659111 BFGS: 170 11:53:26 -273.872218 3.366429 BFGS: 171 11:53:26 -274.115540 3.464838 BFGS: 172 11:53:26 -274.364557 3.638216 BFGS: 173 11:53:26 -274.586743 3.370165 BFGS: 174 11:53:26 -274.766373 2.372704 BFGS: 175 11:53:26 -274.852936 1.801274 BFGS: 176 11:53:26 -274.901195 1.975558 BFGS: 177 11:53:26 -274.936621 1.807376 BFGS: 178 11:53:26 -274.958647 1.382464 BFGS: 179 11:53:26 -274.977077 1.585363 BFGS: 180 11:53:26 -274.998608 1.165683 BFGS: 181 11:53:26 -275.019238 1.033536 BFGS: 182 11:53:26 -275.042415 0.753904 BFGS: 183 11:53:26 -275.050946 0.925042 BFGS: 184 11:53:26 -275.062730 0.707100 BFGS: 185 11:53:26 -275.065509 0.694747 BFGS: 186 11:53:26 -275.067898 0.593795 BFGS: 187 11:53:26 -275.069542 0.533730 BFGS: 188 11:53:26 -275.071284 0.542749 BFGS: 189 11:53:26 -275.072087 0.512653 BFGS: 190 11:53:26 -275.072649 0.468032 BFGS: 191 11:53:26 -275.073185 0.490673 BFGS: 192 11:53:26 -275.073985 0.519039 BFGS: 193 11:53:26 -275.075051 0.536786 BFGS: 194 11:53:26 -275.076451 0.522642 BFGS: 195 11:53:26 -275.078233 0.466965 BFGS: 196 11:53:26 -275.080652 0.460729 BFGS: 197 11:53:26 -275.083788 0.464529 BFGS: 198 11:53:26 -275.087066 0.406931 BFGS: 199 11:53:26 -275.089568 0.381603 BFGS: 200 11:53:26 -275.091170 0.315043 BFGS: 201 11:53:26 -275.092339 0.298420 BFGS: 202 11:53:26 -275.093454 0.240473 BFGS: 203 11:53:26 -275.094503 0.158204 BFGS: 204 11:53:26 -275.095329 0.123294 BFGS: 205 11:53:26 -275.095930 0.115603 BFGS: 206 11:53:26 -275.096377 0.083728 BFGS: 207 11:53:26 -275.096682 0.060229 BFGS: 208 11:53:26 -275.096865 0.038463 BFGS: 209 11:53:26 -275.096965 0.028081 BFGS: 210 11:53:26 -275.097023 0.028398 BFGS: 211 11:53:26 -275.097058 0.027521 BFGS: 212 11:53:26 -275.097076 0.021642 BFGS: 213 11:53:26 -275.097087 0.020667 BFGS: 214 11:53:26 -275.097094 0.021939 BFGS: 215 11:53:26 -275.097098 0.021435 BFGS: 216 11:53:26 -275.097102 0.018985 BFGS: 217 11:53:26 -275.097105 0.013714 BFGS: 218 11:53:26 -275.097109 0.011480 BFGS: 219 11:53:26 -275.097111 0.010128 BFGS: 220 11:53:26 -275.097112 0.009187 BFGS: 221 11:53:26 -275.097112 0.008375 BFGS: 222 11:53:26 -275.097113 0.007429 BFGS: 223 11:53:26 -275.097113 0.006180 BFGS: 224 11:53:26 -275.097114 0.004682 BFGS: 225 11:53:26 -275.097114 0.004373 BFGS: 226 11:53:26 -275.097115 0.003647 BFGS: 227 11:53:26 -275.097115 0.002670 BFGS: 228 11:53:26 -275.097115 0.001830 BFGS: 229 11:53:26 -275.097115 0.001771 BFGS: 230 11:53:26 -275.097116 0.001185 BFGS: 231 11:53:26 -275.097116 0.000859 BFGS: 232 11:53:26 -275.097116 0.000659 BFGS: 233 11:53:26 -275.097116 0.000402 BFGS: 234 11:53:26 -275.097116 0.000170 BFGS: 235 11:53:26 -275.097116 0.000063 BFGS: 236 11:53:26 -275.097116 0.000025 BFGS: 237 11:53:26 -275.097116 0.000013 BFGS: 238 11:53:26 -275.097116 0.000007 BFGS: 239 11:53:26 -275.097116 0.000002 BFGS: 240 11:53:26 -275.097116 0.000001 BFGS: 241 11:53:26 -275.097116 0.000001 BFGS: 242 11:53:26 -275.097116 0.000000 BFGS: 243 11:53:26 -275.097116 0.000000 BFGS: 244 11:53:26 -275.097116 0.000000 BFGS: 245 11:53:26 -275.097116 0.000000 BFGS: 246 11:53:26 -275.097116 0.000000 BFGS: 247 11:53:26 -275.097116 0.000000 BFGS: 248 11:53:26 -275.097116 0.000000 BFGS: 249 11:53:26 -275.097116 0.000000 BFGS: 250 11:53:26 -275.097116 0.000000 BFGS: 251 11:53:26 -275.097116 0.000000 BFGS: 252 11:53:26 -275.097116 0.000000 Minimization converged after 252 steps. Maximum force component: 9.165962988610938e-09 eV/Angstrom Maximum stress component: 3.846430451968664e-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', '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 0.00000000e+00 3.66284608e-02] [0.00000000e+00 0.00000000e+00 7.59091895e-01] [0.00000000e+00 0.00000000e+00 1.92462071e-01] [0.00000000e+00 0.00000000e+00 8.92127782e-01] [0.00000000e+00 0.00000000e+00 3.26983104e-01] [0.00000000e+00 0.00000000e+00 6.04877873e-01] [0.00000000e+00 0.00000000e+00 4.80070806e-01] [3.33333333e-01 6.66666667e-01 7.07309915e-01] [3.33333333e-01 6.66666667e-01 9.21640095e-01] [3.33333333e-01 6.66666667e-01 8.43051389e-01] [3.33333333e-01 6.66666667e-01 5.10826662e-01] [3.33333333e-01 6.66666667e-01 4.31433025e-01] [3.33333333e-01 6.66666667e-01 2.43885346e-01] [3.33333333e-01 6.66666667e-01 1.36883479e-01] [6.66666667e-01 3.33333333e-01 8.43616125e-02] [6.66666667e-01 3.33333333e-01 9.74387484e-01] [6.66666667e-01 3.33333333e-01 7.90035849e-01] [6.66666667e-01 3.33333333e-01 6.56703246e-01] [6.66666667e-01 3.33333333e-01 5.61145304e-01] [6.66666667e-01 3.33333333e-01 3.78612728e-01] [6.66666667e-01 3.33333333e-01 2.74827634e-01] [5.80493296e-32 4.50531755e-31 9.65047371e-01] [0.00000000e+00 0.00000000e+00 7.21440975e-01] [0.00000000e+00 0.00000000e+00 5.65673822e-01] [0.00000000e+00 0.00000000e+00 8.55181339e-01] [0.00000000e+00 0.00000000e+00 1.27792117e-01] [0.00000000e+00 0.00000000e+00 4.43305963e-01] [0.00000000e+00 0.00000000e+00 2.88080766e-01] [3.33333333e-01 6.66666667e-01 6.69449544e-01] [3.33333333e-01 6.66666667e-01 8.03320827e-01] [3.33333333e-01 6.66666667e-01 4.71505753e-01] [3.33333333e-01 6.66666667e-01 9.88747352e-02] [3.33333333e-01 6.66666667e-01 8.82842821e-01] [3.33333333e-01 6.66666667e-01 2.06342351e-01] [3.33333333e-01 6.66666667e-01 3.91488760e-01] [6.66666667e-01 3.33333333e-01 3.39775139e-01] [6.66666667e-01 3.33333333e-01 2.36064045e-01] [6.66666667e-01 3.33333333e-01 4.68025345e-02] [6.66666667e-01 3.33333333e-01 5.24174618e-01] [6.66666667e-01 3.33333333e-01 6.17730233e-01] [6.66666667e-01 3.33333333e-01 7.51324713e-01] [6.66666667e-01 3.33333333e-01 9.36443947e-01]] cellpar = Cell([[3.5382005338741784, 3.853888127545347e-18, 2.2530173989632788e-15], [-1.7691002669370892, 3.0641715460187045, -1.6998725421160769e-15], [4.195898625116538e-14, -1.230363473336928e-14, 55.551584913757914]]) forces = [[ 4.01436611e-25 -1.17713269e-25 5.31481859e-10] [-6.92319794e-24 2.03009060e-24 -9.16596299e-09] [-3.67351330e-24 1.07718441e-24 -4.86354662e-09] [ 1.92167481e-24 -5.63492760e-25 2.54420068e-09] [ 9.52635247e-25 -2.79340058e-25 1.26124294e-09] [-3.00454515e-24 8.81022860e-25 -3.97786648e-09] [-1.88654289e-24 5.53191026e-25 -2.49768779e-09] [ 2.37072428e-25 -6.95167547e-26 3.13871956e-10] [ 3.37073323e-25 -9.88400201e-26 4.46268106e-10] [ 1.55852464e-24 -4.56997697e-25 2.06342785e-09] [-1.28124778e-25 3.75700322e-26 -1.69630754e-10] [-1.40020486e-24 4.10582111e-25 -1.85380072e-09] [ 1.48784978e-25 -4.36282232e-26 1.96983818e-10] [ 3.21042049e-24 -9.41391690e-25 4.25043506e-09] [-1.99697803e-24 5.85573924e-25 -2.64389835e-09] [-1.46947235e-24 4.30897682e-25 -1.94549754e-09] [-4.29233682e-24 1.25864205e-24 -5.68283781e-09] [ 4.56840223e-24 -1.33959271e-24 6.04833450e-09] [ 1.50140816e-24 -4.40257959e-25 1.98778881e-09] [ 2.28197266e-24 -6.69142907e-25 3.02121689e-09] [ 1.81333858e-24 -5.31725325e-25 2.40076897e-09] [-2.00964414e-24 5.89288009e-25 -2.66066764e-09] [ 2.00619891e-24 -5.88277764e-25 2.65610633e-09] [ 1.05590701e-24 -3.09627907e-25 1.39795786e-09] [-6.72332968e-25 1.97148215e-25 -8.90134993e-10] [ 2.18512739e-24 -6.40744967e-25 2.89299863e-09] [ 3.95817924e-25 -1.16048648e-25 5.24082416e-10] [ 3.85211602e-25 -1.12955609e-25 5.10000764e-10] [ 9.56540917e-25 -2.80469467e-25 1.26645142e-09] [ 1.98853120e-24 -5.83097060e-25 2.63271517e-09] [-1.51089335e-24 4.43039300e-25 -2.00034671e-09] [ 5.60015588e-26 -1.64213387e-26 7.41432438e-11] [-4.69619023e-25 1.37706400e-25 -6.21751939e-10] [ 4.71909666e-24 -1.38378085e-24 6.24784634e-09] [-8.24753166e-25 2.41842394e-25 -1.09193166e-09] [ 1.58227577e-24 -4.63970768e-25 2.09485344e-09] [-3.85025751e-24 1.12901112e-24 -5.09754706e-09] [-3.85601346e-24 1.13069894e-24 -5.10516764e-09] [-1.21040991e-24 3.54928533e-25 -1.60252177e-09] [-6.84965690e-25 2.00843982e-25 -9.06879790e-10] [ 2.29742795e-24 -6.73674864e-25 3.04167892e-09] [ 3.30288069e-24 -9.68503797e-25 4.37284771e-09]] stress = [-3.84643045e-11 -3.84643045e-11 -2.93179575e-11 -5.42843732e-27 3.28663212e-26 3.20163465e-27] energy per atom = -6.549931324602721 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0