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 15:38:02 -97.019115 21.3917 BFGS: 1 15:38:02 -100.226902 21.2859 BFGS: 2 15:38:02 -103.233377 20.6740 BFGS: 3 15:38:02 -106.288052 20.3175 BFGS: 4 15:38:02 -109.279495 19.9268 BFGS: 5 15:38:03 -112.206683 19.5316 BFGS: 6 15:38:03 -115.077239 19.1708 BFGS: 7 15:38:03 -117.885827 18.7882 BFGS: 8 15:38:03 -120.630807 18.4461 BFGS: 9 15:38:03 -123.327215 18.1062 BFGS: 10 15:38:03 -125.963594 17.7806 BFGS: 11 15:38:03 -128.543021 17.4660 BFGS: 12 15:38:03 -131.067111 17.1578 BFGS: 13 15:38:03 -133.541213 16.8491 BFGS: 14 15:38:03 -135.961844 16.5511 BFGS: 15 15:38:04 -138.327958 16.2515 BFGS: 16 15:38:04 -140.645716 15.9639 BFGS: 17 15:38:04 -142.915409 15.6764 BFGS: 18 15:38:04 -145.133380 15.3903 BFGS: 19 15:38:04 -147.304967 15.1206 BFGS: 20 15:38:04 -149.428785 14.8378 BFGS: 21 15:38:04 -151.508354 14.5736 BFGS: 22 15:38:04 -153.541220 14.3043 BFGS: 23 15:38:04 -155.533848 14.0444 BFGS: 24 15:38:04 -157.485864 13.7811 BFGS: 25 15:38:04 -159.400540 13.5261 BFGS: 26 15:38:04 -161.276359 13.2707 BFGS: 27 15:38:04 -163.114694 13.0195 BFGS: 28 15:38:04 -164.916561 12.7719 BFGS: 29 15:38:04 -166.682264 12.5258 BFGS: 30 15:38:04 -168.412060 12.2851 BFGS: 31 15:38:04 -170.105776 12.0442 BFGS: 32 15:38:04 -171.765572 11.8109 BFGS: 33 15:38:05 -173.390693 11.5756 BFGS: 34 15:38:05 -174.982238 11.3477 BFGS: 35 15:38:05 -176.539709 11.1190 BFGS: 36 15:38:05 -178.064680 10.8968 BFGS: 37 15:38:05 -179.557040 10.6744 BFGS: 38 15:38:05 -181.017658 10.4567 BFGS: 39 15:38:05 -182.446522 10.2415 BFGS: 40 15:38:05 -183.844177 10.0304 BFGS: 41 15:38:05 -185.213804 9.8324 BFGS: 42 15:38:05 -186.564334 9.6478 BFGS: 43 15:38:05 -187.919283 9.6301 BFGS: 44 15:38:05 -189.239775 9.6013 BFGS: 45 15:38:05 -190.541619 9.5573 BFGS: 46 15:38:05 -191.842384 9.5503 BFGS: 47 15:38:05 -193.143812 9.5586 BFGS: 48 15:38:05 -194.437863 9.5674 BFGS: 49 15:38:06 -195.733214 9.5879 BFGS: 50 15:38:06 -197.022271 9.6023 BFGS: 51 15:38:06 -198.305791 9.6178 BFGS: 52 15:38:06 -199.589509 9.6295 BFGS: 53 15:38:06 -200.873010 9.6379 BFGS: 54 15:38:06 -202.154960 9.6443 BFGS: 55 15:38:06 -203.433405 9.6486 BFGS: 56 15:38:06 -204.707441 9.6510 BFGS: 57 15:38:06 -205.977125 9.6508 BFGS: 58 15:38:06 -207.245448 9.6463 BFGS: 59 15:38:06 -208.512675 9.6419 BFGS: 60 15:38:06 -209.774962 9.6360 BFGS: 61 15:38:06 -211.031319 9.6319 BFGS: 62 15:38:06 -212.261496 9.6364 BFGS: 63 15:38:06 -213.465227 9.6382 BFGS: 64 15:38:06 -214.645201 9.7038 BFGS: 65 15:38:06 -215.805055 9.9556 BFGS: 66 15:38:07 -216.948317 10.2735 BFGS: 67 15:38:07 -218.087640 10.2082 BFGS: 68 15:38:07 -219.213408 10.4780 BFGS: 69 15:38:07 -220.322673 10.1256 BFGS: 70 15:38:07 -221.412898 10.3584 BFGS: 71 15:38:07 -222.489066 10.1654 BFGS: 72 15:38:07 -223.558912 10.1931 BFGS: 73 15:38:07 -224.627530 10.1717 BFGS: 74 15:38:07 -225.693774 10.1605 BFGS: 75 15:38:07 -226.756116 10.0803 BFGS: 76 15:38:07 -227.798772 9.9806 BFGS: 77 15:38:07 -228.818966 9.7379 BFGS: 78 15:38:07 -230.058749 9.6690 BFGS: 79 15:38:07 -231.195312 9.8329 BFGS: 80 15:38:07 -232.324958 9.9375 BFGS: 81 15:38:07 -233.456992 9.9705 BFGS: 82 15:38:07 -234.587832 9.9143 BFGS: 83 15:38:07 -235.699504 9.7945 BFGS: 84 15:38:07 -236.798745 9.6313 BFGS: 85 15:38:07 -237.888847 9.4455 BFGS: 86 15:38:07 -238.976051 9.2288 BFGS: 87 15:38:08 -240.054916 9.0238 BFGS: 88 15:38:08 -241.126556 8.9299 BFGS: 89 15:38:08 -242.176745 8.8239 BFGS: 90 15:38:08 -243.213783 8.7057 BFGS: 91 15:38:08 -244.216806 8.5769 BFGS: 92 15:38:08 -245.209270 8.4376 BFGS: 93 15:38:08 -246.175905 8.2873 BFGS: 94 15:38:08 -247.135963 8.1263 BFGS: 95 15:38:08 -248.078186 7.9517 BFGS: 96 15:38:08 -249.021007 7.7650 BFGS: 97 15:38:08 -249.953978 7.5612 BFGS: 98 15:38:08 -250.896035 7.3434 BFGS: 99 15:38:08 -251.831623 7.1044 BFGS: 100 15:38:08 -252.779593 6.8511 BFGS: 101 15:38:08 -253.707487 6.5784 BFGS: 102 15:38:08 -254.641137 6.3566 BFGS: 103 15:38:08 -255.508026 6.3756 BFGS: 104 15:38:08 -256.391829 6.2494 BFGS: 105 15:38:08 -257.189013 6.0524 BFGS: 106 15:38:08 -257.974231 5.4391 BFGS: 107 15:38:08 -258.688087 5.3299 BFGS: 108 15:38:09 -259.366468 5.1264 BFGS: 109 15:38:09 -259.996929 5.0346 BFGS: 110 15:38:09 -260.602272 4.6856 BFGS: 111 15:38:09 -261.153736 4.6129 BFGS: 112 15:38:09 -261.656866 4.2131 BFGS: 113 15:38:09 -262.096729 4.1081 BFGS: 114 15:38:09 -262.464257 3.7161 BFGS: 115 15:38:09 -262.780207 3.5194 BFGS: 116 15:38:09 -263.044749 3.1134 BFGS: 117 15:38:09 -263.294000 2.8948 BFGS: 118 15:38:09 -263.527962 2.7568 BFGS: 119 15:38:09 -263.771492 2.6830 BFGS: 120 15:38:09 -264.029522 3.2722 BFGS: 121 15:38:09 -264.297948 3.6658 BFGS: 122 15:38:09 -264.534623 2.8912 BFGS: 123 15:38:09 -264.727899 3.1381 BFGS: 124 15:38:09 -264.963550 3.3589 BFGS: 125 15:38:09 -265.363468 2.4521 BFGS: 126 15:38:09 -265.694780 2.2075 BFGS: 127 15:38:09 -265.965450 2.6450 BFGS: 128 15:38:09 -266.077108 2.3939 BFGS: 129 15:38:09 -266.221330 2.2991 BFGS: 130 15:38:09 -266.353111 2.3568 BFGS: 131 15:38:09 -266.485557 2.7726 BFGS: 132 15:38:10 -266.641931 1.9079 BFGS: 133 15:38:10 -266.848979 2.1310 BFGS: 134 15:38:10 -267.014516 2.3300 BFGS: 135 15:38:10 -267.175714 2.4023 BFGS: 136 15:38:10 -267.330023 2.3546 BFGS: 137 15:38:10 -267.476083 2.1643 BFGS: 138 15:38:10 -267.543152 4.7587 BFGS: 139 15:38:10 -267.846965 1.9361 BFGS: 140 15:38:10 -268.074458 1.9786 BFGS: 141 15:38:10 -268.282894 1.8872 BFGS: 142 15:38:10 -268.477042 1.9958 BFGS: 143 15:38:10 -268.667519 2.4318 BFGS: 144 15:38:10 -268.856153 2.7528 BFGS: 145 15:38:10 -269.039154 3.2074 BFGS: 146 15:38:10 -269.240591 3.5222 BFGS: 147 15:38:10 -269.444420 3.7194 BFGS: 148 15:38:10 -269.637289 3.7604 BFGS: 149 15:38:10 -269.901113 3.4787 BFGS: 150 15:38:10 -270.142786 3.3486 BFGS: 151 15:38:10 -270.404948 2.7947 BFGS: 152 15:38:10 -270.657583 2.8701 BFGS: 153 15:38:10 -270.908248 2.8826 BFGS: 154 15:38:10 -271.174618 2.8658 BFGS: 155 15:38:10 -271.473912 3.5443 BFGS: 156 15:38:10 -271.784433 2.7463 BFGS: 157 15:38:10 -271.992374 2.9485 BFGS: 158 15:38:10 -272.193458 2.8612 BFGS: 159 15:38:11 -272.362623 3.1419 BFGS: 160 15:38:11 -272.559191 2.5734 BFGS: 161 15:38:11 -272.728141 2.4013 BFGS: 162 15:38:11 -272.892637 2.1193 BFGS: 163 15:38:11 -273.078621 2.4164 BFGS: 164 15:38:11 -273.264348 2.6738 BFGS: 165 15:38:11 -273.457747 2.8029 BFGS: 166 15:38:11 -273.654905 2.6722 BFGS: 167 15:38:11 -273.878271 2.8823 BFGS: 168 15:38:11 -274.102953 2.7366 BFGS: 169 15:38:11 -274.301201 2.8808 BFGS: 170 15:38:11 -274.494847 3.0698 BFGS: 171 15:38:11 -274.659546 2.4290 BFGS: 172 15:38:11 -274.797444 1.8706 BFGS: 173 15:38:11 -274.836129 2.2552 BFGS: 174 15:38:11 -274.911307 1.7228 BFGS: 175 15:38:11 -274.944891 1.5731 BFGS: 176 15:38:11 -274.968092 1.4411 BFGS: 177 15:38:11 -274.987012 1.1120 BFGS: 178 15:38:11 -275.004692 1.0175 BFGS: 179 15:38:11 -275.026285 0.9371 BFGS: 180 15:38:11 -275.038652 0.9613 BFGS: 181 15:38:11 -275.048246 0.8568 BFGS: 182 15:38:11 -275.054493 0.8259 BFGS: 183 15:38:11 -275.059091 0.7407 BFGS: 184 15:38:11 -275.061876 0.6940 BFGS: 185 15:38:11 -275.063824 0.6495 BFGS: 186 15:38:12 -275.065546 0.6363 BFGS: 187 15:38:12 -275.067411 0.5931 BFGS: 188 15:38:12 -275.068677 0.5378 BFGS: 189 15:38:12 -275.069410 0.4958 BFGS: 190 15:38:12 -275.069970 0.4955 BFGS: 191 15:38:12 -275.070793 0.4929 BFGS: 192 15:38:12 -275.072044 0.4895 BFGS: 193 15:38:12 -275.074003 0.4738 BFGS: 194 15:38:12 -275.076577 0.4408 BFGS: 195 15:38:12 -275.080010 0.3877 BFGS: 196 15:38:12 -275.084012 0.4127 BFGS: 197 15:38:12 -275.088157 0.4076 BFGS: 198 15:38:12 -275.091308 0.3104 BFGS: 199 15:38:12 -275.093388 0.2060 BFGS: 200 15:38:12 -275.094654 0.1675 BFGS: 201 15:38:12 -275.095503 0.1579 BFGS: 202 15:38:12 -275.096126 0.1083 BFGS: 203 15:38:12 -275.096530 0.0729 BFGS: 204 15:38:12 -275.096780 0.0739 BFGS: 205 15:38:12 -275.096917 0.0599 BFGS: 206 15:38:12 -275.096981 0.0415 BFGS: 207 15:38:12 -275.097012 0.0347 BFGS: 208 15:38:12 -275.097033 0.0301 BFGS: 209 15:38:12 -275.097052 0.0286 BFGS: 210 15:38:12 -275.097070 0.0247 BFGS: 211 15:38:12 -275.097085 0.0214 BFGS: 212 15:38:12 -275.097097 0.0195 BFGS: 213 15:38:12 -275.097106 0.0147 BFGS: 214 15:38:12 -275.097111 0.0095 BFGS: 215 15:38:13 -275.097114 0.0046 BFGS: 216 15:38:13 -275.097114 0.0027 BFGS: 217 15:38:13 -275.097115 0.0025 BFGS: 218 15:38:13 -275.097115 0.0023 BFGS: 219 15:38:13 -275.097115 0.0022 BFGS: 220 15:38:13 -275.097115 0.0021 BFGS: 221 15:38:13 -275.097115 0.0021 BFGS: 222 15:38:13 -275.097115 0.0022 BFGS: 223 15:38:13 -275.097115 0.0021 BFGS: 224 15:38:13 -275.097115 0.0022 BFGS: 225 15:38:13 -275.097115 0.0020 BFGS: 226 15:38:13 -275.097116 0.0014 BFGS: 227 15:38:13 -275.097116 0.0008 BFGS: 228 15:38:13 -275.097116 0.0004 BFGS: 229 15:38:13 -275.097116 0.0004 BFGS: 230 15:38:13 -275.097116 0.0002 BFGS: 231 15:38:13 -275.097116 0.0001 BFGS: 232 15:38:13 -275.097116 0.0001 BFGS: 233 15:38:13 -275.097116 0.0001 BFGS: 234 15:38:13 -275.097116 0.0000 BFGS: 235 15:38:13 -275.097116 0.0000 BFGS: 236 15:38:13 -275.097116 0.0000 BFGS: 237 15:38:13 -275.097116 0.0000 BFGS: 238 15:38:13 -275.097116 0.0000 BFGS: 239 15:38:13 -275.097116 0.0000 BFGS: 240 15:38:13 -275.097116 0.0000 BFGS: 241 15:38:13 -275.097116 0.0000 BFGS: 242 15:38:13 -275.097116 0.0000 BFGS: 243 15:38:14 -275.097116 0.0000 BFGS: 244 15:38:14 -275.097116 0.0000 BFGS: 245 15:38:14 -275.097116 0.0000 BFGS: 246 15:38:14 -275.097116 0.0000 BFGS: 247 15:38:14 -275.097116 0.0000 BFGS: 248 15:38:14 -275.097116 0.0000 BFGS: 249 15:38:14 -275.097116 0.0000 Minimization converged after 249 steps. Maximum force component: 7.068889972287536e-09 eV/Angstrom Maximum stress component: 7.900573715783795e-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 5.14893434e-31 3.62214830e-02] [0.00000000e+00 1.85361636e-29 7.59278643e-01] [0.00000000e+00 6.69361465e-30 1.92230370e-01] [0.00000000e+00 2.67744586e-29 8.92412775e-01] [9.10305431e-31 3.60425404e-30 3.26850746e-01] [0.00000000e+00 6.69361465e-30 6.04950736e-01] [2.01402767e-30 2.00808439e-29 4.80051501e-01] [3.33333333e-01 6.66666667e-01 7.07458422e-01] [3.33333333e-01 6.66666667e-01 9.21946883e-01] [3.33333333e-01 6.66666667e-01 8.43300140e-01] [3.33333333e-01 6.66666667e-01 5.10830069e-01] [3.33333333e-01 6.66666667e-01 4.31377802e-01] [3.33333333e-01 6.66666667e-01 2.43691621e-01] [3.33333333e-01 6.66666667e-01 1.36550538e-01] [6.66666667e-01 3.33333333e-01 8.39898849e-02] [6.66666667e-01 3.33333333e-01 9.74733225e-01] [6.66666667e-01 3.33333333e-01 7.90245449e-01] [6.66666667e-01 3.33333333e-01 6.56814382e-01] [6.66666667e-01 3.33333333e-01 5.61185871e-01] [6.66666667e-01 3.33333333e-01 3.78518498e-01] [6.66666667e-01 3.33333333e-01 2.74656759e-01] [3.94173814e-31 0.00000000e+00 9.65386214e-01] [1.02609010e-29 1.33872293e-29 7.21599918e-01] [4.25711275e-30 1.02978687e-29 5.65717733e-01] [0.00000000e+00 2.57446717e-29 8.55439048e-01] [3.37205672e-30 5.40638106e-30 1.27452462e-01] [0.00000000e+00 2.57446717e-30 4.43259507e-01] [0.00000000e+00 7.98084823e-30 2.87919678e-01] [3.33333333e-01 6.66666667e-01 6.69570092e-01] [3.33333333e-01 6.66666667e-01 8.03540237e-01] [3.33333333e-01 6.66666667e-01 4.71480123e-01] [3.33333333e-01 6.66666667e-01 9.85137254e-02] [3.33333333e-01 6.66666667e-01 8.83120957e-01] [3.33333333e-01 6.66666667e-01 2.06120901e-01] [3.33333333e-01 6.66666667e-01 3.91404038e-01] [6.66666667e-01 3.33333333e-01 3.39652228e-01] [6.66666667e-01 3.33333333e-01 2.35864544e-01] [6.66666667e-01 3.33333333e-01 4.64030701e-02] [6.66666667e-01 3.33333333e-01 5.24187883e-01] [6.66666667e-01 3.33333333e-01 6.17812588e-01] [6.66666667e-01 3.33333333e-01 7.51505725e-01] [6.66666667e-01 3.33333333e-01 9.36761667e-01]] cellpar = Cell([[3.5382005338726032, -4.027140598617804e-17, 2.2657049805128377e-15], [-1.7691002669363016, 3.0641715460173384, -2.2273193452082125e-15], [4.210100678759947e-14, -2.3474851829107412e-14, 55.51059110698882]]) forces = [[ 2.20267954e-25 -1.22817908e-25 2.90425461e-10] [-5.07245710e-24 2.82832141e-24 -6.68808453e-09] [-3.26897605e-24 1.82272905e-24 -4.31017703e-09] [ 5.70841512e-25 -3.18292149e-25 7.52660143e-10] [ 2.15021526e-25 -1.19892583e-25 2.83507995e-10] [-2.39790838e-24 1.33703558e-24 -3.16166576e-09] [-5.23683193e-25 2.91997420e-25 -6.90481436e-10] [ 2.60524441e-25 -1.45268876e-25 3.43484408e-10] [ 1.11238365e-24 -6.20247432e-25 1.46668877e-09] [-1.50607334e-24 8.39762540e-25 -1.98577249e-09] [-9.44266086e-25 5.26507752e-25 -1.24502411e-09] [-1.68572652e-24 9.39934300e-25 -2.22264698e-09] [-1.05860219e-25 5.90259743e-26 -1.39577738e-10] [ 1.33505492e-24 -7.44405392e-25 1.76028303e-09] [-2.55131608e-24 1.42257327e-24 -3.36393532e-09] [-5.57570137e-25 3.10892760e-25 -7.35162931e-10] [-5.10117062e-24 2.84433161e-24 -6.72594358e-09] [ 9.42406360e-25 -5.25470799e-25 1.24257205e-09] [-5.21360789e-25 2.90702484e-25 -6.87419323e-10] [ 2.52996735e-24 -1.41066956e-24 3.33578681e-09] [-1.01217921e-24 5.64375030e-25 -1.33456823e-09] [-4.26729564e-25 2.37937619e-25 -5.62647123e-10] [ 1.90924538e-24 -1.06456027e-24 2.51737842e-09] [-8.94941711e-25 4.99005265e-25 -1.17998944e-09] [ 3.97496246e-25 -2.21637585e-25 5.24102706e-10] [ 1.73144892e-24 -9.65423788e-25 2.28295204e-09] [-1.69734951e-24 9.46415091e-25 -2.23797200e-09] [ 3.37739681e-25 -1.88313683e-25 4.45332715e-10] [ 5.36127212e-24 -2.98936007e-24 7.06888997e-09] [ 3.60248098e-24 -2.00867692e-24 4.74994582e-09] [-1.08312448e-24 6.03932985e-25 -1.42811027e-09] [ 2.14600841e-24 -1.19658016e-24 2.82953318e-09] [-2.71221568e-24 1.51228833e-24 -3.57608302e-09] [ 3.73358963e-24 -2.08179020e-24 4.92277461e-09] [ 1.93568514e-24 -1.07930725e-24 2.55221988e-09] [ 8.94145047e-25 -4.98562206e-25 1.17893412e-09] [-9.68174247e-25 5.39838563e-25 -1.27654726e-09] [-2.88148440e-24 1.60666988e-24 -3.79926549e-09] [ 1.31460953e-24 -7.33005369e-25 1.73332559e-09] [-1.33971822e-25 7.47005574e-26 -1.76643164e-10] [ 3.00361753e-24 -1.67477052e-24 3.96029432e-09] [ 2.49270599e-24 -1.38989322e-24 3.28665734e-09]] stress = [-7.90057372e-11 -7.90057372e-11 -4.04119561e-11 -3.59639653e-26 6.52197053e-26 1.33161470e-26] energy per atom = -6.549931324602725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0