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 12:43:52 -97.019115 21.391665 BFGS: 1 12:43:52 -100.226902 21.285910 BFGS: 2 12:43:52 -103.233377 20.673987 BFGS: 3 12:43:52 -106.288052 20.317466 BFGS: 4 12:43:52 -109.279495 19.926775 BFGS: 5 12:43:52 -112.206683 19.531630 BFGS: 6 12:43:53 -115.077239 19.170757 BFGS: 7 12:43:53 -117.885827 18.788193 BFGS: 8 12:43:53 -120.630807 18.446114 BFGS: 9 12:43:53 -123.327215 18.106172 BFGS: 10 12:43:53 -125.963594 17.780602 BFGS: 11 12:43:53 -128.543021 17.466025 BFGS: 12 12:43:53 -131.067111 17.157846 BFGS: 13 12:43:53 -133.541213 16.849149 BFGS: 14 12:43:54 -135.961844 16.551078 BFGS: 15 12:43:54 -138.327958 16.251462 BFGS: 16 12:43:54 -140.645716 15.963909 BFGS: 17 12:43:54 -142.915409 15.676444 BFGS: 18 12:43:54 -145.133380 15.390278 BFGS: 19 12:43:54 -147.304967 15.120604 BFGS: 20 12:43:54 -149.428785 14.837765 BFGS: 21 12:43:54 -151.508354 14.573551 BFGS: 22 12:43:54 -153.541220 14.304320 BFGS: 23 12:43:55 -155.533848 14.044445 BFGS: 24 12:43:55 -157.485864 13.781099 BFGS: 25 12:43:55 -159.400540 13.526093 BFGS: 26 12:43:55 -161.276359 13.270693 BFGS: 27 12:43:55 -163.114694 13.019508 BFGS: 28 12:43:55 -164.916561 12.771888 BFGS: 29 12:43:55 -166.682264 12.525822 BFGS: 30 12:43:55 -168.412060 12.285109 BFGS: 31 12:43:56 -170.105776 12.044215 BFGS: 32 12:43:56 -171.765572 11.810869 BFGS: 33 12:43:56 -173.390693 11.575647 BFGS: 34 12:43:56 -174.982238 11.347734 BFGS: 35 12:43:56 -176.539709 11.118959 BFGS: 36 12:43:56 -178.064680 10.896785 BFGS: 37 12:43:56 -179.557040 10.674359 BFGS: 38 12:43:56 -181.017658 10.456713 BFGS: 39 12:43:57 -182.446522 10.241484 BFGS: 40 12:43:57 -183.844177 10.030374 BFGS: 41 12:43:57 -185.213804 9.832426 BFGS: 42 12:43:57 -186.564334 9.647779 BFGS: 43 12:43:57 -187.919283 9.630149 BFGS: 44 12:43:57 -189.239775 9.601314 BFGS: 45 12:43:57 -190.541619 9.557261 BFGS: 46 12:43:57 -191.842384 9.550307 BFGS: 47 12:43:57 -193.143812 9.558617 BFGS: 48 12:43:58 -194.437863 9.567394 BFGS: 49 12:43:58 -195.733214 9.587914 BFGS: 50 12:43:58 -197.022271 9.602302 BFGS: 51 12:43:58 -198.305791 9.617782 BFGS: 52 12:43:58 -199.589509 9.629522 BFGS: 53 12:43:58 -200.873010 9.637885 BFGS: 54 12:43:58 -202.154960 9.644350 BFGS: 55 12:43:58 -203.433405 9.648583 BFGS: 56 12:43:59 -204.707441 9.651007 BFGS: 57 12:43:59 -205.977125 9.650802 BFGS: 58 12:43:59 -207.245448 9.646277 BFGS: 59 12:43:59 -208.512675 9.641913 BFGS: 60 12:43:59 -209.774962 9.635978 BFGS: 61 12:43:59 -211.031319 9.631871 BFGS: 62 12:43:59 -212.261496 9.636418 BFGS: 63 12:43:59 -213.465227 9.638171 BFGS: 64 12:43:59 -214.645201 9.703803 BFGS: 65 12:43:59 -215.805055 9.955640 BFGS: 66 12:43:59 -216.948317 10.273456 BFGS: 67 12:44:00 -218.087640 10.208179 BFGS: 68 12:44:00 -219.213408 10.477971 BFGS: 69 12:44:00 -220.322673 10.125556 BFGS: 70 12:44:00 -221.412898 10.358354 BFGS: 71 12:44:00 -222.489066 10.165353 BFGS: 72 12:44:00 -223.558912 10.193146 BFGS: 73 12:44:00 -224.627530 10.171657 BFGS: 74 12:44:00 -225.693774 10.160527 BFGS: 75 12:44:00 -226.756116 10.080325 BFGS: 76 12:44:00 -227.798772 9.980640 BFGS: 77 12:44:00 -228.818966 9.737947 BFGS: 78 12:44:00 -230.058749 9.668968 BFGS: 79 12:44:00 -231.195312 9.832860 BFGS: 80 12:44:00 -232.324958 9.937470 BFGS: 81 12:44:01 -233.456992 9.970501 BFGS: 82 12:44:01 -234.587832 9.914315 BFGS: 83 12:44:01 -235.699504 9.794477 BFGS: 84 12:44:01 -236.798745 9.631263 BFGS: 85 12:44:01 -237.888847 9.445510 BFGS: 86 12:44:01 -238.976051 9.228821 BFGS: 87 12:44:01 -240.054916 9.023761 BFGS: 88 12:44:01 -241.126556 8.929898 BFGS: 89 12:44:01 -242.176745 8.823851 BFGS: 90 12:44:01 -243.213783 8.705737 BFGS: 91 12:44:02 -244.216806 8.576883 BFGS: 92 12:44:02 -245.209270 8.437626 BFGS: 93 12:44:02 -246.175905 8.287264 BFGS: 94 12:44:02 -247.135963 8.126258 BFGS: 95 12:44:02 -248.078186 7.951739 BFGS: 96 12:44:02 -249.021007 7.765044 BFGS: 97 12:44:02 -249.953978 7.561248 BFGS: 98 12:44:02 -250.896035 7.343389 BFGS: 99 12:44:02 -251.831623 7.104440 BFGS: 100 12:44:02 -252.779593 6.851140 BFGS: 101 12:44:02 -253.707487 6.578389 BFGS: 102 12:44:03 -254.641137 6.356571 BFGS: 103 12:44:03 -255.508026 6.375584 BFGS: 104 12:44:03 -256.391829 6.249436 BFGS: 105 12:44:03 -257.189013 6.052365 BFGS: 106 12:44:03 -257.974231 5.439059 BFGS: 107 12:44:03 -258.688087 5.329887 BFGS: 108 12:44:03 -259.366468 5.126385 BFGS: 109 12:44:03 -259.996929 5.034632 BFGS: 110 12:44:03 -260.602272 4.685589 BFGS: 111 12:44:03 -261.153736 4.612890 BFGS: 112 12:44:03 -261.656866 4.213076 BFGS: 113 12:44:03 -262.096729 4.108090 BFGS: 114 12:44:03 -262.464257 3.716086 BFGS: 115 12:44:04 -262.780207 3.519413 BFGS: 116 12:44:04 -263.044749 3.113424 BFGS: 117 12:44:04 -263.294000 2.894803 BFGS: 118 12:44:04 -263.527962 2.756787 BFGS: 119 12:44:04 -263.771492 2.682989 BFGS: 120 12:44:04 -264.029522 3.272216 BFGS: 121 12:44:04 -264.297948 3.665774 BFGS: 122 12:44:04 -264.534623 2.891232 BFGS: 123 12:44:04 -264.727899 3.138064 BFGS: 124 12:44:04 -264.963550 3.358898 BFGS: 125 12:44:04 -265.363468 2.452068 BFGS: 126 12:44:04 -265.694780 2.207465 BFGS: 127 12:44:04 -265.965450 2.644985 BFGS: 128 12:44:04 -266.077108 2.393865 BFGS: 129 12:44:05 -266.221330 2.299111 BFGS: 130 12:44:05 -266.353111 2.356776 BFGS: 131 12:44:05 -266.485557 2.772569 BFGS: 132 12:44:05 -266.641931 1.907864 BFGS: 133 12:44:05 -266.848979 2.131018 BFGS: 134 12:44:05 -267.014516 2.330046 BFGS: 135 12:44:05 -267.175714 2.402278 BFGS: 136 12:44:05 -267.330023 2.354622 BFGS: 137 12:44:05 -267.476083 2.164350 BFGS: 138 12:44:05 -267.543152 4.758659 BFGS: 139 12:44:05 -267.846965 1.936125 BFGS: 140 12:44:05 -268.074458 1.978633 BFGS: 141 12:44:06 -268.282894 1.887227 BFGS: 142 12:44:06 -268.477042 1.995757 BFGS: 143 12:44:06 -268.667519 2.431766 BFGS: 144 12:44:06 -268.856153 2.752787 BFGS: 145 12:44:06 -269.039154 3.207406 BFGS: 146 12:44:06 -269.240591 3.522234 BFGS: 147 12:44:06 -269.444420 3.719435 BFGS: 148 12:44:06 -269.637289 3.760379 BFGS: 149 12:44:06 -269.901113 3.478656 BFGS: 150 12:44:06 -270.142786 3.348563 BFGS: 151 12:44:06 -270.404948 2.794736 BFGS: 152 12:44:06 -270.657583 2.870055 BFGS: 153 12:44:07 -270.908248 2.882570 BFGS: 154 12:44:07 -271.174618 2.865782 BFGS: 155 12:44:07 -271.473912 3.544278 BFGS: 156 12:44:07 -271.784433 2.746276 BFGS: 157 12:44:07 -271.992374 2.948543 BFGS: 158 12:44:07 -272.193458 2.861153 BFGS: 159 12:44:07 -272.362623 3.141933 BFGS: 160 12:44:07 -272.559191 2.573448 BFGS: 161 12:44:07 -272.728141 2.401254 BFGS: 162 12:44:07 -272.892637 2.119346 BFGS: 163 12:44:07 -273.078621 2.416423 BFGS: 164 12:44:07 -273.264348 2.673846 BFGS: 165 12:44:08 -273.457747 2.802856 BFGS: 166 12:44:08 -273.654905 2.672192 BFGS: 167 12:44:08 -273.878271 2.882330 BFGS: 168 12:44:08 -274.102953 2.736575 BFGS: 169 12:44:08 -274.301201 2.880840 BFGS: 170 12:44:08 -274.494847 3.069753 BFGS: 171 12:44:08 -274.659546 2.428968 BFGS: 172 12:44:08 -274.797444 1.870638 BFGS: 173 12:44:08 -274.836129 2.255187 BFGS: 174 12:44:08 -274.911307 1.722766 BFGS: 175 12:44:08 -274.944891 1.573140 BFGS: 176 12:44:09 -274.968092 1.441126 BFGS: 177 12:44:09 -274.987012 1.112016 BFGS: 178 12:44:09 -275.004692 1.017469 BFGS: 179 12:44:09 -275.026285 0.937075 BFGS: 180 12:44:09 -275.038652 0.961299 BFGS: 181 12:44:09 -275.048246 0.856795 BFGS: 182 12:44:09 -275.054493 0.825944 BFGS: 183 12:44:09 -275.059091 0.740744 BFGS: 184 12:44:09 -275.061876 0.693955 BFGS: 185 12:44:09 -275.063824 0.649535 BFGS: 186 12:44:09 -275.065546 0.636258 BFGS: 187 12:44:10 -275.067411 0.593114 BFGS: 188 12:44:10 -275.068677 0.537799 BFGS: 189 12:44:10 -275.069410 0.495838 BFGS: 190 12:44:10 -275.069970 0.495455 BFGS: 191 12:44:10 -275.070793 0.492873 BFGS: 192 12:44:10 -275.072044 0.489534 BFGS: 193 12:44:10 -275.074003 0.473834 BFGS: 194 12:44:10 -275.076577 0.440764 BFGS: 195 12:44:10 -275.080010 0.387693 BFGS: 196 12:44:10 -275.084012 0.412676 BFGS: 197 12:44:11 -275.088157 0.407621 BFGS: 198 12:44:11 -275.091308 0.310420 BFGS: 199 12:44:11 -275.093388 0.205973 BFGS: 200 12:44:11 -275.094654 0.167480 BFGS: 201 12:44:11 -275.095503 0.157897 BFGS: 202 12:44:11 -275.096126 0.108329 BFGS: 203 12:44:11 -275.096530 0.072922 BFGS: 204 12:44:11 -275.096780 0.073875 BFGS: 205 12:44:11 -275.096917 0.059944 BFGS: 206 12:44:12 -275.096981 0.041513 BFGS: 207 12:44:12 -275.097012 0.034682 BFGS: 208 12:44:12 -275.097033 0.030130 BFGS: 209 12:44:12 -275.097052 0.028603 BFGS: 210 12:44:12 -275.097070 0.024735 BFGS: 211 12:44:12 -275.097085 0.021381 BFGS: 212 12:44:12 -275.097097 0.019527 BFGS: 213 12:44:12 -275.097106 0.014673 BFGS: 214 12:44:12 -275.097111 0.009459 BFGS: 215 12:44:12 -275.097114 0.004609 BFGS: 216 12:44:13 -275.097114 0.002719 BFGS: 217 12:44:13 -275.097115 0.002535 BFGS: 218 12:44:13 -275.097115 0.002317 BFGS: 219 12:44:13 -275.097115 0.002203 BFGS: 220 12:44:13 -275.097115 0.002066 BFGS: 221 12:44:13 -275.097115 0.002111 BFGS: 222 12:44:13 -275.097115 0.002174 BFGS: 223 12:44:13 -275.097115 0.002139 BFGS: 224 12:44:13 -275.097115 0.002209 BFGS: 225 12:44:13 -275.097115 0.002032 BFGS: 226 12:44:13 -275.097116 0.001392 BFGS: 227 12:44:13 -275.097116 0.000836 BFGS: 228 12:44:14 -275.097116 0.000401 BFGS: 229 12:44:14 -275.097116 0.000357 BFGS: 230 12:44:14 -275.097116 0.000171 BFGS: 231 12:44:14 -275.097116 0.000102 BFGS: 232 12:44:14 -275.097116 0.000070 BFGS: 233 12:44:14 -275.097116 0.000072 BFGS: 234 12:44:14 -275.097116 0.000036 BFGS: 235 12:44:14 -275.097116 0.000017 BFGS: 236 12:44:14 -275.097116 0.000010 BFGS: 237 12:44:14 -275.097116 0.000007 BFGS: 238 12:44:15 -275.097116 0.000002 BFGS: 239 12:44:15 -275.097116 0.000001 BFGS: 240 12:44:15 -275.097116 0.000000 BFGS: 241 12:44:15 -275.097116 0.000000 BFGS: 242 12:44:15 -275.097116 0.000000 BFGS: 243 12:44:15 -275.097116 0.000000 BFGS: 244 12:44:15 -275.097116 0.000000 BFGS: 245 12:44:15 -275.097116 0.000000 BFGS: 246 12:44:15 -275.097116 0.000000 BFGS: 247 12:44:15 -275.097116 0.000000 BFGS: 248 12:44:16 -275.097116 0.000000 BFGS: 249 12:44:16 -275.097116 0.000000 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