element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:12:38 -1207.429625 5.365744 BFGS: 1 16:12:39 -1213.733872 2.513046 BFGS: 2 16:12:41 -1216.890075 1.832597 BFGS: 3 16:12:42 -1220.061315 1.548633 BFGS: 4 16:12:43 -1221.800437 0.809970 BFGS: 5 16:12:44 -1222.290967 0.503566 BFGS: 6 16:12:45 -1222.885444 0.419220 BFGS: 7 16:12:48 -1223.188353 0.247777 BFGS: 8 16:12:50 -1223.269953 0.181142 BFGS: 9 16:12:52 -1223.316384 0.166361 BFGS: 10 16:12:55 -1223.358531 0.134267 BFGS: 11 16:12:56 -1223.384039 0.090387 BFGS: 12 16:12:59 -1223.394341 0.074385 BFGS: 13 16:13:01 -1223.398556 0.078299 BFGS: 14 16:13:04 -1223.400305 0.081947 BFGS: 15 16:13:06 -1223.400896 0.083470 BFGS: 16 16:13:07 -1223.401358 0.083986 BFGS: 17 16:13:08 -1223.402376 0.084041 BFGS: 18 16:13:09 -1223.404557 0.082866 BFGS: 19 16:13:10 -1223.408936 0.078773 BFGS: 20 16:13:11 -1223.413591 0.076013 BFGS: 21 16:13:12 -1223.418613 0.071172 BFGS: 22 16:13:13 -1223.423800 0.067787 BFGS: 23 16:13:14 -1223.428984 0.070676 BFGS: 24 16:13:15 -1223.434081 0.072074 BFGS: 25 16:13:16 -1223.439052 0.072087 BFGS: 26 16:13:18 -1223.443876 0.070798 BFGS: 27 16:13:18 -1223.448528 0.068283 BFGS: 28 16:13:19 -1223.452976 0.064615 BFGS: 29 16:13:20 -1223.457180 0.059853 BFGS: 30 16:13:21 -1223.461089 0.054042 BFGS: 31 16:13:22 -1223.464645 0.047206 BFGS: 32 16:13:23 -1223.467780 0.039334 BFGS: 33 16:13:24 -1223.470414 0.031006 BFGS: 34 16:13:24 -1223.472447 0.023362 BFGS: 35 16:13:25 -1223.473737 0.015675 BFGS: 36 16:13:26 -1223.474083 0.009638 BFGS: 37 16:13:27 -1223.474205 0.005868 BFGS: 38 16:13:27 -1223.474312 0.002380 BFGS: 39 16:13:28 -1223.474324 0.001431 BFGS: 40 16:13:29 -1223.474326 0.000758 BFGS: 41 16:13:30 -1223.474327 0.000308 BFGS: 42 16:13:31 -1223.474327 0.000072 BFGS: 43 16:13:32 -1223.474327 0.000025 BFGS: 44 16:13:32 -1223.474327 0.000003 BFGS: 45 16:13:33 -1223.474327 0.000000 BFGS: 46 16:13:34 -1223.474327 0.000000 BFGS: 47 16:13:35 -1223.474327 0.000000 BFGS: 48 16:13:36 -1223.474327 0.000000 BFGS: 49 16:13:37 -1223.474327 0.000000 Minimization converged after 49 steps. Maximum force component: 5.3180360451433116e-09 eV/Angstrom Maximum stress component: 4.741272970083813e-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', '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', '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', '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', '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', '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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10373136 0.89626864 0.1453647 ] [0.10373136 0.20746271 0.1453647 ] [0.79253729 0.89626864 0.1453647 ] [0.89626864 0.10373136 0.8546353 ] [0.20746271 0.10373136 0.8546353 ] [0.89626864 0.79253729 0.8546353 ] [0.77039802 0.22960198 0.47869803] [0.77039802 0.54079604 0.47869803] [0.45920396 0.22960198 0.47869803] [0.56293531 0.43706469 0.18796864] [0.87412938 0.43706469 0.18796864] [0.56293531 0.12587062 0.18796864] [0.43706469 0.56293531 0.81203136] [0.43706469 0.87412938 0.81203136] [0.12587062 0.56293531 0.81203136] [0.22960198 0.77039802 0.52130197] [0.54079604 0.77039802 0.52130197] [0.22960198 0.45920396 0.52130197] [0.14029973 0.85970027 0.09480804] [0.14029973 0.28059945 0.09480804] [0.71940055 0.85970027 0.09480804] [0.85970027 0.14029973 0.90519196] [0.28059945 0.14029973 0.90519196] [0.85970027 0.71940055 0.90519196] [0.80696639 0.19303361 0.42814137] [0.80696639 0.61393279 0.42814137] [0.38606721 0.19303361 0.42814137] [0.52636694 0.47363306 0.23852529] [0.94726612 0.47363306 0.23852529] [0.52636694 0.05273388 0.23852529] [0.47363306 0.52636694 0.76147471] [0.47363306 0.94726612 0.76147471] [0.05273388 0.52636694 0.76147471] [0.19303361 0.80696639 0.57185863] [0.61393279 0.80696639 0.57185863] [0.19303361 0.38606721 0.57185863] [0.69974339 0.12689425 0.15552865] [0.87310575 0.57284914 0.15552865] [0.42715086 0.30025661 0.15552865] [0.12689425 0.69974339 0.84447135] [0.57284914 0.87310575 0.84447135] [0.30025661 0.42715086 0.84447135] [0.36641006 0.46022759 0.48886198] [0.53977241 0.90618247 0.48886198] [0.09381753 0.63358994 0.48886198] [0.79356092 0.03307672 0.17780468] [0.2395158 0.20643908 0.17780468] [0.96692328 0.7604842 0.17780468] [0.03307672 0.79356092 0.82219532] [0.20643908 0.2395158 0.82219532] [0.7604842 0.96692328 0.82219532] [0.46022759 0.36641006 0.51113802] [0.90618247 0.53977241 0.51113802] [0.63358994 0.09381753 0.51113802] [0.30025661 0.87310575 0.84447135] [0.12689425 0.42715086 0.84447135] [0.57284914 0.69974339 0.84447135] [0.87310575 0.30025661 0.15552865] [0.42715086 0.12689425 0.15552865] [0.69974339 0.57284914 0.15552865] [0.96692328 0.20643908 0.17780468] [0.79356092 0.7604842 0.17780468] [0.2395158 0.03307672 0.17780468] [0.53977241 0.63358994 0.48886198] [0.09381753 0.46022759 0.48886198] [0.36641006 0.90618247 0.48886198] [0.63358994 0.53977241 0.51113802] [0.46022759 0.09381753 0.51113802] [0.90618247 0.36641006 0.51113802] [0.20643908 0.96692328 0.82219532] [0.7604842 0.79356092 0.82219532] [0.03307672 0.2395158 0.82219532] [0.61421291 0.06793834 0.10461484] [0.93206166 0.54627457 0.10461484] [0.45372543 0.38578709 0.10461484] [0.06793834 0.61421291 0.89538516] [0.54627457 0.93206166 0.89538516] [0.38578709 0.45372543 0.89538516] [0.28087958 0.40127168 0.43794817] [0.59872832 0.8796079 0.43794817] [0.1203921 0.71912042 0.43794817] [0.73460501 0.94754624 0.2287185 ] [0.21294123 0.26539499 0.2287185 ] [0.05245376 0.78705877 0.2287185 ] [0.94754624 0.73460501 0.7712815 ] [0.26539499 0.21294123 0.7712815 ] [0.78705877 0.05245376 0.7712815 ] [0.40127168 0.28087958 0.56205183] [0.8796079 0.59872832 0.56205183] [0.71912042 0.1203921 0.56205183] [0.38578709 0.93206166 0.89538516] [0.06793834 0.45372543 0.89538516] [0.54627457 0.61421291 0.89538516] [0.93206166 0.38578709 0.10461484] [0.45372543 0.06793834 0.10461484] [0.61421291 0.54627457 0.10461484] [0.05245376 0.26539499 0.2287185 ] [0.73460501 0.78705877 0.2287185 ] [0.21294123 0.94754624 0.2287185 ] [0.59872832 0.71912042 0.43794817] [0.1203921 0.40127168 0.43794817] [0.28087958 0.8796079 0.43794817] [0.71912042 0.59872832 0.56205183] [0.40127168 0.1203921 0.56205183] [0.8796079 0.28087958 0.56205183] [0.26539499 0.05245376 0.7712815 ] [0.78705877 0.73460501 0.7712815 ] [0.94754624 0.21294123 0.7712815 ] [0.63282583 0.68567489 0.07413984] [0.31432511 0.94715093 0.07413984] [0.05284907 0.36717417 0.07413984] [0.68567489 0.63282583 0.92586016] [0.94715093 0.31432511 0.92586016] [0.36717417 0.05284907 0.92586016] [0.29949249 0.01900823 0.40747317] [0.98099177 0.28048427 0.40747317] [0.71951573 0.70050751 0.40747317] [0.35234156 0.96615916 0.2591935 ] [0.6138176 0.64765844 0.2591935 ] [0.03384084 0.3861824 0.2591935 ] [0.96615916 0.35234156 0.7408065 ] [0.64765844 0.6138176 0.7408065 ] [0.3861824 0.03384084 0.7408065 ] [0.01900823 0.29949249 0.59252683] [0.28048427 0.98099177 0.59252683] [0.70050751 0.71951573 0.59252683] [0.36717417 0.31432511 0.92586016] [0.68567489 0.05284907 0.92586016] [0.94715093 0.63282583 0.92586016] [0.31432511 0.36717417 0.07413984] [0.05284907 0.68567489 0.07413984] [0.63282583 0.94715093 0.07413984] [0.03384084 0.64765844 0.2591935 ] [0.35234156 0.3861824 0.2591935 ] [0.6138176 0.96615916 0.2591935 ] [0.98099177 0.70050751 0.40747317] [0.71951573 0.01900823 0.40747317] [0.29949249 0.28048427 0.40747317] [0.70050751 0.98099177 0.59252683] [0.01900823 0.71951573 0.59252683] [0.28048427 0.29949249 0.59252683] [0.64765844 0.03384084 0.7408065 ] [0.3861824 0.35234156 0.7408065 ] [0.96615916 0.6138176 0.7408065 ] [0.49241425 0.82720515 0.04077693] [0.17279485 0.6652091 0.04077693] [0.3347909 0.50758575 0.04077693] [0.82720515 0.49241425 0.95922307] [0.6652091 0.17279485 0.95922307] [0.50758575 0.3347909 0.95922307] [0.15908091 0.16053848 0.37411026] [0.83946152 0.99854243 0.37411026] [0.00145757 0.84091909 0.37411026] [0.49387182 0.82574758 0.29255641] [0.33187577 0.50612818 0.29255641] [0.17425242 0.66812423 0.29255641] [0.82574758 0.49387182 0.70744359] [0.50612818 0.33187577 0.70744359] [0.66812423 0.17425242 0.70744359] [0.16053848 0.15908091 0.62588974] [0.99854243 0.83946152 0.62588974] [0.84091909 0.00145757 0.62588974] [0.50758575 0.17279485 0.95922307] [0.82720515 0.3347909 0.95922307] [0.6652091 0.49241425 0.95922307] [0.17279485 0.50758575 0.04077693] [0.3347909 0.82720515 0.04077693] [0.49241425 0.6652091 0.04077693] [0.17425242 0.50612818 0.29255641] [0.49387182 0.66812423 0.29255641] [0.33187577 0.82574758 0.29255641] [0.83946152 0.84091909 0.37411026] [0.00145757 0.16053848 0.37411026] [0.15908091 0.99854243 0.37411026] [0.84091909 0.83946152 0.62588974] [0.16053848 0.00145757 0.62588974] [0.99854243 0.15908091 0.62588974] [0.50612818 0.17425242 0.70744359] [0.66812423 0.49387182 0.70744359] [0.82574758 0.33187577 0.70744359]] cellpar = Cell([[9.261510031296437, -1.2612298872565006e-18, 1.312215773639287e-38], [-4.6307550156482185, 8.020702964507125, 6.505158880212845e-38], [-1.6423212684405736e-36, -1.178354442250849e-37, 26.32621808269282]]) forces = [[ 2.51198209e-09 -1.45029354e-09 -4.85786018e-11] [ 8.02256090e-26 2.90058707e-09 -4.85786018e-11] [-2.51198209e-09 -1.45029354e-09 -4.85786018e-11] [-2.51198209e-09 1.45029354e-09 4.85786018e-11] [ 2.51198209e-09 1.45029354e-09 4.85786018e-11] [-4.76163390e-26 -2.90058707e-09 4.85786018e-11] [ 2.51198209e-09 -1.45029354e-09 -4.85786018e-11] [ 4.93815915e-25 2.90058707e-09 -4.85786018e-11] [-2.51198209e-09 -1.45029354e-09 -4.85786018e-11] [-2.51198209e-09 1.45029354e-09 4.85786018e-11] [ 2.51198209e-09 1.45029354e-09 4.85786018e-11] [-7.98438878e-25 -2.90058707e-09 4.85786018e-11] [ 2.51198209e-09 -1.45029354e-09 -4.85786018e-11] [ 5.26425185e-25 2.90058707e-09 -4.85786018e-11] [-2.51198209e-09 -1.45029354e-09 -4.85786018e-11] [-2.51198209e-09 1.45029354e-09 4.85786018e-11] [ 2.51198209e-09 1.45029354e-09 4.85786018e-11] [-8.02256090e-26 -2.90058707e-09 4.85786018e-11] [-4.60555431e-09 2.65901802e-09 -3.95861462e-09] [ 1.27452642e-25 -5.31803605e-09 -3.95861462e-09] [ 4.60555431e-09 2.65901802e-09 -3.95861462e-09] [ 4.60555431e-09 -2.65901802e-09 3.95861462e-09] [-4.60555431e-09 -2.65901802e-09 3.95861462e-09] [ 4.16574745e-25 5.31803605e-09 3.95861462e-09] [-4.60555431e-09 2.65901802e-09 -3.95861462e-09] [-3.51356205e-25 -5.31803605e-09 -3.95861462e-09] [ 4.60555431e-09 2.65901802e-09 -3.95861462e-09] [ 4.60555431e-09 -2.65901802e-09 3.95861462e-09] [-4.60555431e-09 -2.65901802e-09 3.95861462e-09] [ 3.51356205e-25 5.31803605e-09 3.95861462e-09] [-4.60555431e-09 2.65901802e-09 -3.95861462e-09] [ 6.22341016e-26 -5.31803605e-09 -3.95861462e-09] [ 4.60555431e-09 2.65901802e-09 -3.95861462e-09] [ 4.60555431e-09 -2.65901802e-09 3.95861462e-09] [-4.60555431e-09 -2.65901802e-09 3.95861462e-09] [-5.41042948e-25 5.31803605e-09 3.95861462e-09] [-1.71676089e-09 -2.81146760e-10 2.52591349e-09] [ 1.10186068e-09 -1.34618516e-09 2.52591349e-09] [ 6.14900209e-10 1.62733192e-09 2.52591349e-09] [ 6.14900209e-10 -1.62733192e-09 -2.52591349e-09] [-1.71676089e-09 2.81146760e-10 -2.52591349e-09] [ 1.10186068e-09 1.34618516e-09 -2.52591349e-09] [-1.71676089e-09 -2.81146760e-10 2.52591349e-09] [ 1.10186068e-09 -1.34618516e-09 2.52591349e-09] [ 6.14900209e-10 1.62733192e-09 2.52591349e-09] [ 6.14900209e-10 -1.62733192e-09 -2.52591349e-09] [-1.71676089e-09 2.81146760e-10 -2.52591349e-09] [ 1.10186068e-09 1.34618516e-09 -2.52591349e-09] [-1.71676089e-09 -2.81146760e-10 2.52591349e-09] [ 1.10186068e-09 -1.34618516e-09 2.52591349e-09] [ 6.14900209e-10 1.62733192e-09 2.52591349e-09] [ 6.14900209e-10 -1.62733192e-09 -2.52591349e-09] [-1.71676089e-09 2.81146760e-10 -2.52591349e-09] [ 1.10186068e-09 1.34618516e-09 -2.52591349e-09] [ 1.71676089e-09 2.81146760e-10 -2.52591349e-09] [-1.10186068e-09 1.34618516e-09 -2.52591349e-09] [-6.14900209e-10 -1.62733192e-09 -2.52591349e-09] [-6.14900209e-10 1.62733192e-09 2.52591349e-09] [ 1.71676089e-09 -2.81146760e-10 2.52591349e-09] [-1.10186068e-09 -1.34618516e-09 2.52591349e-09] [ 1.71676089e-09 2.81146760e-10 -2.52591349e-09] [-1.10186068e-09 1.34618516e-09 -2.52591349e-09] [-6.14900209e-10 -1.62733192e-09 -2.52591349e-09] [-6.14900209e-10 1.62733192e-09 2.52591349e-09] [ 1.71676089e-09 -2.81146760e-10 2.52591349e-09] [-1.10186068e-09 -1.34618516e-09 2.52591349e-09] [ 1.71676089e-09 2.81146760e-10 -2.52591349e-09] [-1.10186068e-09 1.34618516e-09 -2.52591349e-09] [-6.14900209e-10 -1.62733192e-09 -2.52591349e-09] [-6.14900209e-10 1.62733192e-09 2.52591349e-09] [ 1.71676089e-09 -2.81146760e-10 2.52591349e-09] [-1.10186068e-09 -1.34618516e-09 2.52591349e-09] [-7.58354318e-10 -1.04988307e-10 -1.79154555e-09] [ 4.70099700e-10 -6.04259951e-10 -1.79154555e-09] [ 2.88254618e-10 7.09248258e-10 -1.79154555e-09] [ 2.88254618e-10 -7.09248258e-10 1.79154555e-09] [-7.58354318e-10 1.04988307e-10 1.79154555e-09] [ 4.70099700e-10 6.04259951e-10 1.79154555e-09] [-7.58354318e-10 -1.04988307e-10 -1.79154555e-09] [ 4.70099700e-10 -6.04259951e-10 -1.79154555e-09] [ 2.88254618e-10 7.09248258e-10 -1.79154555e-09] [ 2.88254618e-10 -7.09248258e-10 1.79154555e-09] [-7.58354318e-10 1.04988307e-10 1.79154555e-09] [ 4.70099700e-10 6.04259951e-10 1.79154555e-09] [-7.58354318e-10 -1.04988307e-10 -1.79154555e-09] [ 4.70099700e-10 -6.04259951e-10 -1.79154555e-09] [ 2.88254618e-10 7.09248258e-10 -1.79154555e-09] [ 2.88254618e-10 -7.09248258e-10 1.79154555e-09] [-7.58354318e-10 1.04988307e-10 1.79154555e-09] [ 4.70099700e-10 6.04259951e-10 1.79154555e-09] [ 7.58354318e-10 1.04988307e-10 1.79154555e-09] [-4.70099700e-10 6.04259951e-10 1.79154555e-09] [-2.88254618e-10 -7.09248258e-10 1.79154555e-09] [-2.88254618e-10 7.09248258e-10 -1.79154555e-09] [ 7.58354318e-10 -1.04988307e-10 -1.79154555e-09] [-4.70099700e-10 -6.04259951e-10 -1.79154555e-09] [ 7.58354318e-10 1.04988307e-10 1.79154555e-09] [-4.70099700e-10 6.04259951e-10 1.79154555e-09] [-2.88254618e-10 -7.09248258e-10 1.79154555e-09] [-2.88254618e-10 7.09248258e-10 -1.79154555e-09] [ 7.58354318e-10 -1.04988307e-10 -1.79154555e-09] [-4.70099700e-10 -6.04259951e-10 -1.79154555e-09] [ 7.58354318e-10 1.04988307e-10 1.79154555e-09] [-4.70099700e-10 6.04259951e-10 1.79154555e-09] [-2.88254618e-10 -7.09248258e-10 1.79154555e-09] [-2.88254618e-10 7.09248258e-10 -1.79154555e-09] [ 7.58354318e-10 -1.04988307e-10 -1.79154555e-09] [-4.70099700e-10 -6.04259951e-10 -1.79154555e-09] [-2.63745024e-09 3.85596779e-09 3.59774009e-09] [-2.02064095e-09 -4.21208280e-09 3.59774009e-09] [ 4.65809118e-09 3.56115008e-10 3.59774009e-09] [ 4.65809118e-09 -3.56115008e-10 -3.59774009e-09] [-2.63745024e-09 -3.85596779e-09 -3.59774009e-09] [-2.02064095e-09 4.21208280e-09 -3.59774009e-09] [-2.63745024e-09 3.85596779e-09 3.59774009e-09] [-2.02064095e-09 -4.21208280e-09 3.59774009e-09] [ 4.65809118e-09 3.56115008e-10 3.59774009e-09] [ 4.65809118e-09 -3.56115008e-10 -3.59774009e-09] [-2.63745024e-09 -3.85596779e-09 -3.59774009e-09] [-2.02064095e-09 4.21208280e-09 -3.59774009e-09] [-2.63745024e-09 3.85596779e-09 3.59774009e-09] [-2.02064095e-09 -4.21208280e-09 3.59774009e-09] [ 4.65809118e-09 3.56115008e-10 3.59774009e-09] [ 4.65809118e-09 -3.56115008e-10 -3.59774009e-09] [-2.63745024e-09 -3.85596779e-09 -3.59774009e-09] [-2.02064095e-09 4.21208280e-09 -3.59774009e-09] [ 2.63745024e-09 -3.85596779e-09 -3.59774009e-09] [ 2.02064095e-09 4.21208280e-09 -3.59774009e-09] [-4.65809118e-09 -3.56115008e-10 -3.59774009e-09] [-4.65809118e-09 3.56115008e-10 3.59774009e-09] [ 2.63745024e-09 3.85596779e-09 3.59774009e-09] [ 2.02064095e-09 -4.21208280e-09 3.59774009e-09] [ 2.63745024e-09 -3.85596779e-09 -3.59774009e-09] [ 2.02064095e-09 4.21208280e-09 -3.59774009e-09] [-4.65809118e-09 -3.56115008e-10 -3.59774009e-09] [-4.65809118e-09 3.56115008e-10 3.59774009e-09] [ 2.63745024e-09 3.85596779e-09 3.59774009e-09] [ 2.02064095e-09 -4.21208280e-09 3.59774009e-09] [ 2.63745024e-09 -3.85596779e-09 -3.59774009e-09] [ 2.02064095e-09 4.21208280e-09 -3.59774009e-09] [-4.65809118e-09 -3.56115008e-10 -3.59774009e-09] [-4.65809118e-09 3.56115008e-10 3.59774009e-09] [ 2.63745024e-09 3.85596779e-09 3.59774009e-09] [ 2.02064095e-09 -4.21208280e-09 3.59774009e-09] [-3.86017275e-10 2.93544708e-09 -7.36448294e-11] [-2.34916311e-09 -1.80202431e-09 -7.36448294e-11] [ 2.73518038e-09 -1.13342277e-09 -7.36448294e-11] [ 2.73518038e-09 1.13342277e-09 7.36448294e-11] [-3.86017275e-10 -2.93544708e-09 7.36448294e-11] [-2.34916311e-09 1.80202431e-09 7.36448294e-11] [-3.86017275e-10 2.93544708e-09 -7.36448294e-11] [-2.34916311e-09 -1.80202431e-09 -7.36448294e-11] [ 2.73518038e-09 -1.13342277e-09 -7.36448294e-11] [ 2.73518038e-09 1.13342277e-09 7.36448294e-11] [-3.86017275e-10 -2.93544708e-09 7.36448294e-11] [-2.34916311e-09 1.80202431e-09 7.36448294e-11] [-3.86017275e-10 2.93544708e-09 -7.36448294e-11] [-2.34916311e-09 -1.80202431e-09 -7.36448294e-11] [ 2.73518038e-09 -1.13342277e-09 -7.36448294e-11] [ 2.73518038e-09 1.13342277e-09 7.36448294e-11] [-3.86017275e-10 -2.93544708e-09 7.36448294e-11] [-2.34916311e-09 1.80202431e-09 7.36448294e-11] [ 3.86017275e-10 -2.93544708e-09 7.36448294e-11] [ 2.34916311e-09 1.80202431e-09 7.36448294e-11] [-2.73518038e-09 1.13342277e-09 7.36448294e-11] [-2.73518038e-09 -1.13342277e-09 -7.36448294e-11] [ 3.86017275e-10 2.93544708e-09 -7.36448294e-11] [ 2.34916311e-09 -1.80202431e-09 -7.36448294e-11] [ 3.86017275e-10 -2.93544708e-09 7.36448294e-11] [ 2.34916311e-09 1.80202431e-09 7.36448294e-11] [-2.73518038e-09 1.13342277e-09 7.36448294e-11] [-2.73518038e-09 -1.13342277e-09 -7.36448294e-11] [ 3.86017275e-10 2.93544708e-09 -7.36448294e-11] [ 2.34916311e-09 -1.80202431e-09 -7.36448294e-11] [ 3.86017275e-10 -2.93544708e-09 7.36448294e-11] [ 2.34916311e-09 1.80202431e-09 7.36448294e-11] [-2.73518038e-09 1.13342277e-09 7.36448294e-11] [-2.73518038e-09 -1.13342277e-09 -7.36448294e-11] [ 3.86017275e-10 2.93544708e-09 -7.36448294e-11] [ 2.34916311e-09 -1.80202431e-09 -7.36448294e-11]] stress = [ 3.78030927e-11 3.78030927e-11 4.74127297e-11 6.74438702e-46 2.36011561e-46 -1.69962799e-27] energy per atom = -6.797079594359219 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0