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 16:04:28 -1207.429625 5.3657 BFGS: 1 16:04:28 -1213.733872 2.5130 BFGS: 2 16:04:29 -1216.890075 1.8326 BFGS: 3 16:04:29 -1220.061315 1.5486 BFGS: 4 16:04:30 -1221.800437 0.8100 BFGS: 5 16:04:31 -1222.290967 0.5036 BFGS: 6 16:04:31 -1222.885444 0.4192 BFGS: 7 16:04:32 -1223.188353 0.2478 BFGS: 8 16:04:32 -1223.269953 0.1811 BFGS: 9 16:04:33 -1223.316384 0.1664 BFGS: 10 16:04:34 -1223.358531 0.1343 BFGS: 11 16:04:34 -1223.384039 0.0904 BFGS: 12 16:04:35 -1223.394341 0.0744 BFGS: 13 16:04:36 -1223.398556 0.0783 BFGS: 14 16:04:37 -1223.400305 0.0819 BFGS: 15 16:04:37 -1223.400896 0.0835 BFGS: 16 16:04:38 -1223.401358 0.0840 BFGS: 17 16:04:39 -1223.402376 0.0840 BFGS: 18 16:04:40 -1223.404557 0.0829 BFGS: 19 16:04:40 -1223.408936 0.0788 BFGS: 20 16:04:41 -1223.413591 0.0760 BFGS: 21 16:04:41 -1223.418613 0.0712 BFGS: 22 16:04:42 -1223.423800 0.0678 BFGS: 23 16:04:42 -1223.428984 0.0707 BFGS: 24 16:04:43 -1223.434081 0.0721 BFGS: 25 16:04:43 -1223.439052 0.0721 BFGS: 26 16:04:44 -1223.443876 0.0708 BFGS: 27 16:04:44 -1223.448528 0.0683 BFGS: 28 16:04:45 -1223.452976 0.0646 BFGS: 29 16:04:46 -1223.457180 0.0599 BFGS: 30 16:04:46 -1223.461089 0.0540 BFGS: 31 16:04:47 -1223.464645 0.0472 BFGS: 32 16:04:48 -1223.467780 0.0393 BFGS: 33 16:04:48 -1223.470414 0.0310 BFGS: 34 16:04:49 -1223.472447 0.0234 BFGS: 35 16:04:50 -1223.473737 0.0157 BFGS: 36 16:04:51 -1223.474083 0.0096 BFGS: 37 16:04:51 -1223.474205 0.0059 BFGS: 38 16:04:52 -1223.474312 0.0024 BFGS: 39 16:04:53 -1223.474324 0.0014 BFGS: 40 16:04:53 -1223.474326 0.0008 BFGS: 41 16:04:54 -1223.474327 0.0003 BFGS: 42 16:04:54 -1223.474327 0.0001 BFGS: 43 16:04:55 -1223.474327 0.0000 BFGS: 44 16:04:56 -1223.474327 0.0000 BFGS: 45 16:04:57 -1223.474327 0.0000 BFGS: 46 16:04:57 -1223.474327 0.0000 BFGS: 47 16:04:58 -1223.474327 0.0000 BFGS: 48 16:04:59 -1223.474327 0.0000 BFGS: 49 16:04:59 -1223.474327 0.0000 Minimization converged after 49 steps. Maximum force component: 5.318064705916853e-09 eV/Angstrom Maximum stress component: 4.741234819885677e-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([[9.261510031296432, -4.115440841950058e-18, -1.1396224040428593e-37], [-4.630755015648216, 8.020702964507125, -3.1220972979092773e-38], [3.900288417009223e-37, -4.43568715792462e-37, 26.326218082694876]]) forces = [[ 2.51203153e-09 -1.45032208e-09 -4.86028062e-11] [-6.87679839e-25 2.90064416e-09 -4.86028062e-11] [-2.51203153e-09 -1.45032208e-09 -4.86028062e-11] [-2.51203153e-09 1.45032208e-09 4.86028062e-11] [ 2.51203153e-09 1.45032208e-09 4.86028062e-11] [ 7.20289109e-25 -2.90064416e-09 4.86028062e-11] [ 2.51203153e-09 -1.45032208e-09 -4.86028062e-11] [-9.27084262e-25 2.90064416e-09 -4.86028062e-11] [-2.51203153e-09 -1.45032208e-09 -4.86028062e-11] [-2.51203153e-09 1.45032208e-09 4.86028062e-11] [ 2.51203153e-09 1.45032208e-09 4.86028062e-11] [ 4.48275416e-25 -2.90064416e-09 4.86028062e-11] [ 2.51203153e-09 -1.45032208e-09 -4.86028062e-11] [-4.48275416e-25 2.90064416e-09 -4.86028062e-11] [-2.51203153e-09 -1.45032208e-09 -4.86028062e-11] [-2.51203153e-09 1.45032208e-09 4.86028062e-11] [ 2.51203153e-09 1.45032208e-09 4.86028062e-11] [ 6.55070569e-25 -2.90064416e-09 4.86028062e-11] [-4.60557913e-09 2.65903235e-09 -3.95863593e-09] [-1.46122436e-24 -5.31806471e-09 -3.95863593e-09] [ 4.60557913e-09 2.65903235e-09 -3.95863593e-09] [ 4.60557913e-09 -2.65903235e-09 3.95863593e-09] [-4.60557913e-09 -2.65903235e-09 3.95863593e-09] [ 1.04763406e-24 5.31806471e-09 3.95863593e-09] [-4.60557913e-09 2.65903235e-09 -3.95863593e-09] [-5.68825210e-25 -5.31806471e-09 -3.95863593e-09] [ 4.60557913e-09 2.65903235e-09 -3.95863593e-09] [ 4.60557913e-09 -2.65903235e-09 3.95863593e-09] [-4.60557913e-09 -2.65903235e-09 3.95863593e-09] [ 1.87481467e-24 5.31806471e-09 3.95863593e-09] [-4.60557913e-09 2.65903235e-09 -3.95863593e-09] [ 4.54011022e-25 -5.31806471e-09 -3.95863593e-09] [ 4.60557913e-09 2.65903235e-09 -3.95863593e-09] [ 4.60557913e-09 -2.65903235e-09 3.95863593e-09] [-4.60557913e-09 -2.65903235e-09 3.95863593e-09] [-1.82521902e-24 5.31806471e-09 3.95863593e-09] [-1.71677315e-09 -2.81121173e-10 2.52592686e-09] [ 1.10184465e-09 -1.34620858e-09 2.52592686e-09] [ 6.14928500e-10 1.62732975e-09 2.52592686e-09] [ 6.14928500e-10 -1.62732975e-09 -2.52592686e-09] [-1.71677315e-09 2.81121173e-10 -2.52592686e-09] [ 1.10184465e-09 1.34620858e-09 -2.52592686e-09] [-1.71677315e-09 -2.81121173e-10 2.52592686e-09] [ 1.10184465e-09 -1.34620858e-09 2.52592686e-09] [ 6.14928500e-10 1.62732975e-09 2.52592686e-09] [ 6.14928500e-10 -1.62732975e-09 -2.52592686e-09] [-1.71677315e-09 2.81121173e-10 -2.52592686e-09] [ 1.10184465e-09 1.34620858e-09 -2.52592686e-09] [-1.71677315e-09 -2.81121173e-10 2.52592686e-09] [ 1.10184465e-09 -1.34620858e-09 2.52592686e-09] [ 6.14928500e-10 1.62732975e-09 2.52592686e-09] [ 6.14928500e-10 -1.62732975e-09 -2.52592686e-09] [-1.71677315e-09 2.81121173e-10 -2.52592686e-09] [ 1.10184465e-09 1.34620858e-09 -2.52592686e-09] [ 1.71677315e-09 2.81121173e-10 -2.52592686e-09] [-1.10184465e-09 1.34620858e-09 -2.52592686e-09] [-6.14928500e-10 -1.62732975e-09 -2.52592686e-09] [-6.14928500e-10 1.62732975e-09 2.52592686e-09] [ 1.71677315e-09 -2.81121173e-10 2.52592686e-09] [-1.10184465e-09 -1.34620858e-09 2.52592686e-09] [ 1.71677315e-09 2.81121173e-10 -2.52592686e-09] [-1.10184465e-09 1.34620858e-09 -2.52592686e-09] [-6.14928500e-10 -1.62732975e-09 -2.52592686e-09] [-6.14928500e-10 1.62732975e-09 2.52592686e-09] [ 1.71677315e-09 -2.81121173e-10 2.52592686e-09] [-1.10184465e-09 -1.34620858e-09 2.52592686e-09] [ 1.71677315e-09 2.81121173e-10 -2.52592686e-09] [-1.10184465e-09 1.34620858e-09 -2.52592686e-09] [-6.14928500e-10 -1.62732975e-09 -2.52592686e-09] [-6.14928500e-10 1.62732975e-09 2.52592686e-09] [ 1.71677315e-09 -2.81121173e-10 2.52592686e-09] [-1.10184465e-09 -1.34620858e-09 2.52592686e-09] [-7.58366575e-10 -1.04950326e-10 -1.79152215e-09] [ 4.70072936e-10 -6.04289556e-10 -1.79152215e-09] [ 2.88293639e-10 7.09239882e-10 -1.79152215e-09] [ 2.88293639e-10 -7.09239882e-10 1.79152215e-09] [-7.58366575e-10 1.04950326e-10 1.79152215e-09] [ 4.70072936e-10 6.04289556e-10 1.79152215e-09] [-7.58366575e-10 -1.04950326e-10 -1.79152215e-09] [ 4.70072936e-10 -6.04289556e-10 -1.79152215e-09] [ 2.88293639e-10 7.09239882e-10 -1.79152215e-09] [ 2.88293639e-10 -7.09239882e-10 1.79152215e-09] [-7.58366575e-10 1.04950326e-10 1.79152215e-09] [ 4.70072936e-10 6.04289556e-10 1.79152215e-09] [-7.58366575e-10 -1.04950326e-10 -1.79152215e-09] [ 4.70072936e-10 -6.04289556e-10 -1.79152215e-09] [ 2.88293639e-10 7.09239882e-10 -1.79152215e-09] [ 2.88293639e-10 -7.09239882e-10 1.79152215e-09] [-7.58366575e-10 1.04950326e-10 1.79152215e-09] [ 4.70072936e-10 6.04289556e-10 1.79152215e-09] [ 7.58366575e-10 1.04950326e-10 1.79152215e-09] [-4.70072936e-10 6.04289556e-10 1.79152215e-09] [-2.88293639e-10 -7.09239882e-10 1.79152215e-09] [-2.88293639e-10 7.09239882e-10 -1.79152215e-09] [ 7.58366575e-10 -1.04950326e-10 -1.79152215e-09] [-4.70072936e-10 -6.04289556e-10 -1.79152215e-09] [ 7.58366575e-10 1.04950326e-10 1.79152215e-09] [-4.70072936e-10 6.04289556e-10 1.79152215e-09] [-2.88293639e-10 -7.09239882e-10 1.79152215e-09] [-2.88293639e-10 7.09239882e-10 -1.79152215e-09] [ 7.58366575e-10 -1.04950326e-10 -1.79152215e-09] [-4.70072936e-10 -6.04289556e-10 -1.79152215e-09] [ 7.58366575e-10 1.04950326e-10 1.79152215e-09] [-4.70072936e-10 6.04289556e-10 1.79152215e-09] [-2.88293639e-10 -7.09239882e-10 1.79152215e-09] [-2.88293639e-10 7.09239882e-10 -1.79152215e-09] [ 7.58366575e-10 -1.04950326e-10 -1.79152215e-09] [-4.70072936e-10 -6.04289556e-10 -1.79152215e-09] [-2.63753881e-09 3.85596785e-09 3.59768730e-09] [-2.02059671e-09 -4.21215953e-09 3.59768730e-09] [ 4.65813552e-09 3.56191686e-10 3.59768730e-09] [ 4.65813552e-09 -3.56191686e-10 -3.59768730e-09] [-2.63753881e-09 -3.85596785e-09 -3.59768730e-09] [-2.02059671e-09 4.21215953e-09 -3.59768730e-09] [-2.63753881e-09 3.85596785e-09 3.59768730e-09] [-2.02059671e-09 -4.21215953e-09 3.59768730e-09] [ 4.65813552e-09 3.56191686e-10 3.59768730e-09] [ 4.65813552e-09 -3.56191686e-10 -3.59768730e-09] [-2.63753881e-09 -3.85596785e-09 -3.59768730e-09] [-2.02059671e-09 4.21215953e-09 -3.59768730e-09] [-2.63753881e-09 3.85596785e-09 3.59768730e-09] [-2.02059671e-09 -4.21215953e-09 3.59768730e-09] [ 4.65813552e-09 3.56191686e-10 3.59768730e-09] [ 4.65813552e-09 -3.56191686e-10 -3.59768730e-09] [-2.63753881e-09 -3.85596785e-09 -3.59768730e-09] [-2.02059671e-09 4.21215953e-09 -3.59768730e-09] [ 2.63753881e-09 -3.85596785e-09 -3.59768730e-09] [ 2.02059671e-09 4.21215953e-09 -3.59768730e-09] [-4.65813552e-09 -3.56191686e-10 -3.59768730e-09] [-4.65813552e-09 3.56191686e-10 3.59768730e-09] [ 2.63753881e-09 3.85596785e-09 3.59768730e-09] [ 2.02059671e-09 -4.21215953e-09 3.59768730e-09] [ 2.63753881e-09 -3.85596785e-09 -3.59768730e-09] [ 2.02059671e-09 4.21215953e-09 -3.59768730e-09] [-4.65813552e-09 -3.56191686e-10 -3.59768730e-09] [-4.65813552e-09 3.56191686e-10 3.59768730e-09] [ 2.63753881e-09 3.85596785e-09 3.59768730e-09] [ 2.02059671e-09 -4.21215953e-09 3.59768730e-09] [ 2.63753881e-09 -3.85596785e-09 -3.59768730e-09] [ 2.02059671e-09 4.21215953e-09 -3.59768730e-09] [-4.65813552e-09 -3.56191686e-10 -3.59768730e-09] [-4.65813552e-09 3.56191686e-10 3.59768730e-09] [ 2.63753881e-09 3.85596785e-09 3.59768730e-09] [ 2.02059671e-09 -4.21215953e-09 3.59768730e-09] [-3.86019774e-10 2.93554284e-09 -7.36200052e-11] [-2.34924479e-09 -1.80207435e-09 -7.36200052e-11] [ 2.73526456e-09 -1.13346849e-09 -7.36200052e-11] [ 2.73526456e-09 1.13346849e-09 7.36200052e-11] [-3.86019774e-10 -2.93554284e-09 7.36200052e-11] [-2.34924479e-09 1.80207435e-09 7.36200052e-11] [-3.86019774e-10 2.93554284e-09 -7.36200052e-11] [-2.34924479e-09 -1.80207435e-09 -7.36200052e-11] [ 2.73526456e-09 -1.13346849e-09 -7.36200052e-11] [ 2.73526456e-09 1.13346849e-09 7.36200052e-11] [-3.86019774e-10 -2.93554284e-09 7.36200052e-11] [-2.34924479e-09 1.80207435e-09 7.36200052e-11] [-3.86019774e-10 2.93554284e-09 -7.36200052e-11] [-2.34924479e-09 -1.80207435e-09 -7.36200052e-11] [ 2.73526456e-09 -1.13346849e-09 -7.36200052e-11] [ 2.73526456e-09 1.13346849e-09 7.36200052e-11] [-3.86019774e-10 -2.93554284e-09 7.36200052e-11] [-2.34924479e-09 1.80207435e-09 7.36200052e-11] [ 3.86019774e-10 -2.93554284e-09 7.36200052e-11] [ 2.34924479e-09 1.80207435e-09 7.36200052e-11] [-2.73526456e-09 1.13346849e-09 7.36200052e-11] [-2.73526456e-09 -1.13346849e-09 -7.36200052e-11] [ 3.86019774e-10 2.93554284e-09 -7.36200052e-11] [ 2.34924479e-09 -1.80207435e-09 -7.36200052e-11] [ 3.86019774e-10 -2.93554284e-09 7.36200052e-11] [ 2.34924479e-09 1.80207435e-09 7.36200052e-11] [-2.73526456e-09 1.13346849e-09 7.36200052e-11] [-2.73526456e-09 -1.13346849e-09 -7.36200052e-11] [ 3.86019774e-10 2.93554284e-09 -7.36200052e-11] [ 2.34924479e-09 -1.80207435e-09 -7.36200052e-11] [ 3.86019774e-10 -2.93554284e-09 7.36200052e-11] [ 2.34924479e-09 1.80207435e-09 7.36200052e-11] [-2.73526456e-09 1.13346849e-09 7.36200052e-11] [-2.73526456e-09 -1.13346849e-09 -7.36200052e-11] [ 3.86019774e-10 2.93554284e-09 -7.36200052e-11] [ 2.34924479e-09 -1.80207435e-09 -7.36200052e-11]] stress = [ 3.78026622e-11 3.78026622e-11 4.74123482e-11 -1.55753101e-46 -5.43323597e-47 1.34256491e-26] energy per atom = -6.797079594359227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0