element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] 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'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:05:43 -816.920041 3.937122 BFGS: 1 16:05:43 -821.033190 4.244067 BFGS: 2 16:05:43 -825.382403 1.672892 BFGS: 3 16:05:43 -828.101789 1.673111 BFGS: 4 16:05:44 -829.663720 1.591484 BFGS: 5 16:05:44 -830.029120 0.697845 BFGS: 6 16:05:44 -830.191521 0.309075 BFGS: 7 16:05:44 -830.247727 0.211628 BFGS: 8 16:05:44 -830.288528 0.228367 BFGS: 9 16:05:44 -830.305000 0.198677 BFGS: 10 16:05:45 -830.325620 0.182256 BFGS: 11 16:05:45 -830.348953 0.210622 BFGS: 12 16:05:45 -830.360455 0.162386 BFGS: 13 16:05:46 -830.364601 0.164663 BFGS: 14 16:05:46 -830.366513 0.166935 BFGS: 15 16:05:46 -830.368537 0.168531 BFGS: 16 16:05:47 -830.372258 0.169165 BFGS: 17 16:05:47 -830.376673 0.167001 BFGS: 18 16:05:48 -830.381668 0.160900 BFGS: 19 16:05:48 -830.387947 0.152142 BFGS: 20 16:05:49 -830.394795 0.142815 BFGS: 21 16:05:49 -830.402165 0.134063 BFGS: 22 16:05:50 -830.409874 0.125790 BFGS: 23 16:05:50 -830.417779 0.118137 BFGS: 24 16:05:51 -830.425794 0.115695 BFGS: 25 16:05:51 -830.433860 0.117429 BFGS: 26 16:05:51 -830.441932 0.117641 BFGS: 27 16:05:52 -830.449968 0.116940 BFGS: 28 16:05:52 -830.457924 0.115300 BFGS: 29 16:05:52 -830.465756 0.112921 BFGS: 30 16:05:52 -830.473418 0.109822 BFGS: 31 16:05:53 -830.480865 0.106089 BFGS: 32 16:05:53 -830.488049 0.101754 BFGS: 33 16:05:53 -830.494926 0.096868 BFGS: 34 16:05:53 -830.501450 0.091462 BFGS: 35 16:05:54 -830.507580 0.085571 BFGS: 36 16:05:54 -830.513274 0.079221 BFGS: 37 16:05:55 -830.518495 0.072438 BFGS: 38 16:05:55 -830.523206 0.065238 BFGS: 39 16:05:55 -830.527372 0.057636 BFGS: 40 16:05:56 -830.530962 0.049637 BFGS: 41 16:05:56 -830.533943 0.041237 BFGS: 42 16:05:56 -830.536285 0.032418 BFGS: 43 16:05:57 -830.537956 0.023138 BFGS: 44 16:05:57 -830.538918 0.013338 BFGS: 45 16:05:58 -830.539149 0.009117 BFGS: 46 16:05:58 -830.539169 0.009030 BFGS: 47 16:05:59 -830.539231 0.008085 BFGS: 48 16:05:59 -830.539237 0.007958 BFGS: 49 16:05:59 -830.539245 0.008002 BFGS: 50 16:06:00 -830.539254 0.008334 BFGS: 51 16:06:00 -830.539264 0.008945 BFGS: 52 16:06:01 -830.539272 0.009439 BFGS: 53 16:06:01 -830.539284 0.009866 BFGS: 54 16:06:01 -830.539308 0.010216 BFGS: 55 16:06:02 -830.539365 0.010224 BFGS: 56 16:06:03 -830.539479 0.009124 BFGS: 57 16:06:03 -830.539648 0.005993 BFGS: 58 16:06:04 -830.539784 0.002975 BFGS: 59 16:06:04 -830.539829 0.001544 BFGS: 60 16:06:04 -830.539834 0.000718 BFGS: 61 16:06:05 -830.539834 0.000423 BFGS: 62 16:06:05 -830.539834 0.000198 BFGS: 63 16:06:06 -830.539834 0.000040 BFGS: 64 16:06:07 -830.539834 0.000026 BFGS: 65 16:06:07 -830.539834 0.000011 BFGS: 66 16:06:08 -830.539834 0.000005 BFGS: 67 16:06:08 -830.539834 0.000002 BFGS: 68 16:06:08 -830.539834 0.000001 BFGS: 69 16:06:09 -830.539834 0.000000 BFGS: 70 16:06:09 -830.539834 0.000000 BFGS: 71 16:06:10 -830.539834 0.000000 BFGS: 72 16:06:10 -830.539834 0.000000 BFGS: 73 16:06:11 -830.539834 0.000000 Minimization converged after 73 steps. Maximum force component: 7.283539190175437e-09 eV/Angstrom Maximum stress component: 1.1049091113070106e-10 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'] basis = [[0.00000000e+00 5.87165029e-01 8.72722578e-02] [7.15874409e-36 4.12834971e-01 8.72722578e-02] [1.17407324e-35 5.87165029e-01 9.12727742e-01] [0.00000000e+00 4.12834971e-01 9.12727742e-01] [5.00000000e-01 8.71650289e-02 5.87272258e-01] [5.00000000e-01 9.12834971e-01 5.87272258e-01] [5.00000000e-01 8.71650289e-02 4.12727742e-01] [5.00000000e-01 9.12834971e-01 4.12727742e-01] [7.87646353e-01 9.19455784e-01 1.94349764e-16] [2.12353647e-01 8.05442158e-02 1.94349764e-16] [2.12353647e-01 9.19455784e-01 1.94349764e-16] [7.87646353e-01 8.05442158e-02 1.94349764e-16] [2.87646353e-01 4.19455784e-01 5.00000000e-01] [7.12353647e-01 5.80544216e-01 5.00000000e-01] [7.12353647e-01 4.19455784e-01 5.00000000e-01] [2.87646353e-01 5.80544216e-01 5.00000000e-01] [9.52779973e-01 0.00000000e+00 4.13309131e-01] [4.72200271e-02 0.00000000e+00 4.13309131e-01] [4.72200271e-02 0.00000000e+00 5.86690869e-01] [9.52779973e-01 0.00000000e+00 5.86690869e-01] [4.52779973e-01 5.00000000e-01 9.13309131e-01] [5.47220027e-01 5.00000000e-01 9.13309131e-01] [5.47220027e-01 5.00000000e-01 8.66908691e-02] [4.52779973e-01 5.00000000e-01 8.66908691e-02] [3.41553220e-01 4.19037452e-01 7.60278068e-01] [6.58446780e-01 5.80962548e-01 7.60278068e-01] [6.58446780e-01 4.19037452e-01 2.39721932e-01] [3.41553220e-01 5.80962548e-01 2.39721932e-01] [8.41553220e-01 9.19037452e-01 2.60278068e-01] [1.58446780e-01 8.09625485e-02 2.60278068e-01] [1.58446780e-01 9.19037452e-01 7.39721932e-01] [8.41553220e-01 8.09625485e-02 7.39721932e-01] [6.58446780e-01 5.80962548e-01 2.39721932e-01] [3.41553220e-01 4.19037452e-01 2.39721932e-01] [3.41553220e-01 5.80962548e-01 7.60278068e-01] [6.58446780e-01 4.19037452e-01 7.60278068e-01] [1.58446780e-01 8.09625485e-02 7.39721932e-01] [8.41553220e-01 9.19037452e-01 7.39721932e-01] [8.41553220e-01 8.09625485e-02 2.60278068e-01] [1.58446780e-01 9.19037452e-01 2.60278068e-01] [4.11547480e-01 3.69174151e-01 8.43927593e-01] [5.88452520e-01 6.30825849e-01 8.43927593e-01] [5.88452520e-01 3.69174151e-01 1.56072407e-01] [4.11547480e-01 6.30825849e-01 1.56072407e-01] [9.11547480e-01 8.69174151e-01 3.43927593e-01] [8.84525203e-02 1.30825849e-01 3.43927593e-01] [8.84525203e-02 8.69174151e-01 6.56072407e-01] [9.11547480e-01 1.30825849e-01 6.56072407e-01] [5.88452520e-01 6.30825849e-01 1.56072407e-01] [4.11547480e-01 3.69174151e-01 1.56072407e-01] [4.11547480e-01 6.30825849e-01 8.43927593e-01] [5.88452520e-01 3.69174151e-01 8.43927593e-01] [8.84525203e-02 1.30825849e-01 6.56072407e-01] [9.11547480e-01 8.69174151e-01 6.56072407e-01] [9.11547480e-01 1.30825849e-01 3.43927593e-01] [8.84525203e-02 8.69174151e-01 3.43927593e-01] [3.15309883e-01 3.38016466e-01 6.31144756e-01] [6.84690117e-01 6.61983534e-01 6.31144756e-01] [6.84690117e-01 3.38016466e-01 3.68855244e-01] [3.15309883e-01 6.61983534e-01 3.68855244e-01] [8.15309883e-01 8.38016466e-01 1.31144756e-01] [1.84690117e-01 1.61983534e-01 1.31144756e-01] [1.84690117e-01 8.38016466e-01 8.68855244e-01] [8.15309883e-01 1.61983534e-01 8.68855244e-01] [6.84690117e-01 6.61983534e-01 3.68855244e-01] [3.15309883e-01 3.38016466e-01 3.68855244e-01] [3.15309883e-01 6.61983534e-01 6.31144756e-01] [6.84690117e-01 3.38016466e-01 6.31144756e-01] [1.84690117e-01 1.61983534e-01 8.68855244e-01] [8.15309883e-01 8.38016466e-01 8.68855244e-01] [8.15309883e-01 1.61983534e-01 1.31144756e-01] [1.84690117e-01 8.38016466e-01 1.31144756e-01] [4.56422314e-01 2.41708514e-01 7.92684300e-01] [5.43577686e-01 7.58291486e-01 7.92684300e-01] [5.43577686e-01 2.41708514e-01 2.07315700e-01] [4.56422314e-01 7.58291486e-01 2.07315700e-01] [9.56422314e-01 7.41708514e-01 2.92684300e-01] [4.35776864e-02 2.58291486e-01 2.92684300e-01] [4.35776864e-02 7.41708514e-01 7.07315700e-01] [9.56422314e-01 2.58291486e-01 7.07315700e-01] [5.43577686e-01 7.58291486e-01 2.07315700e-01] [4.56422314e-01 2.41708514e-01 2.07315700e-01] [4.56422314e-01 7.58291486e-01 7.92684300e-01] [5.43577686e-01 2.41708514e-01 7.92684300e-01] [4.35776864e-02 2.58291486e-01 7.07315700e-01] [9.56422314e-01 7.41708514e-01 7.07315700e-01] [9.56422314e-01 2.58291486e-01 2.92684300e-01] [4.35776864e-02 7.41708514e-01 2.92684300e-01] [3.60175280e-01 2.06586992e-01 5.81169654e-01] [6.39824720e-01 7.93413008e-01 5.81169654e-01] [6.39824720e-01 2.06586992e-01 4.18830346e-01] [3.60175280e-01 7.93413008e-01 4.18830346e-01] [8.60175280e-01 7.06586992e-01 8.11696537e-02] [1.39824720e-01 2.93413008e-01 8.11696537e-02] [1.39824720e-01 7.06586992e-01 9.18830346e-01] [8.60175280e-01 2.93413008e-01 9.18830346e-01] [6.39824720e-01 7.93413008e-01 4.18830346e-01] [3.60175280e-01 2.06586992e-01 4.18830346e-01] [3.60175280e-01 7.93413008e-01 5.81169654e-01] [6.39824720e-01 2.06586992e-01 5.81169654e-01] [1.39824720e-01 2.93413008e-01 9.18830346e-01] [8.60175280e-01 7.06586992e-01 9.18830346e-01] [8.60175280e-01 2.93413008e-01 8.11696537e-02] [1.39824720e-01 7.06586992e-01 8.11696537e-02] [4.29467431e-01 1.56773601e-01 6.63590217e-01] [5.70532569e-01 8.43226399e-01 6.63590217e-01] [5.70532569e-01 1.56773601e-01 3.36409783e-01] [4.29467431e-01 8.43226399e-01 3.36409783e-01] [9.29467431e-01 6.56773601e-01 1.63590217e-01] [7.05325691e-02 3.43226399e-01 1.63590217e-01] [7.05325691e-02 6.56773601e-01 8.36409783e-01] [9.29467431e-01 3.43226399e-01 8.36409783e-01] [5.70532569e-01 8.43226399e-01 3.36409783e-01] [4.29467431e-01 1.56773601e-01 3.36409783e-01] [4.29467431e-01 8.43226399e-01 6.63590217e-01] [5.70532569e-01 1.56773601e-01 6.63590217e-01] [7.05325691e-02 3.43226399e-01 8.36409783e-01] [9.29467431e-01 6.56773601e-01 8.36409783e-01] [9.29467431e-01 3.43226399e-01 1.63590217e-01] [7.05325691e-02 6.56773601e-01 1.63590217e-01]] cellpar = Cell([[17.00041286779931, 0.0, 0.0], [0.0, 9.168233487273682, -1.2065295066923995e-33], [0.0, 2.2479445773677253e-31, 9.217629297490687]]) forces = [[ 0.00000000e+00 2.17144316e-09 -2.05543109e-09] [ 0.00000000e+00 -2.17144316e-09 -2.05543109e-09] [ 0.00000000e+00 2.17144316e-09 2.05543109e-09] [ 0.00000000e+00 -2.17144316e-09 2.05543109e-09] [ 0.00000000e+00 2.17144316e-09 -2.05543109e-09] [ 0.00000000e+00 -2.17144316e-09 -2.05543109e-09] [ 0.00000000e+00 2.17144316e-09 2.05543109e-09] [ 0.00000000e+00 -2.17144316e-09 2.05543109e-09] [-3.19210617e-09 6.40569897e-09 -9.08928424e-31] [ 3.19210617e-09 -6.40569897e-09 8.42982984e-43] [ 3.19210617e-09 6.40569897e-09 -8.42982984e-43] [-3.19210617e-09 -6.40569897e-09 8.42982984e-43] [-3.19210617e-09 6.40569897e-09 -4.54464212e-31] [ 3.19210617e-09 -6.40569897e-09 8.42982984e-43] [ 3.19210617e-09 6.40569897e-09 4.54464212e-31] [-3.19210617e-09 -6.40569897e-09 8.42982984e-43] [ 4.84521800e-09 -5.65036013e-31 -1.47143420e-09] [-4.84521800e-09 2.26014405e-31 -1.47143420e-09] [-4.84521800e-09 1.13007203e-31 1.47143420e-09] [ 4.84521800e-09 -7.91050418e-31 1.47143420e-09] [ 4.84521800e-09 -6.78043216e-31 -1.47143420e-09] [-4.84521800e-09 2.26014405e-31 -1.47143420e-09] [-4.84521800e-09 3.58845254e-41 1.47143420e-09] [ 4.84521800e-09 2.26014405e-31 1.47143420e-09] [-9.78564245e-10 -1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 -1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 -1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 -1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 1.53442875e-09 -2.47256983e-09] [ 9.78564245e-10 1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 -1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 -1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 -1.53442875e-09 -2.47256983e-09] [-9.78564245e-10 1.53442875e-09 2.47256983e-09] [ 9.78564245e-10 -1.53442875e-09 2.47256983e-09] [-5.78256835e-10 -5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 -5.96102017e-10 1.16108850e-09] [-5.78256835e-10 5.96102017e-10 1.16108850e-09] [-5.78256835e-10 -5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 -5.96102017e-10 1.16108850e-09] [-5.78256835e-10 5.96102017e-10 1.16108850e-09] [ 5.78256835e-10 5.96102017e-10 1.16108850e-09] [-5.78256835e-10 -5.96102017e-10 1.16108850e-09] [-5.78256835e-10 5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 -5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 5.96102017e-10 1.16108850e-09] [-5.78256835e-10 -5.96102017e-10 1.16108850e-09] [-5.78256835e-10 5.96102017e-10 -1.16108850e-09] [ 5.78256835e-10 -5.96102017e-10 -1.16108850e-09] [ 8.52760135e-10 3.44566698e-09 4.60661219e-10] [-8.52760135e-10 -3.44566698e-09 4.60661219e-10] [-8.52760135e-10 3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 -3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 3.44566698e-09 4.60661219e-10] [-8.52760135e-10 -3.44566698e-09 4.60661219e-10] [-8.52760135e-10 3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 -3.44566698e-09 -4.60661219e-10] [-8.52760135e-10 -3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 -3.44566698e-09 4.60661219e-10] [-8.52760135e-10 3.44566698e-09 4.60661219e-10] [-8.52760135e-10 -3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 3.44566698e-09 -4.60661219e-10] [ 8.52760135e-10 -3.44566698e-09 4.60661219e-10] [-8.52760135e-10 3.44566698e-09 4.60661219e-10] [ 5.72644378e-10 1.42883525e-09 6.89521166e-10] [-5.72644378e-10 -1.42883525e-09 6.89521166e-10] [-5.72644378e-10 1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 -1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 1.42883525e-09 6.89521166e-10] [-5.72644378e-10 -1.42883525e-09 6.89521166e-10] [-5.72644378e-10 1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 -1.42883525e-09 -6.89521166e-10] [-5.72644378e-10 -1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 -1.42883525e-09 6.89521166e-10] [-5.72644378e-10 1.42883525e-09 6.89521166e-10] [-5.72644378e-10 -1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 1.42883525e-09 -6.89521166e-10] [ 5.72644378e-10 -1.42883525e-09 6.89521166e-10] [-5.72644378e-10 1.42883525e-09 6.89521166e-10] [ 9.03908181e-10 -1.49506828e-09 7.28353919e-09] [-9.03908181e-10 1.49506828e-09 7.28353919e-09] [-9.03908181e-10 -1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 -1.49506828e-09 7.28353919e-09] [-9.03908181e-10 1.49506828e-09 7.28353919e-09] [-9.03908181e-10 -1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 1.49506828e-09 -7.28353919e-09] [-9.03908181e-10 1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 -1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 1.49506828e-09 7.28353919e-09] [-9.03908181e-10 -1.49506828e-09 7.28353919e-09] [-9.03908181e-10 1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 -1.49506828e-09 -7.28353919e-09] [ 9.03908181e-10 1.49506828e-09 7.28353919e-09] [-9.03908181e-10 -1.49506828e-09 7.28353919e-09] [-5.96921910e-09 -1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 -1.87931067e-10 6.42139352e-09] [-5.96921910e-09 1.87931067e-10 6.42139352e-09] [-5.96921910e-09 -1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 -1.87931067e-10 6.42139352e-09] [-5.96921910e-09 1.87931067e-10 6.42139352e-09] [ 5.96921910e-09 1.87931067e-10 6.42139352e-09] [-5.96921910e-09 -1.87931067e-10 6.42139352e-09] [-5.96921910e-09 1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 -1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 1.87931067e-10 6.42139352e-09] [-5.96921910e-09 -1.87931067e-10 6.42139352e-09] [-5.96921910e-09 1.87931067e-10 -6.42139352e-09] [ 5.96921910e-09 -1.87931067e-10 -6.42139352e-09]] stress = [-1.02789126e-10 6.34365170e-12 -1.10490911e-10 2.91706125e-34 0.00000000e+00 0.00000000e+00] energy per atom = -6.921165287051071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0