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_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000 ==== 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 12:08:57 -1222.444228 7.349666 BFGS: 1 12:08:58 -1231.819029 2.521021 BFGS: 2 12:08:58 -1236.751077 1.986990 BFGS: 3 12:08:59 -1241.448672 1.667479 BFGS: 4 12:09:00 -1243.781688 0.700427 BFGS: 5 12:09:01 -1244.271289 0.464787 BFGS: 6 12:09:02 -1244.888188 0.506000 BFGS: 7 12:09:03 -1245.212996 0.433340 BFGS: 8 12:09:04 -1245.326938 0.234685 BFGS: 9 12:09:05 -1245.384645 0.198978 BFGS: 10 12:09:05 -1245.438216 0.142329 BFGS: 11 12:09:06 -1245.470775 0.101656 BFGS: 12 12:09:08 -1245.486068 0.084889 BFGS: 13 12:09:09 -1245.494473 0.050935 BFGS: 14 12:09:10 -1245.497432 0.032424 BFGS: 15 12:09:11 -1245.498013 0.014895 BFGS: 16 12:09:12 -1245.498135 0.014805 BFGS: 17 12:09:13 -1245.498222 0.014429 BFGS: 18 12:09:14 -1245.498295 0.014077 BFGS: 19 12:09:16 -1245.498328 0.014001 BFGS: 20 12:09:17 -1245.498348 0.014035 BFGS: 21 12:09:18 -1245.498372 0.014082 BFGS: 22 12:09:19 -1245.498405 0.014078 BFGS: 23 12:09:20 -1245.498450 0.013948 BFGS: 24 12:09:21 -1245.498521 0.013592 BFGS: 25 12:09:22 -1245.498657 0.014827 BFGS: 26 12:09:23 -1245.498928 0.024041 BFGS: 27 12:09:24 -1245.499400 0.030593 BFGS: 28 12:09:26 -1245.499977 0.026558 BFGS: 29 12:09:27 -1245.500348 0.011984 BFGS: 30 12:09:28 -1245.500448 0.003637 BFGS: 31 12:09:29 -1245.500460 0.001265 BFGS: 32 12:09:31 -1245.500461 0.000700 BFGS: 33 12:09:33 -1245.500461 0.000169 BFGS: 34 12:09:34 -1245.500461 0.000021 BFGS: 35 12:09:35 -1245.500461 0.000002 BFGS: 36 12:09:36 -1245.500461 0.000001 BFGS: 37 12:09:38 -1245.500461 0.000000 BFGS: 38 12:09:39 -1245.500461 0.000000 BFGS: 39 12:09:40 -1245.500461 0.000000 Minimization converged after 39 steps. Maximum force component: 7.108732267958731e-10 eV/Angstrom Maximum stress component: 4.303428442636987e-12 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 = [[1.02460267e-01 8.97539733e-01 1.45170541e-01] [1.02460267e-01 2.04920534e-01 1.45170541e-01] [7.95079466e-01 8.97539733e-01 1.45170541e-01] [8.97539733e-01 1.02460267e-01 8.54829459e-01] [2.04920534e-01 1.02460267e-01 8.54829459e-01] [8.97539733e-01 7.95079466e-01 8.54829459e-01] [7.69126934e-01 2.30873066e-01 4.78503874e-01] [7.69126934e-01 5.38253867e-01 4.78503874e-01] [4.61746133e-01 2.30873066e-01 4.78503874e-01] [5.64206400e-01 4.35793600e-01 1.88162793e-01] [8.71587201e-01 4.35793600e-01 1.88162793e-01] [5.64206400e-01 1.28412799e-01 1.88162793e-01] [4.35793600e-01 5.64206400e-01 8.11837207e-01] [4.35793600e-01 8.71587201e-01 8.11837207e-01] [1.28412799e-01 5.64206400e-01 8.11837207e-01] [2.30873066e-01 7.69126934e-01 5.21496126e-01] [5.38253867e-01 7.69126934e-01 5.21496126e-01] [2.30873066e-01 4.61746133e-01 5.21496126e-01] [1.38838532e-01 8.61161468e-01 9.37376399e-02] [1.38838532e-01 2.77677063e-01 9.37376399e-02] [7.22322937e-01 8.61161468e-01 9.37376399e-02] [8.61161468e-01 1.38838532e-01 9.06262360e-01] [2.77677063e-01 1.38838532e-01 9.06262360e-01] [8.61161468e-01 7.22322937e-01 9.06262360e-01] [8.05505198e-01 1.94494802e-01 4.27070973e-01] [8.05505198e-01 6.11010396e-01 4.27070973e-01] [3.88989604e-01 1.94494802e-01 4.27070973e-01] [5.27828135e-01 4.72171865e-01 2.39595693e-01] [9.44343730e-01 4.72171865e-01 2.39595693e-01] [5.27828135e-01 5.56562703e-02 2.39595693e-01] [4.72171865e-01 5.27828135e-01 7.60404307e-01] [4.72171865e-01 9.44343730e-01 7.60404307e-01] [5.56562703e-02 5.27828135e-01 7.60404307e-01] [1.94494802e-01 8.05505198e-01 5.72929027e-01] [6.11010396e-01 8.05505198e-01 5.72929027e-01] [1.94494802e-01 3.88989604e-01 5.72929027e-01] [6.99959347e-01 1.26723639e-01 1.55672683e-01] [8.73276361e-01 5.73235708e-01 1.55672683e-01] [4.26764292e-01 3.00040653e-01 1.55672683e-01] [1.26723639e-01 6.99959347e-01 8.44327317e-01] [5.73235708e-01 8.73276361e-01 8.44327317e-01] [3.00040653e-01 4.26764292e-01 8.44327317e-01] [3.66626014e-01 4.60056972e-01 4.89006016e-01] [5.39943028e-01 9.06569042e-01 4.89006016e-01] [9.34309583e-02 6.33373986e-01 4.89006016e-01] [7.93390306e-01 3.32926808e-02 1.77660651e-01] [2.39902375e-01 2.06609694e-01 1.77660651e-01] [9.66707319e-01 7.60097625e-01 1.77660651e-01] [3.32926808e-02 7.93390306e-01 8.22339349e-01] [2.06609694e-01 2.39902375e-01 8.22339349e-01] [7.60097625e-01 9.66707319e-01 8.22339349e-01] [4.60056972e-01 3.66626014e-01 5.10993984e-01] [9.06569042e-01 5.39943028e-01 5.10993984e-01] [6.33373986e-01 9.34309583e-02 5.10993984e-01] [3.00040653e-01 8.73276361e-01 8.44327317e-01] [1.26723639e-01 4.26764292e-01 8.44327317e-01] [5.73235708e-01 6.99959347e-01 8.44327317e-01] [8.73276361e-01 3.00040653e-01 1.55672683e-01] [4.26764292e-01 1.26723639e-01 1.55672683e-01] [6.99959347e-01 5.73235708e-01 1.55672683e-01] [9.66707319e-01 2.06609694e-01 1.77660651e-01] [7.93390306e-01 7.60097625e-01 1.77660651e-01] [2.39902375e-01 3.32926808e-02 1.77660651e-01] [5.39943028e-01 6.33373986e-01 4.89006016e-01] [9.34309583e-02 4.60056972e-01 4.89006016e-01] [3.66626014e-01 9.06569042e-01 4.89006016e-01] [6.33373986e-01 5.39943028e-01 5.10993984e-01] [4.60056972e-01 9.34309583e-02 5.10993984e-01] [9.06569042e-01 3.66626014e-01 5.10993984e-01] [2.06609694e-01 9.66707319e-01 8.22339349e-01] [7.60097625e-01 7.93390306e-01 8.22339349e-01] [3.32926808e-02 2.39902375e-01 8.22339349e-01] [6.16018378e-01 7.08114026e-02 1.04387096e-01] [9.29188597e-01 5.45206975e-01 1.04387096e-01] [4.54793025e-01 3.83981622e-01 1.04387096e-01] [7.08114026e-02 6.16018378e-01 8.95612904e-01] [5.45206975e-01 9.29188597e-01 8.95612904e-01] [3.83981622e-01 4.54793025e-01 8.95612904e-01] [2.82685044e-01 4.04144736e-01 4.37720429e-01] [5.95855264e-01 8.78540308e-01 4.37720429e-01] [1.21459692e-01 7.17314956e-01 4.37720429e-01] [7.37478069e-01 9.49351711e-01 2.28946238e-01] [2.11873642e-01 2.62521931e-01 2.28946238e-01] [5.06482891e-02 7.88126358e-01 2.28946238e-01] [9.49351711e-01 7.37478069e-01 7.71053762e-01] [2.62521931e-01 2.11873642e-01 7.71053762e-01] [7.88126358e-01 5.06482891e-02 7.71053762e-01] [4.04144736e-01 2.82685044e-01 5.62279571e-01] [8.78540308e-01 5.95855264e-01 5.62279571e-01] [7.17314956e-01 1.21459692e-01 5.62279571e-01] [3.83981622e-01 9.29188597e-01 8.95612904e-01] [7.08114026e-02 4.54793025e-01 8.95612904e-01] [5.45206975e-01 6.16018378e-01 8.95612904e-01] [9.29188597e-01 3.83981622e-01 1.04387096e-01] [4.54793025e-01 7.08114026e-02 1.04387096e-01] [6.16018378e-01 5.45206975e-01 1.04387096e-01] [5.06482891e-02 2.62521931e-01 2.28946238e-01] [7.37478069e-01 7.88126358e-01 2.28946238e-01] [2.11873642e-01 9.49351711e-01 2.28946238e-01] [5.95855264e-01 7.17314956e-01 4.37720429e-01] [1.21459692e-01 4.04144736e-01 4.37720429e-01] [2.82685044e-01 8.78540308e-01 4.37720429e-01] [7.17314956e-01 5.95855264e-01 5.62279571e-01] [4.04144736e-01 1.21459692e-01 5.62279571e-01] [8.78540308e-01 2.82685044e-01 5.62279571e-01] [2.62521931e-01 5.06482891e-02 7.71053762e-01] [7.88126358e-01 7.37478069e-01 7.71053762e-01] [9.49351711e-01 2.11873642e-01 7.71053762e-01] [6.35217974e-01 6.86418369e-01 7.32572497e-02] [3.13581631e-01 9.48799605e-01 7.32572497e-02] [5.12003951e-02 3.64782026e-01 7.32572497e-02] [6.86418369e-01 6.35217974e-01 9.26742750e-01] [9.48799605e-01 3.13581631e-01 9.26742750e-01] [3.64782026e-01 5.12003951e-02 9.26742750e-01] [3.01884641e-01 1.97517026e-02 4.06590583e-01] [9.80248297e-01 2.82132938e-01 4.06590583e-01] [7.17867062e-01 6.98115359e-01 4.06590583e-01] [3.53085036e-01 9.68551307e-01 2.60076084e-01] [6.15466272e-01 6.46914964e-01 2.60076084e-01] [3.14486925e-02 3.84533728e-01 2.60076084e-01] [9.68551307e-01 3.53085036e-01 7.39923916e-01] [6.46914964e-01 6.15466272e-01 7.39923916e-01] [3.84533728e-01 3.14486925e-02 7.39923916e-01] [1.97517026e-02 3.01884641e-01 5.93409417e-01] [2.82132938e-01 9.80248297e-01 5.93409417e-01] [6.98115359e-01 7.17867062e-01 5.93409417e-01] [3.64782026e-01 3.13581631e-01 9.26742750e-01] [6.86418369e-01 5.12003951e-02 9.26742750e-01] [9.48799605e-01 6.35217974e-01 9.26742750e-01] [3.13581631e-01 3.64782026e-01 7.32572497e-02] [5.12003951e-02 6.86418369e-01 7.32572497e-02] [6.35217974e-01 9.48799605e-01 7.32572497e-02] [3.14486925e-02 6.46914964e-01 2.60076084e-01] [3.53085036e-01 3.84533728e-01 2.60076084e-01] [6.15466272e-01 9.68551307e-01 2.60076084e-01] [9.80248297e-01 6.98115359e-01 4.06590583e-01] [7.17867062e-01 1.97517026e-02 4.06590583e-01] [3.01884641e-01 2.82132938e-01 4.06590583e-01] [6.98115359e-01 9.80248297e-01 5.93409417e-01] [1.97517026e-02 7.17867062e-01 5.93409417e-01] [2.82132938e-01 3.01884641e-01 5.93409417e-01] [6.46914964e-01 3.14486925e-02 7.39923916e-01] [3.84533728e-01 3.53085036e-01 7.39923916e-01] [9.68551307e-01 6.15466272e-01 7.39923916e-01] [4.94039593e-01 8.28207056e-01 4.01709951e-02] [1.71792944e-01 6.65832537e-01 4.01709951e-02] [3.34167463e-01 5.05960407e-01 4.01709951e-02] [8.28207056e-01 4.94039593e-01 9.59829005e-01] [6.65832537e-01 1.71792944e-01 9.59829005e-01] [5.05960407e-01 3.34167463e-01 9.59829005e-01] [1.60706259e-01 1.61540390e-01 3.73504328e-01] [8.38459610e-01 9.99165870e-01 3.73504328e-01] [8.34130164e-04 8.39293741e-01 3.73504328e-01] [4.94873723e-01 8.27372926e-01 2.93162338e-01] [3.32499203e-01 5.05126277e-01 2.93162338e-01] [1.72627074e-01 6.67500797e-01 2.93162338e-01] [8.27372926e-01 4.94873723e-01 7.06837662e-01] [5.05126277e-01 3.32499203e-01 7.06837662e-01] [6.67500797e-01 1.72627074e-01 7.06837662e-01] [1.61540390e-01 1.60706259e-01 6.26495672e-01] [9.99165870e-01 8.38459610e-01 6.26495672e-01] [8.39293741e-01 8.34130164e-04 6.26495672e-01] [5.05960407e-01 1.71792944e-01 9.59829005e-01] [8.28207056e-01 3.34167463e-01 9.59829005e-01] [6.65832537e-01 4.94039593e-01 9.59829005e-01] [1.71792944e-01 5.05960407e-01 4.01709951e-02] [3.34167463e-01 8.28207056e-01 4.01709951e-02] [4.94039593e-01 6.65832537e-01 4.01709951e-02] [1.72627074e-01 5.05126277e-01 2.93162338e-01] [4.94873723e-01 6.67500797e-01 2.93162338e-01] [3.32499203e-01 8.27372926e-01 2.93162338e-01] [8.38459610e-01 8.39293741e-01 3.73504328e-01] [8.34130164e-04 1.61540390e-01 3.73504328e-01] [1.60706259e-01 9.99165870e-01 3.73504328e-01] [8.39293741e-01 8.38459610e-01 6.26495672e-01] [1.61540390e-01 8.34130164e-04 6.26495672e-01] [9.99165870e-01 1.60706259e-01 6.26495672e-01] [5.05126277e-01 1.72627074e-01 7.06837662e-01] [6.67500797e-01 4.94873723e-01 7.06837662e-01] [8.27372926e-01 3.32499203e-01 7.06837662e-01]] cellpar = Cell([[9.222981910416612, 5.96423336719299e-19, -6.346583740231575e-39], [-4.611490955208306, 7.98733663306512, -4.149616363290616e-39], [-2.5077476766768887e-37, -9.871106047987253e-37, 26.330488059347598]]) forces = [[-4.62959548e-10 2.67289819e-10 7.10873227e-10] [-7.13418296e-26 -5.34579639e-10 7.10873227e-10] [ 4.62959548e-10 2.67289819e-10 7.10873227e-10] [ 4.62959548e-10 -2.67289819e-10 -7.10873227e-10] [-4.62959548e-10 -2.67289819e-10 -7.10873227e-10] [ 1.96430413e-26 5.34579639e-10 -7.10873227e-10] [-4.62959548e-10 2.67289819e-10 7.10873227e-10] [-7.92451650e-26 -5.34579639e-10 7.10873227e-10] [ 4.62959548e-10 2.67289819e-10 7.10873227e-10] [ 4.62959548e-10 -2.67289819e-10 -7.10873227e-10] [-4.62959548e-10 -2.67289819e-10 -7.10873227e-10] [ 1.38847289e-25 5.34579639e-10 -7.10873227e-10] [-4.62959548e-10 2.67289819e-10 7.10873227e-10] [ 1.43356659e-25 -5.34579639e-10 7.10873227e-10] [ 4.62959548e-10 2.67289819e-10 7.10873227e-10] [ 4.62959548e-10 -2.67289819e-10 -7.10873227e-10] [-4.62959548e-10 -2.67289819e-10 -7.10873227e-10] [-1.43356659e-25 5.34579639e-10 -7.10873227e-10] [ 2.19107284e-10 -1.26501650e-10 1.54422479e-10] [-5.20388815e-27 2.53003299e-10 1.54422479e-10] [-2.19107284e-10 -1.26501650e-10 1.54422479e-10] [-2.19107284e-10 1.26501650e-10 -1.54422479e-10] [ 2.19107284e-10 1.26501650e-10 -1.54422479e-10] [ 5.20388815e-27 -2.53003299e-10 -1.54422479e-10] [ 2.19107284e-10 -1.26501650e-10 1.54422479e-10] [-3.50049500e-26 2.53003299e-10 1.54422479e-10] [-2.19107284e-10 -1.26501650e-10 1.54422479e-10] [-2.19107284e-10 1.26501650e-10 -1.54422479e-10] [ 2.19107284e-10 1.26501650e-10 -1.54422479e-10] [ 5.20388815e-27 -2.53003299e-10 -1.54422479e-10] [ 2.19107284e-10 -1.26501650e-10 1.54422479e-10] [-5.20388815e-27 2.53003299e-10 1.54422479e-10] [-2.19107284e-10 -1.26501650e-10 1.54422479e-10] [-2.19107284e-10 1.26501650e-10 -1.54422479e-10] [ 2.19107284e-10 1.26501650e-10 -1.54422479e-10] [ 3.50049500e-26 -2.53003299e-10 -1.54422479e-10] [ 8.95959902e-11 -4.33392406e-11 -3.41934511e-10] [-7.26511177e-12 9.92620238e-11 -3.41934511e-10] [-8.23308784e-11 -5.59227833e-11 -3.41934511e-10] [-8.23308784e-11 5.59227833e-11 3.41934511e-10] [ 8.95959902e-11 4.33392406e-11 3.41934511e-10] [-7.26511177e-12 -9.92620238e-11 3.41934511e-10] [ 8.95959902e-11 -4.33392406e-11 -3.41934511e-10] [-7.26511177e-12 9.92620238e-11 -3.41934511e-10] [-8.23308784e-11 -5.59227833e-11 -3.41934511e-10] [-8.23308784e-11 5.59227833e-11 3.41934511e-10] [ 8.95959902e-11 4.33392406e-11 3.41934511e-10] [-7.26511177e-12 -9.92620238e-11 3.41934511e-10] [ 8.95959902e-11 -4.33392406e-11 -3.41934511e-10] [-7.26511177e-12 9.92620238e-11 -3.41934511e-10] [-8.23308784e-11 -5.59227833e-11 -3.41934511e-10] [-8.23308784e-11 5.59227833e-11 3.41934511e-10] [ 8.95959902e-11 4.33392406e-11 3.41934511e-10] [-7.26511177e-12 -9.92620238e-11 3.41934511e-10] [-8.95959902e-11 4.33392406e-11 3.41934511e-10] [ 7.26511177e-12 -9.92620238e-11 3.41934511e-10] [ 8.23308784e-11 5.59227833e-11 3.41934511e-10] [ 8.23308784e-11 -5.59227833e-11 -3.41934511e-10] [-8.95959902e-11 -4.33392406e-11 -3.41934511e-10] [ 7.26511177e-12 9.92620238e-11 -3.41934511e-10] [-8.95959902e-11 4.33392406e-11 3.41934511e-10] [ 7.26511177e-12 -9.92620238e-11 3.41934511e-10] [ 8.23308784e-11 5.59227833e-11 3.41934511e-10] [ 8.23308784e-11 -5.59227833e-11 -3.41934511e-10] [-8.95959902e-11 -4.33392406e-11 -3.41934511e-10] [ 7.26511177e-12 9.92620238e-11 -3.41934511e-10] [-8.95959902e-11 4.33392406e-11 3.41934511e-10] [ 7.26511177e-12 -9.92620238e-11 3.41934511e-10] [ 8.23308784e-11 5.59227833e-11 3.41934511e-10] [ 8.23308784e-11 -5.59227833e-11 -3.41934511e-10] [-8.95959902e-11 -4.33392406e-11 -3.41934511e-10] [ 7.26511177e-12 9.92620238e-11 -3.41934511e-10] [ 7.27992647e-11 -1.61354317e-12 3.00712325e-11] [-3.50022630e-11 6.38527842e-11 3.00712325e-11] [-3.77970017e-11 -6.22392410e-11 3.00712325e-11] [-3.77970017e-11 6.22392410e-11 -3.00712325e-11] [ 7.27992647e-11 1.61354317e-12 -3.00712325e-11] [-3.50022630e-11 -6.38527842e-11 -3.00712325e-11] [ 7.27992647e-11 -1.61354317e-12 3.00712325e-11] [-3.50022630e-11 6.38527842e-11 3.00712325e-11] [-3.77970017e-11 -6.22392410e-11 3.00712325e-11] [-3.77970017e-11 6.22392410e-11 -3.00712325e-11] [ 7.27992647e-11 1.61354317e-12 -3.00712325e-11] [-3.50022630e-11 -6.38527842e-11 -3.00712325e-11] [ 7.27992647e-11 -1.61354317e-12 3.00712325e-11] [-3.50022630e-11 6.38527842e-11 3.00712325e-11] [-3.77970017e-11 -6.22392410e-11 3.00712325e-11] [-3.77970017e-11 6.22392410e-11 -3.00712325e-11] [ 7.27992647e-11 1.61354317e-12 -3.00712325e-11] [-3.50022630e-11 -6.38527842e-11 -3.00712325e-11] [-7.27992647e-11 1.61354317e-12 -3.00712325e-11] [ 3.50022630e-11 -6.38527842e-11 -3.00712325e-11] [ 3.77970017e-11 6.22392410e-11 -3.00712325e-11] [ 3.77970017e-11 -6.22392410e-11 3.00712325e-11] [-7.27992647e-11 -1.61354317e-12 3.00712325e-11] [ 3.50022630e-11 6.38527842e-11 3.00712325e-11] [-7.27992647e-11 1.61354317e-12 -3.00712325e-11] [ 3.50022630e-11 -6.38527842e-11 -3.00712325e-11] [ 3.77970017e-11 6.22392410e-11 -3.00712325e-11] [ 3.77970017e-11 -6.22392410e-11 3.00712325e-11] [-7.27992647e-11 -1.61354317e-12 3.00712325e-11] [ 3.50022630e-11 6.38527842e-11 3.00712325e-11] [-7.27992647e-11 1.61354317e-12 -3.00712325e-11] [ 3.50022630e-11 -6.38527842e-11 -3.00712325e-11] [ 3.77970017e-11 6.22392410e-11 -3.00712325e-11] [ 3.77970017e-11 -6.22392410e-11 3.00712325e-11] [-7.27992647e-11 -1.61354317e-12 3.00712325e-11] [ 3.50022630e-11 6.38527842e-11 3.00712325e-11] [-2.30185992e-11 1.91736709e-10 -2.94434366e-10] [-1.54539561e-10 -1.15803046e-10 -2.94434366e-10] [ 1.77558161e-10 -7.59336629e-11 -2.94434366e-10] [ 1.77558161e-10 7.59336629e-11 2.94434366e-10] [-2.30185992e-11 -1.91736709e-10 2.94434366e-10] [-1.54539561e-10 1.15803046e-10 2.94434366e-10] [-2.30185992e-11 1.91736709e-10 -2.94434366e-10] [-1.54539561e-10 -1.15803046e-10 -2.94434366e-10] [ 1.77558161e-10 -7.59336629e-11 -2.94434366e-10] [ 1.77558161e-10 7.59336629e-11 2.94434366e-10] [-2.30185992e-11 -1.91736709e-10 2.94434366e-10] [-1.54539561e-10 1.15803046e-10 2.94434366e-10] [-2.30185992e-11 1.91736709e-10 -2.94434366e-10] [-1.54539561e-10 -1.15803046e-10 -2.94434366e-10] [ 1.77558161e-10 -7.59336629e-11 -2.94434366e-10] [ 1.77558161e-10 7.59336629e-11 2.94434366e-10] [-2.30185992e-11 -1.91736709e-10 2.94434366e-10] [-1.54539561e-10 1.15803046e-10 2.94434366e-10] [ 2.30185992e-11 -1.91736709e-10 2.94434366e-10] [ 1.54539561e-10 1.15803046e-10 2.94434366e-10] [-1.77558161e-10 7.59336629e-11 2.94434366e-10] [-1.77558161e-10 -7.59336629e-11 -2.94434366e-10] [ 2.30185992e-11 1.91736709e-10 -2.94434366e-10] [ 1.54539561e-10 -1.15803046e-10 -2.94434366e-10] [ 2.30185992e-11 -1.91736709e-10 2.94434366e-10] [ 1.54539561e-10 1.15803046e-10 2.94434366e-10] [-1.77558161e-10 7.59336629e-11 2.94434366e-10] [-1.77558161e-10 -7.59336629e-11 -2.94434366e-10] [ 2.30185992e-11 1.91736709e-10 -2.94434366e-10] [ 1.54539561e-10 -1.15803046e-10 -2.94434366e-10] [ 2.30185992e-11 -1.91736709e-10 2.94434366e-10] [ 1.54539561e-10 1.15803046e-10 2.94434366e-10] [-1.77558161e-10 7.59336629e-11 2.94434366e-10] [-1.77558161e-10 -7.59336629e-11 -2.94434366e-10] [ 2.30185992e-11 1.91736709e-10 -2.94434366e-10] [ 1.54539561e-10 -1.15803046e-10 -2.94434366e-10] [ 1.29494851e-10 -1.59249194e-10 1.14402378e-10] [ 7.31664221e-11 1.91770428e-10 1.14402378e-10] [-2.02661273e-10 -3.25212338e-11 1.14402378e-10] [-2.02661273e-10 3.25212338e-11 -1.14402378e-10] [ 1.29494851e-10 1.59249194e-10 -1.14402378e-10] [ 7.31664221e-11 -1.91770428e-10 -1.14402378e-10] [ 1.29494851e-10 -1.59249194e-10 1.14402378e-10] [ 7.31664221e-11 1.91770428e-10 1.14402378e-10] [-2.02661273e-10 -3.25212338e-11 1.14402378e-10] [-2.02661273e-10 3.25212338e-11 -1.14402378e-10] [ 1.29494851e-10 1.59249194e-10 -1.14402378e-10] [ 7.31664221e-11 -1.91770428e-10 -1.14402378e-10] [ 1.29494851e-10 -1.59249194e-10 1.14402378e-10] [ 7.31664221e-11 1.91770428e-10 1.14402378e-10] [-2.02661273e-10 -3.25212338e-11 1.14402378e-10] [-2.02661273e-10 3.25212338e-11 -1.14402378e-10] [ 1.29494851e-10 1.59249194e-10 -1.14402378e-10] [ 7.31664221e-11 -1.91770428e-10 -1.14402378e-10] [-1.29494851e-10 1.59249194e-10 -1.14402378e-10] [-7.31664221e-11 -1.91770428e-10 -1.14402378e-10] [ 2.02661273e-10 3.25212338e-11 -1.14402378e-10] [ 2.02661273e-10 -3.25212338e-11 1.14402378e-10] [-1.29494851e-10 -1.59249194e-10 1.14402378e-10] [-7.31664221e-11 1.91770428e-10 1.14402378e-10] [-1.29494851e-10 1.59249194e-10 -1.14402378e-10] [-7.31664221e-11 -1.91770428e-10 -1.14402378e-10] [ 2.02661273e-10 3.25212338e-11 -1.14402378e-10] [ 2.02661273e-10 -3.25212338e-11 1.14402378e-10] [-1.29494851e-10 -1.59249194e-10 1.14402378e-10] [-7.31664221e-11 1.91770428e-10 1.14402378e-10] [-1.29494851e-10 1.59249194e-10 -1.14402378e-10] [-7.31664221e-11 -1.91770428e-10 -1.14402378e-10] [ 2.02661273e-10 3.25212338e-11 -1.14402378e-10] [ 2.02661273e-10 -3.25212338e-11 1.14402378e-10] [-1.29494851e-10 -1.59249194e-10 1.14402378e-10] [-7.31664221e-11 1.91770428e-10 1.14402378e-10]] stress = [ 4.30342844e-12 4.30342844e-12 -8.04611418e-13 -1.21878816e-48 -4.37399535e-49 -7.37729150e-28] energy per atom = -6.919447007842392 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0