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_PlummerTucker_2019_TiSiC__MO_751442731010_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 15:18:52 -1222.444228 7.3497 BFGS: 1 15:18:53 -1231.819029 2.5210 BFGS: 2 15:18:53 -1236.751077 1.9870 BFGS: 3 15:18:54 -1241.448672 1.6675 BFGS: 4 15:18:54 -1243.781688 0.7004 BFGS: 5 15:18:55 -1244.271289 0.4648 BFGS: 6 15:18:55 -1244.888188 0.5060 BFGS: 7 15:18:55 -1245.212996 0.4333 BFGS: 8 15:18:56 -1245.326938 0.2347 BFGS: 9 15:18:56 -1245.384645 0.1990 BFGS: 10 15:18:57 -1245.438216 0.1423 BFGS: 11 15:18:57 -1245.470775 0.1017 BFGS: 12 15:18:58 -1245.486068 0.0849 BFGS: 13 15:18:58 -1245.494473 0.0509 BFGS: 14 15:18:59 -1245.497432 0.0324 BFGS: 15 15:18:59 -1245.498013 0.0149 BFGS: 16 15:19:00 -1245.498135 0.0148 BFGS: 17 15:19:00 -1245.498222 0.0144 BFGS: 18 15:19:00 -1245.498295 0.0141 BFGS: 19 15:19:01 -1245.498328 0.0140 BFGS: 20 15:19:01 -1245.498348 0.0140 BFGS: 21 15:19:02 -1245.498372 0.0141 BFGS: 22 15:19:02 -1245.498405 0.0141 BFGS: 23 15:19:03 -1245.498450 0.0139 BFGS: 24 15:19:03 -1245.498521 0.0136 BFGS: 25 15:19:04 -1245.498657 0.0148 BFGS: 26 15:19:04 -1245.498928 0.0240 BFGS: 27 15:19:05 -1245.499400 0.0306 BFGS: 28 15:19:05 -1245.499977 0.0266 BFGS: 29 15:19:06 -1245.500348 0.0120 BFGS: 30 15:19:06 -1245.500448 0.0036 BFGS: 31 15:19:06 -1245.500460 0.0013 BFGS: 32 15:19:07 -1245.500461 0.0007 BFGS: 33 15:19:07 -1245.500461 0.0002 BFGS: 34 15:19:08 -1245.500461 0.0000 BFGS: 35 15:19:08 -1245.500461 0.0000 BFGS: 36 15:19:09 -1245.500461 0.0000 BFGS: 37 15:19:09 -1245.500461 0.0000 BFGS: 38 15:19:10 -1245.500461 0.0000 BFGS: 39 15:19:10 -1245.500461 0.0000 Minimization converged after 39 steps. Maximum force component: 7.108922987312622e-10 eV/Angstrom Maximum stress component: 4.30331167885789e-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, -6.847011132311422e-19, 3.881064432505152e-39], [-4.611490955208306, 7.987336633065121, -1.1930535859876921e-37], [2.2817273251723565e-36, 2.5209125679664255e-36, 26.33048805934753]]) forces = [[-4.62953131e-10 2.67286115e-10 7.10892299e-10] [ 7.81089189e-26 -5.34572230e-10 7.10892299e-10] [ 4.62953131e-10 2.67286115e-10 7.10892299e-10] [ 4.62953131e-10 -2.67286115e-10 -7.10892299e-10] [-4.62953131e-10 -2.67286115e-10 -7.10892299e-10] [-1.85067953e-26 5.34572230e-10 -7.10892299e-10] [-4.62953131e-10 2.67286115e-10 7.10892299e-10] [ 1.85067953e-26 -5.34572230e-10 7.10892299e-10] [ 4.62953131e-10 2.67286115e-10 7.10892299e-10] [ 4.62953131e-10 -2.67286115e-10 -7.10892299e-10] [-4.62953131e-10 -2.67286115e-10 -7.10892299e-10] [-1.85067953e-26 5.34572230e-10 -7.10892299e-10] [-4.62953131e-10 2.67286115e-10 7.10892299e-10] [ 1.85067953e-26 -5.34572230e-10 7.10892299e-10] [ 4.62953131e-10 2.67286115e-10 7.10892299e-10] [ 4.62953131e-10 -2.67286115e-10 -7.10892299e-10] [-4.62953131e-10 -2.67286115e-10 -7.10892299e-10] [-7.81089189e-26 5.34572230e-10 -7.10892299e-10] [ 2.19083058e-10 -1.26487662e-10 1.54441142e-10] [-2.27882458e-26 2.52975325e-10 1.54441142e-10] [-2.19083058e-10 -1.26487662e-10 1.54441142e-10] [-2.19083058e-10 1.26487662e-10 -1.54441142e-10] [ 2.19083058e-10 1.26487662e-10 -1.54441142e-10] [-5.47599366e-26 -2.52975325e-10 -1.54441142e-10] [ 2.19083058e-10 -1.26487662e-10 1.54441142e-10] [ 2.89105425e-26 2.52975325e-10 1.54441142e-10] [-2.19083058e-10 -1.26487662e-10 1.54441142e-10] [-2.19083058e-10 1.26487662e-10 -1.54441142e-10] [ 2.19083058e-10 1.26487662e-10 -1.54441142e-10] [ 2.27882458e-26 -2.52975325e-10 -1.54441142e-10] [ 2.19083058e-10 -1.26487662e-10 1.54441142e-10] [ 2.89105425e-26 2.52975325e-10 1.54441142e-10] [-2.19083058e-10 -1.26487662e-10 1.54441142e-10] [-2.19083058e-10 1.26487662e-10 -1.54441142e-10] [ 2.19083058e-10 1.26487662e-10 -1.54441142e-10] [ 2.67399135e-26 -2.52975325e-10 -1.54441142e-10] [ 8.95893881e-11 -4.33289511e-11 -3.41946337e-10] [-7.27072171e-12 9.92511615e-11 -3.41946337e-10] [-8.23186664e-11 -5.59222105e-11 -3.41946337e-10] [-8.23186664e-11 5.59222105e-11 3.41946337e-10] [ 8.95893881e-11 4.33289511e-11 3.41946337e-10] [-7.27072171e-12 -9.92511615e-11 3.41946337e-10] [ 8.95893881e-11 -4.33289511e-11 -3.41946337e-10] [-7.27072171e-12 9.92511615e-11 -3.41946337e-10] [-8.23186664e-11 -5.59222105e-11 -3.41946337e-10] [-8.23186664e-11 5.59222105e-11 3.41946337e-10] [ 8.95893881e-11 4.33289511e-11 3.41946337e-10] [-7.27072171e-12 -9.92511615e-11 3.41946337e-10] [ 8.95893881e-11 -4.33289511e-11 -3.41946337e-10] [-7.27072171e-12 9.92511615e-11 -3.41946337e-10] [-8.23186664e-11 -5.59222105e-11 -3.41946337e-10] [-8.23186664e-11 5.59222105e-11 3.41946337e-10] [ 8.95893881e-11 4.33289511e-11 3.41946337e-10] [-7.27072171e-12 -9.92511615e-11 3.41946337e-10] [-8.95893881e-11 4.33289511e-11 3.41946337e-10] [ 7.27072171e-12 -9.92511615e-11 3.41946337e-10] [ 8.23186664e-11 5.59222105e-11 3.41946337e-10] [ 8.23186664e-11 -5.59222105e-11 -3.41946337e-10] [-8.95893881e-11 -4.33289511e-11 -3.41946337e-10] [ 7.27072171e-12 9.92511615e-11 -3.41946337e-10] [-8.95893881e-11 4.33289511e-11 3.41946337e-10] [ 7.27072171e-12 -9.92511615e-11 3.41946337e-10] [ 8.23186664e-11 5.59222105e-11 3.41946337e-10] [ 8.23186664e-11 -5.59222105e-11 -3.41946337e-10] [-8.95893881e-11 -4.33289511e-11 -3.41946337e-10] [ 7.27072171e-12 9.92511615e-11 -3.41946337e-10] [-8.95893881e-11 4.33289511e-11 3.41946337e-10] [ 7.27072171e-12 -9.92511615e-11 3.41946337e-10] [ 8.23186664e-11 5.59222105e-11 3.41946337e-10] [ 8.23186664e-11 -5.59222105e-11 -3.41946337e-10] [-8.95893881e-11 -4.33289511e-11 -3.41946337e-10] [ 7.27072171e-12 9.92511615e-11 -3.41946337e-10] [ 7.27941592e-11 -1.59420837e-12 3.00921163e-11] [-3.50164546e-11 6.38386953e-11 3.00921163e-11] [-3.77777045e-11 -6.22444869e-11 3.00921163e-11] [-3.77777045e-11 6.22444869e-11 -3.00921163e-11] [ 7.27941592e-11 1.59420837e-12 -3.00921163e-11] [-3.50164546e-11 -6.38386953e-11 -3.00921163e-11] [ 7.27941592e-11 -1.59420837e-12 3.00921163e-11] [-3.50164546e-11 6.38386953e-11 3.00921163e-11] [-3.77777045e-11 -6.22444869e-11 3.00921163e-11] [-3.77777045e-11 6.22444869e-11 -3.00921163e-11] [ 7.27941592e-11 1.59420837e-12 -3.00921163e-11] [-3.50164546e-11 -6.38386953e-11 -3.00921163e-11] [ 7.27941592e-11 -1.59420837e-12 3.00921163e-11] [-3.50164546e-11 6.38386953e-11 3.00921163e-11] [-3.77777045e-11 -6.22444869e-11 3.00921163e-11] [-3.77777045e-11 6.22444869e-11 -3.00921163e-11] [ 7.27941592e-11 1.59420837e-12 -3.00921163e-11] [-3.50164546e-11 -6.38386953e-11 -3.00921163e-11] [-7.27941592e-11 1.59420837e-12 -3.00921163e-11] [ 3.50164546e-11 -6.38386953e-11 -3.00921163e-11] [ 3.77777045e-11 6.22444869e-11 -3.00921163e-11] [ 3.77777045e-11 -6.22444869e-11 3.00921163e-11] [-7.27941592e-11 -1.59420837e-12 3.00921163e-11] [ 3.50164546e-11 6.38386953e-11 3.00921163e-11] [-7.27941592e-11 1.59420837e-12 -3.00921163e-11] [ 3.50164546e-11 -6.38386953e-11 -3.00921163e-11] [ 3.77777045e-11 6.22444869e-11 -3.00921163e-11] [ 3.77777045e-11 -6.22444869e-11 3.00921163e-11] [-7.27941592e-11 -1.59420837e-12 3.00921163e-11] [ 3.50164546e-11 6.38386953e-11 3.00921163e-11] [-7.27941592e-11 1.59420837e-12 -3.00921163e-11] [ 3.50164546e-11 -6.38386953e-11 -3.00921163e-11] [ 3.77777045e-11 6.22444869e-11 -3.00921163e-11] [ 3.77777045e-11 -6.22444869e-11 3.00921163e-11] [-7.27941592e-11 -1.59420837e-12 3.00921163e-11] [ 3.50164546e-11 6.38386953e-11 3.00921163e-11] [-2.30599517e-11 1.91756577e-10 -2.94486357e-10] [-1.54536091e-10 -1.15848792e-10 -2.94486357e-10] [ 1.77596043e-10 -7.59077844e-11 -2.94486357e-10] [ 1.77596043e-10 7.59077844e-11 2.94486357e-10] [-2.30599517e-11 -1.91756577e-10 2.94486357e-10] [-1.54536091e-10 1.15848792e-10 2.94486357e-10] [-2.30599517e-11 1.91756577e-10 -2.94486357e-10] [-1.54536091e-10 -1.15848792e-10 -2.94486357e-10] [ 1.77596043e-10 -7.59077844e-11 -2.94486357e-10] [ 1.77596043e-10 7.59077844e-11 2.94486357e-10] [-2.30599517e-11 -1.91756577e-10 2.94486357e-10] [-1.54536091e-10 1.15848792e-10 2.94486357e-10] [-2.30599517e-11 1.91756577e-10 -2.94486357e-10] [-1.54536091e-10 -1.15848792e-10 -2.94486357e-10] [ 1.77596043e-10 -7.59077844e-11 -2.94486357e-10] [ 1.77596043e-10 7.59077844e-11 2.94486357e-10] [-2.30599517e-11 -1.91756577e-10 2.94486357e-10] [-1.54536091e-10 1.15848792e-10 2.94486357e-10] [ 2.30599517e-11 -1.91756577e-10 2.94486357e-10] [ 1.54536091e-10 1.15848792e-10 2.94486357e-10] [-1.77596043e-10 7.59077844e-11 2.94486357e-10] [-1.77596043e-10 -7.59077844e-11 -2.94486357e-10] [ 2.30599517e-11 1.91756577e-10 -2.94486357e-10] [ 1.54536091e-10 -1.15848792e-10 -2.94486357e-10] [ 2.30599517e-11 -1.91756577e-10 2.94486357e-10] [ 1.54536091e-10 1.15848792e-10 2.94486357e-10] [-1.77596043e-10 7.59077844e-11 2.94486357e-10] [-1.77596043e-10 -7.59077844e-11 -2.94486357e-10] [ 2.30599517e-11 1.91756577e-10 -2.94486357e-10] [ 1.54536091e-10 -1.15848792e-10 -2.94486357e-10] [ 2.30599517e-11 -1.91756577e-10 2.94486357e-10] [ 1.54536091e-10 1.15848792e-10 2.94486357e-10] [-1.77596043e-10 7.59077844e-11 2.94486357e-10] [-1.77596043e-10 -7.59077844e-11 -2.94486357e-10] [ 2.30599517e-11 1.91756577e-10 -2.94486357e-10] [ 1.54536091e-10 -1.15848792e-10 -2.94486357e-10] [ 1.29513726e-10 -1.59225770e-10 1.14426174e-10] [ 7.31366989e-11 1.91775062e-10 1.14426174e-10] [-2.02650425e-10 -3.25492920e-11 1.14426174e-10] [-2.02650425e-10 3.25492920e-11 -1.14426174e-10] [ 1.29513726e-10 1.59225770e-10 -1.14426174e-10] [ 7.31366989e-11 -1.91775062e-10 -1.14426174e-10] [ 1.29513726e-10 -1.59225770e-10 1.14426174e-10] [ 7.31366989e-11 1.91775062e-10 1.14426174e-10] [-2.02650425e-10 -3.25492920e-11 1.14426174e-10] [-2.02650425e-10 3.25492920e-11 -1.14426174e-10] [ 1.29513726e-10 1.59225770e-10 -1.14426174e-10] [ 7.31366989e-11 -1.91775062e-10 -1.14426174e-10] [ 1.29513726e-10 -1.59225770e-10 1.14426174e-10] [ 7.31366989e-11 1.91775062e-10 1.14426174e-10] [-2.02650425e-10 -3.25492920e-11 1.14426174e-10] [-2.02650425e-10 3.25492920e-11 -1.14426174e-10] [ 1.29513726e-10 1.59225770e-10 -1.14426174e-10] [ 7.31366989e-11 -1.91775062e-10 -1.14426174e-10] [-1.29513726e-10 1.59225770e-10 -1.14426174e-10] [-7.31366989e-11 -1.91775062e-10 -1.14426174e-10] [ 2.02650425e-10 3.25492920e-11 -1.14426174e-10] [ 2.02650425e-10 -3.25492920e-11 1.14426174e-10] [-1.29513726e-10 -1.59225770e-10 1.14426174e-10] [-7.31366989e-11 1.91775062e-10 1.14426174e-10] [-1.29513726e-10 1.59225770e-10 -1.14426174e-10] [-7.31366989e-11 -1.91775062e-10 -1.14426174e-10] [ 2.02650425e-10 3.25492920e-11 -1.14426174e-10] [ 2.02650425e-10 -3.25492920e-11 1.14426174e-10] [-1.29513726e-10 -1.59225770e-10 1.14426174e-10] [-7.31366989e-11 1.91775062e-10 1.14426174e-10] [-1.29513726e-10 1.59225770e-10 -1.14426174e-10] [-7.31366989e-11 -1.91775062e-10 -1.14426174e-10] [ 2.02650425e-10 3.25492920e-11 -1.14426174e-10] [ 2.02650425e-10 -3.25492920e-11 1.14426174e-10] [-1.29513726e-10 -1.59225770e-10 1.14426174e-10] [-7.31366989e-11 1.91775062e-10 1.14426174e-10]] stress = [ 4.30331168e-12 4.30331168e-12 -8.04507017e-13 1.48876180e-47 4.93146507e-48 -6.23868181e-28] energy per atom = -6.9194470078424075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0