element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 16:45:46 -1633.901261 2.2647 BFGS: 1 16:45:46 -1639.579732 2.5230 BFGS: 2 16:45:47 -1650.176089 1.2824 BFGS: 3 16:45:48 -1657.632826 0.5393 BFGS: 4 16:45:49 -1660.048161 0.1500 BFGS: 5 16:45:50 -1660.075025 0.2197 BFGS: 6 16:45:53 -1660.087755 0.0275 BFGS: 7 16:45:54 -1660.088574 0.0031 BFGS: 8 16:45:55 -1660.088587 0.0015 BFGS: 9 16:45:56 -1660.088589 0.0006 BFGS: 10 16:45:57 -1660.088589 0.0004 BFGS: 11 16:45:59 -1660.088589 0.0003 BFGS: 12 16:46:01 -1660.088590 0.0001 BFGS: 13 16:46:02 -1660.088590 0.0001 BFGS: 14 16:46:04 -1660.088590 0.0001 BFGS: 15 16:46:05 -1660.088590 0.0000 BFGS: 16 16:46:07 -1660.088590 0.0000 BFGS: 17 16:46:09 -1660.088590 0.0000 BFGS: 18 16:46:11 -1660.088590 0.0000 BFGS: 19 16:46:13 -1660.088590 0.0000 BFGS: 20 16:46:14 -1660.088590 0.0000 BFGS: 21 16:46:16 -1660.088590 0.0000 BFGS: 22 16:46:17 -1660.088590 0.0000 BFGS: 23 16:46:18 -1660.088590 0.0000 Minimization converged after 23 steps. Maximum force component: 5.679623195941498e-09 eV/Angstrom Maximum stress component: 4.9994857522971144e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 4.94609836e-02 7.57381630e-01] [0.00000000e+00 9.50539016e-01 7.57381630e-01] [3.46605478e-36 4.94609836e-02 2.42618370e-01] [0.00000000e+00 9.50539016e-01 2.42618370e-01] [7.57381630e-01 1.00000000e+00 4.94609836e-02] [7.57381630e-01 1.00000000e+00 9.50539016e-01] [2.42618370e-01 1.00000000e+00 4.94609836e-02] [2.42618370e-01 1.00000000e+00 9.50539016e-01] [4.94609836e-02 7.57381630e-01 0.00000000e+00] [9.50539016e-01 7.57381630e-01 0.00000000e+00] [4.94609836e-02 2.42618370e-01 0.00000000e+00] [9.50539016e-01 2.42618370e-01 0.00000000e+00] [0.00000000e+00 5.49460984e-01 2.57381630e-01] [0.00000000e+00 4.50539016e-01 2.57381630e-01] [4.95444980e-36 5.49460984e-01 7.42618370e-01] [2.87182521e-36 4.50539016e-01 7.42618370e-01] [7.57381630e-01 5.00000000e-01 5.49460984e-01] [7.57381630e-01 5.00000000e-01 4.50539016e-01] [2.42618370e-01 5.00000000e-01 5.49460984e-01] [2.42618370e-01 5.00000000e-01 4.50539016e-01] [4.94609836e-02 2.57381630e-01 5.00000000e-01] [9.50539016e-01 2.57381630e-01 5.00000000e-01] [4.94609836e-02 7.42618370e-01 5.00000000e-01] [9.50539016e-01 7.42618370e-01 5.00000000e-01] [5.00000000e-01 4.94609836e-02 2.57381630e-01] [5.00000000e-01 9.50539016e-01 2.57381630e-01] [5.00000000e-01 4.94609836e-02 7.42618370e-01] [5.00000000e-01 9.50539016e-01 7.42618370e-01] [2.57381630e-01 1.00000000e+00 5.49460984e-01] [2.57381630e-01 1.00000000e+00 4.50539016e-01] [7.42618370e-01 1.00000000e+00 5.49460984e-01] [7.42618370e-01 1.00000000e+00 4.50539016e-01] [5.49460984e-01 7.57381630e-01 5.00000000e-01] [4.50539016e-01 7.57381630e-01 5.00000000e-01] [5.49460984e-01 2.42618370e-01 5.00000000e-01] [4.50539016e-01 2.42618370e-01 5.00000000e-01] [5.00000000e-01 5.49460984e-01 7.57381630e-01] [5.00000000e-01 4.50539016e-01 7.57381630e-01] [5.00000000e-01 5.49460984e-01 2.42618370e-01] [5.00000000e-01 4.50539016e-01 2.42618370e-01] [2.57381630e-01 5.00000000e-01 4.94609836e-02] [2.57381630e-01 5.00000000e-01 9.50539016e-01] [7.42618370e-01 5.00000000e-01 4.94609836e-02] [7.42618370e-01 5.00000000e-01 9.50539016e-01] [5.49460984e-01 2.57381630e-01 0.00000000e+00] [4.50539016e-01 2.57381630e-01 1.10493657e-36] [5.49460984e-01 7.42618370e-01 0.00000000e+00] [4.50539016e-01 7.42618370e-01 1.25384533e-36] [5.99703691e-01 7.88433331e-01 5.81294409e-01] [4.00296309e-01 2.11566669e-01 5.81294409e-01] [4.00296309e-01 7.88433331e-01 4.18705591e-01] [5.99703691e-01 2.11566669e-01 4.18705591e-01] [5.81294409e-01 5.99703691e-01 7.88433331e-01] [5.81294409e-01 4.00296309e-01 2.11566669e-01] [4.18705591e-01 4.00296309e-01 7.88433331e-01] [4.18705591e-01 5.99703691e-01 2.11566669e-01] [7.88433331e-01 5.81294409e-01 5.99703691e-01] [2.11566669e-01 5.81294409e-01 4.00296309e-01] [7.88433331e-01 4.18705591e-01 4.00296309e-01] [2.11566669e-01 4.18705591e-01 5.99703691e-01] [5.99703691e-01 2.88433331e-01 8.12944089e-02] [4.00296309e-01 7.11566669e-01 8.12944089e-02] [4.00296309e-01 2.88433331e-01 9.18705591e-01] [5.99703691e-01 7.11566669e-01 9.18705591e-01] [5.81294409e-01 9.97036914e-02 2.88433331e-01] [5.81294409e-01 9.00296309e-01 7.11566669e-01] [4.18705591e-01 9.00296309e-01 2.88433331e-01] [4.18705591e-01 9.97036914e-02 7.11566669e-01] [7.88433331e-01 8.12944089e-02 9.97036914e-02] [2.11566669e-01 8.12944089e-02 9.00296309e-01] [7.88433331e-01 9.18705591e-01 9.00296309e-01] [2.11566669e-01 9.18705591e-01 9.97036914e-02] [9.97036914e-02 7.88433331e-01 8.12944089e-02] [9.00296309e-01 2.11566669e-01 8.12944089e-02] [9.00296309e-01 7.88433331e-01 9.18705591e-01] [9.97036914e-02 2.11566669e-01 9.18705591e-01] [8.12944089e-02 5.99703691e-01 2.88433331e-01] [8.12944089e-02 4.00296309e-01 7.11566669e-01] [9.18705591e-01 4.00296309e-01 2.88433331e-01] [9.18705591e-01 5.99703691e-01 7.11566669e-01] [2.88433331e-01 5.81294409e-01 9.97036914e-02] [7.11566669e-01 5.81294409e-01 9.00296309e-01] [2.88433331e-01 4.18705591e-01 9.00296309e-01] [7.11566669e-01 4.18705591e-01 9.97036914e-02] [9.97036914e-02 2.88433331e-01 5.81294409e-01] [9.00296309e-01 7.11566669e-01 5.81294409e-01] [9.00296309e-01 2.88433331e-01 4.18705591e-01] [9.97036914e-02 7.11566669e-01 4.18705591e-01] [8.12944089e-02 9.97036914e-02 7.88433331e-01] [8.12944089e-02 9.00296309e-01 2.11566669e-01] [9.18705591e-01 9.00296309e-01 7.88433331e-01] [9.18705591e-01 9.97036914e-02 2.11566669e-01] [2.88433331e-01 8.12944089e-02 5.99703691e-01] [7.11566669e-01 8.12944089e-02 4.00296309e-01] [2.88433331e-01 9.18705591e-01 4.00296309e-01] [7.11566669e-01 9.18705591e-01 5.99703691e-01] [4.00296309e-01 2.11566669e-01 4.18705591e-01] [5.99703691e-01 7.88433331e-01 4.18705591e-01] [5.99703691e-01 2.11566669e-01 5.81294409e-01] [4.00296309e-01 7.88433331e-01 5.81294409e-01] [4.18705591e-01 4.00296309e-01 2.11566669e-01] [4.18705591e-01 5.99703691e-01 7.88433331e-01] [5.81294409e-01 5.99703691e-01 2.11566669e-01] [5.81294409e-01 4.00296309e-01 7.88433331e-01] [2.11566669e-01 4.18705591e-01 4.00296309e-01] [7.88433331e-01 4.18705591e-01 5.99703691e-01] [2.11566669e-01 5.81294409e-01 5.99703691e-01] [7.88433331e-01 5.81294409e-01 4.00296309e-01] [4.00296309e-01 7.11566669e-01 9.18705591e-01] [5.99703691e-01 2.88433331e-01 9.18705591e-01] [5.99703691e-01 7.11566669e-01 8.12944089e-02] [4.00296309e-01 2.88433331e-01 8.12944089e-02] [4.18705591e-01 9.00296309e-01 7.11566669e-01] [4.18705591e-01 9.97036914e-02 2.88433331e-01] [5.81294409e-01 9.97036914e-02 7.11566669e-01] [5.81294409e-01 9.00296309e-01 2.88433331e-01] [2.11566669e-01 9.18705591e-01 9.00296309e-01] [7.88433331e-01 9.18705591e-01 9.97036914e-02] [2.11566669e-01 8.12944089e-02 9.97036914e-02] [7.88433331e-01 8.12944089e-02 9.00296309e-01] [9.00296309e-01 2.11566669e-01 9.18705591e-01] [9.97036914e-02 7.88433331e-01 9.18705591e-01] [9.97036914e-02 2.11566669e-01 8.12944089e-02] [9.00296309e-01 7.88433331e-01 8.12944089e-02] [9.18705591e-01 4.00296309e-01 7.11566669e-01] [9.18705591e-01 5.99703691e-01 2.88433331e-01] [8.12944089e-02 5.99703691e-01 7.11566669e-01] [8.12944089e-02 4.00296309e-01 2.88433331e-01] [7.11566669e-01 4.18705591e-01 9.00296309e-01] [2.88433331e-01 4.18705591e-01 9.97036914e-02] [7.11566669e-01 5.81294409e-01 9.97036914e-02] [2.88433331e-01 5.81294409e-01 9.00296309e-01] [9.00296309e-01 7.11566669e-01 4.18705591e-01] [9.97036914e-02 2.88433331e-01 4.18705591e-01] [9.97036914e-02 7.11566669e-01 5.81294409e-01] [9.00296309e-01 2.88433331e-01 5.81294409e-01] [9.18705591e-01 9.00296309e-01 2.11566669e-01] [9.18705591e-01 9.97036914e-02 7.88433331e-01] [8.12944089e-02 9.97036914e-02 2.11566669e-01] [8.12944089e-02 9.00296309e-01 7.88433331e-01] [7.11566669e-01 9.18705591e-01 4.00296309e-01] [2.88433331e-01 9.18705591e-01 5.99703691e-01] [7.11566669e-01 8.12944089e-02 5.99703691e-01] [2.88433331e-01 8.12944089e-02 4.00296309e-01] [6.80998100e-01 3.38676038e-01 5.02427078e-02] [3.19001900e-01 6.61323962e-01 5.02427078e-02] [3.19001900e-01 3.38676038e-01 9.49757292e-01] [6.80998100e-01 6.61323962e-01 9.49757292e-01] [5.02427078e-02 6.80998100e-01 3.38676038e-01] [5.02427078e-02 3.19001900e-01 6.61323962e-01] [9.49757292e-01 3.19001900e-01 3.38676038e-01] [9.49757292e-01 6.80998100e-01 6.61323962e-01] [3.38676038e-01 5.02427078e-02 6.80998100e-01] [6.61323962e-01 5.02427078e-02 3.19001900e-01] [3.38676038e-01 9.49757292e-01 3.19001900e-01] [6.61323962e-01 9.49757292e-01 6.80998100e-01] [6.80998100e-01 8.38676038e-01 5.50242708e-01] [3.19001900e-01 1.61323962e-01 5.50242708e-01] [3.19001900e-01 8.38676038e-01 4.49757292e-01] [6.80998100e-01 1.61323962e-01 4.49757292e-01] [5.02427078e-02 1.80998100e-01 8.38676038e-01] [5.02427078e-02 8.19001900e-01 1.61323962e-01] [9.49757292e-01 8.19001900e-01 8.38676038e-01] [9.49757292e-01 1.80998100e-01 1.61323962e-01] [3.38676038e-01 5.50242708e-01 1.80998100e-01] [6.61323962e-01 5.50242708e-01 8.19001900e-01] [3.38676038e-01 4.49757292e-01 8.19001900e-01] [6.61323962e-01 4.49757292e-01 1.80998100e-01] [1.80998100e-01 3.38676038e-01 5.50242708e-01] [8.19001900e-01 6.61323962e-01 5.50242708e-01] [8.19001900e-01 3.38676038e-01 4.49757292e-01] [1.80998100e-01 6.61323962e-01 4.49757292e-01] [5.50242708e-01 6.80998100e-01 8.38676038e-01] [5.50242708e-01 3.19001900e-01 1.61323962e-01] [4.49757292e-01 3.19001900e-01 8.38676038e-01] [4.49757292e-01 6.80998100e-01 1.61323962e-01] [8.38676038e-01 5.02427078e-02 1.80998100e-01] [1.61323962e-01 5.02427078e-02 8.19001900e-01] [8.38676038e-01 9.49757292e-01 8.19001900e-01] [1.61323962e-01 9.49757292e-01 1.80998100e-01] [1.80998100e-01 8.38676038e-01 5.02427078e-02] [8.19001900e-01 1.61323962e-01 5.02427078e-02] [8.19001900e-01 8.38676038e-01 9.49757292e-01] [1.80998100e-01 1.61323962e-01 9.49757292e-01] [5.50242708e-01 1.80998100e-01 3.38676038e-01] [5.50242708e-01 8.19001900e-01 6.61323962e-01] [4.49757292e-01 8.19001900e-01 3.38676038e-01] [4.49757292e-01 1.80998100e-01 6.61323962e-01] [8.38676038e-01 5.50242708e-01 6.80998100e-01] [1.61323962e-01 5.50242708e-01 3.19001900e-01] [8.38676038e-01 4.49757292e-01 3.19001900e-01] [1.61323962e-01 4.49757292e-01 6.80998100e-01] [3.19001900e-01 6.61323962e-01 9.49757292e-01] [6.80998100e-01 3.38676038e-01 9.49757292e-01] [6.80998100e-01 6.61323962e-01 5.02427078e-02] [3.19001900e-01 3.38676038e-01 5.02427078e-02] [9.49757292e-01 3.19001900e-01 6.61323962e-01] [9.49757292e-01 6.80998100e-01 3.38676038e-01] [5.02427078e-02 6.80998100e-01 6.61323962e-01] [5.02427078e-02 3.19001900e-01 3.38676038e-01] [6.61323962e-01 9.49757292e-01 3.19001900e-01] [3.38676038e-01 9.49757292e-01 6.80998100e-01] [6.61323962e-01 5.02427078e-02 6.80998100e-01] [3.38676038e-01 5.02427078e-02 3.19001900e-01] [3.19001900e-01 1.61323962e-01 4.49757292e-01] [6.80998100e-01 8.38676038e-01 4.49757292e-01] [6.80998100e-01 1.61323962e-01 5.50242708e-01] [3.19001900e-01 8.38676038e-01 5.50242708e-01] [9.49757292e-01 8.19001900e-01 1.61323962e-01] [9.49757292e-01 1.80998100e-01 8.38676038e-01] [5.02427078e-02 1.80998100e-01 1.61323962e-01] [5.02427078e-02 8.19001900e-01 8.38676038e-01] [6.61323962e-01 4.49757292e-01 8.19001900e-01] [3.38676038e-01 4.49757292e-01 1.80998100e-01] [6.61323962e-01 5.50242708e-01 1.80998100e-01] [3.38676038e-01 5.50242708e-01 8.19001900e-01] [8.19001900e-01 6.61323962e-01 4.49757292e-01] [1.80998100e-01 3.38676038e-01 4.49757292e-01] [1.80998100e-01 6.61323962e-01 5.50242708e-01] [8.19001900e-01 3.38676038e-01 5.50242708e-01] [4.49757292e-01 3.19001900e-01 1.61323962e-01] [4.49757292e-01 6.80998100e-01 8.38676038e-01] [5.50242708e-01 6.80998100e-01 1.61323962e-01] [5.50242708e-01 3.19001900e-01 8.38676038e-01] [1.61323962e-01 9.49757292e-01 8.19001900e-01] [8.38676038e-01 9.49757292e-01 1.80998100e-01] [1.61323962e-01 5.02427078e-02 1.80998100e-01] [8.38676038e-01 5.02427078e-02 8.19001900e-01] [8.19001900e-01 1.61323962e-01 9.49757292e-01] [1.80998100e-01 8.38676038e-01 9.49757292e-01] [1.80998100e-01 1.61323962e-01 5.02427078e-02] [8.19001900e-01 8.38676038e-01 5.02427078e-02] [4.49757292e-01 8.19001900e-01 6.61323962e-01] [4.49757292e-01 1.80998100e-01 3.38676038e-01] [5.50242708e-01 1.80998100e-01 6.61323962e-01] [5.50242708e-01 8.19001900e-01 3.38676038e-01] [1.61323962e-01 4.49757292e-01 3.19001900e-01] [8.38676038e-01 4.49757292e-01 6.80998100e-01] [1.61323962e-01 5.50242708e-01 6.80998100e-01] [8.38676038e-01 5.50242708e-01 3.19001900e-01]] cellpar = Cell([[14.912996430691198, -1.053322841209476e-37, 0.0], [-2.522947157605867e-37, 14.912996430691198, 0.0], [0.0, 0.0, 14.912996430691198]]) forces = [[ 9.60865864e-47 -5.67962320e-09 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5.67962320e-09 -1.64332035e-09 0.00000000e+00] [-5.67962320e-09 1.64332035e-09 -2.45089164e-31] [ 5.67962320e-09 1.64332035e-09 2.45089164e-31] [ 9.60865864e-47 -5.67962320e-09 -1.64332035e-09] [-9.60865864e-47 5.67962320e-09 -1.64332035e-09] [-4.90178328e-31 -5.67962320e-09 1.64332035e-09] [ 4.90178328e-31 5.67962320e-09 1.64332035e-09] [-1.64332035e-09 1.16069689e-47 -5.67962320e-09] [-1.64332035e-09 1.16069689e-47 5.67962320e-09] [ 1.64332035e-09 -4.90178328e-31 -5.67962320e-09] [ 1.64332035e-09 4.90178328e-31 5.67962320e-09] [-5.67962320e-09 -1.64332035e-09 0.00000000e+00] [ 5.67962320e-09 -1.64332035e-09 0.00000000e+00] [-5.67962320e-09 1.64332035e-09 -2.45089164e-31] [ 5.67962320e-09 1.64332035e-09 2.45089164e-31] [ 9.60865864e-47 -5.67962320e-09 -1.64332035e-09] [-9.60865864e-47 5.67962320e-09 -1.64332035e-09] [ 9.60865864e-47 -5.67962320e-09 1.64332035e-09] [-9.60865864e-47 5.67962320e-09 1.64332035e-09] [-1.64332035e-09 1.16069689e-47 -5.67962320e-09] [-1.64332035e-09 1.16069689e-47 5.67962320e-09] [ 1.64332035e-09 -2.45089164e-31 -5.67962320e-09] [ 1.64332035e-09 2.45089164e-31 5.67962320e-09] [-5.67962320e-09 -1.64332035e-09 0.00000000e+00] [ 5.67962320e-09 -1.64332035e-09 0.00000000e+00] [-5.67962320e-09 1.64332035e-09 0.00000000e+00] [ 5.67962320e-09 1.64332035e-09 0.00000000e+00] [-5.93624794e-10 7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 -7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 7.11107783e-10 -1.96896550e-09] [-5.93624794e-10 -7.11107783e-10 -1.96896550e-09] [ 1.96896550e-09 -5.93624794e-10 7.11107783e-10] [ 1.96896550e-09 5.93624794e-10 -7.11107783e-10] [-1.96896550e-09 5.93624794e-10 7.11107783e-10] [-1.96896550e-09 -5.93624794e-10 -7.11107783e-10] [ 7.11107783e-10 1.96896550e-09 -5.93624794e-10] [-7.11107783e-10 1.96896550e-09 5.93624794e-10] [ 7.11107783e-10 -1.96896550e-09 5.93624794e-10] [-7.11107783e-10 -1.96896550e-09 -5.93624794e-10] [-5.93624794e-10 7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 -7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 7.11107783e-10 -1.96896550e-09] [-5.93624794e-10 -7.11107783e-10 -1.96896550e-09] [ 1.96896550e-09 -5.93624794e-10 7.11107783e-10] [ 1.96896550e-09 5.93624794e-10 -7.11107783e-10] [-1.96896550e-09 5.93624794e-10 7.11107783e-10] [-1.96896550e-09 -5.93624794e-10 -7.11107783e-10] [ 7.11107783e-10 1.96896550e-09 -5.93624794e-10] [-7.11107783e-10 1.96896550e-09 5.93624794e-10] [ 7.11107783e-10 -1.96896550e-09 5.93624794e-10] [-7.11107783e-10 -1.96896550e-09 -5.93624794e-10] [-5.93624794e-10 7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 -7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 7.11107783e-10 -1.96896550e-09] [-5.93624794e-10 -7.11107783e-10 -1.96896550e-09] [ 1.96896550e-09 -5.93624794e-10 7.11107783e-10] [ 1.96896550e-09 5.93624794e-10 -7.11107783e-10] [-1.96896550e-09 5.93624794e-10 7.11107783e-10] [-1.96896550e-09 -5.93624794e-10 -7.11107783e-10] [ 7.11107783e-10 1.96896550e-09 -5.93624794e-10] [-7.11107783e-10 1.96896550e-09 5.93624794e-10] [ 7.11107783e-10 -1.96896550e-09 5.93624794e-10] [-7.11107783e-10 -1.96896550e-09 -5.93624794e-10] [-5.93624794e-10 7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 -7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 7.11107783e-10 -1.96896550e-09] [-5.93624794e-10 -7.11107783e-10 -1.96896550e-09] [ 1.96896550e-09 -5.93624794e-10 7.11107783e-10] [ 1.96896550e-09 5.93624794e-10 -7.11107783e-10] [-1.96896550e-09 5.93624794e-10 7.11107783e-10] [-1.96896550e-09 -5.93624794e-10 -7.11107783e-10] [ 7.11107783e-10 1.96896550e-09 -5.93624794e-10] [-7.11107783e-10 1.96896550e-09 5.93624794e-10] [ 7.11107783e-10 -1.96896550e-09 5.93624794e-10] [-7.11107783e-10 -1.96896550e-09 -5.93624794e-10] [ 5.93624794e-10 -7.11107783e-10 -1.96896550e-09] [-5.93624794e-10 7.11107783e-10 -1.96896550e-09] [-5.93624794e-10 -7.11107783e-10 1.96896550e-09] [ 5.93624794e-10 7.11107783e-10 1.96896550e-09] [-1.96896550e-09 5.93624794e-10 -7.11107783e-10] [-1.96896550e-09 -5.93624794e-10 7.11107783e-10] [ 1.96896550e-09 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7.11107783e-10 1.96896550e-09 5.93624794e-10] [ 2.61262088e-09 1.81269445e-09 3.13855521e-09] [-2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 1.81269445e-09 3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [-1.81269445e-09 -3.13855521e-09 2.61262088e-09] [ 2.61262088e-09 1.81269445e-09 3.13855521e-09] [-2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 1.81269445e-09 3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [-1.81269445e-09 -3.13855521e-09 2.61262088e-09] [ 2.61262088e-09 1.81269445e-09 3.13855521e-09] [-2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 1.81269445e-09 3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [-1.81269445e-09 -3.13855521e-09 2.61262088e-09] [ 2.61262088e-09 1.81269445e-09 3.13855521e-09] [-2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 1.81269445e-09 3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [-1.81269445e-09 -3.13855521e-09 2.61262088e-09] [-2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 3.13855521e-09] [-3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 2.61262088e-09] [ 1.81269445e-09 3.13855521e-09 -2.61262088e-09] [-2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 3.13855521e-09] [-3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 2.61262088e-09] [ 1.81269445e-09 3.13855521e-09 -2.61262088e-09] [-2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 3.13855521e-09] [-3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 2.61262088e-09] [ 1.81269445e-09 3.13855521e-09 -2.61262088e-09] [-2.61262088e-09 -1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 1.81269445e-09 -3.13855521e-09] [ 2.61262088e-09 -1.81269445e-09 3.13855521e-09] [-2.61262088e-09 1.81269445e-09 3.13855521e-09] [-3.13855521e-09 -2.61262088e-09 -1.81269445e-09] [-3.13855521e-09 2.61262088e-09 1.81269445e-09] [ 3.13855521e-09 2.61262088e-09 -1.81269445e-09] [ 3.13855521e-09 -2.61262088e-09 1.81269445e-09] [-1.81269445e-09 -3.13855521e-09 -2.61262088e-09] [ 1.81269445e-09 -3.13855521e-09 2.61262088e-09] [-1.81269445e-09 3.13855521e-09 2.61262088e-09] [ 1.81269445e-09 3.13855521e-09 -2.61262088e-09]] stress = [-4.99948575e-11 -4.99948575e-11 -4.99948575e-11 0.00000000e+00 0.00000000e+00 5.91179486e-34] energy per atom = -6.917035789904721 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0