Model name? MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 Stoichiometric species (literal list of strings)? ['O', 'Ti'] Prototype label? A2B_cF12_225_c_a Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 4.4481e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_715052476429_002-and-MO_612732924171_002-1711748224-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.4481, 0, 0], [0, 4.4481, 0], [0, 0, 4.4481]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. 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Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 8.27213 4.28865 4.28865 0. 0. 0.00001] [ 4.28865 8.27213 4.28865 -0. -0. -0. ] [ 4.28865 4.28865 8.27213 0. 0. 0. ] [ 0. -0. 0. 4.0672 0. -0. ] [ 0. -0. 0. 0. 4.0672 -0. ] [ 0.00001 -0. 0. -0. -0. 4.0672 ]] 95%% Error estimate [ASE units]: [[0.00001 0.00004 0.00004 0. 0. 0.00001] [0.00004 0.00001 0.00004 0. 0. 0. ] [0.00004 0.00004 0.00001 0. 0. 0.00001] [0. 0. 0. 0.00001 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0.00001 0. 0.00001 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000010 R E S U L T S Elastic constants [GPa]: [[1325.34207 687.11708 687.11702 0.00001 0.00023 0.00164] [ 687.11708 1325.34209 687.11702 -0.00001 -0.00002 -0. ] [ 687.11702 687.11702 1325.34209 0.00001 0.00007 0.00001] [ 0.00001 -0.00001 0.00001 651.6371 0. -0.00007] [ 0.00023 -0.00002 0.00007 0. 651.6371 -0.00001] [ 0.00164 -0. 0.00001 -0.00007 -0.00001 651.63721]] 95 %% Error estimate [GPa]: [[0.00144 0.00631 0.00644 0.00071 0.00031 0.00164] [0.00631 0.00171 0.00689 0.00076 0.00038 0.00016] [0.00644 0.00689 0.00183 0.00065 0.00011 0.00089] [0.00071 0.00076 0.00065 0.00106 0.00027 0.00017] [0.00031 0.00038 0.00011 0.00027 0.00107 0.00012] [0.00164 0.00016 0.00089 0.00017 0.00012 0.00118]] Maximum deviation from material symmetry [GPa] = 0.00164 Bulk modulus [GPa] = 899.85872 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [1325.3420745398848, 687.1170773259392, 651.6370966520444] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.78209 Isotropic bulk modulus [GPa] = 899.85872 Isotropic shear modulus [GPa] = 489.75743