Model name? Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 Stoichiometric species (literal list of strings)? ['C', 'Si'] Prototype label? A2B_cP12_205_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': 4.5625e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.40393383], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-MO_444207127575_000-1711748936-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.40393383 0.40393383 0.40393383] [0. 0. 0. ]] spacegroup = 205 cell = [[4.5625, 0, 0], [0, 4.5625, 0], [0, 0, 4.5625]] ========================================= 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 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 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]: [[ 4.55628 0.4852 0.4852 -0. 0. 0. ] [ 0.4852 4.55628 0.48521 0. -0. -0. ] [ 0.4852 0.48521 4.55628 0. 0. -0.00011] [-0. 0. 0. 1.06468 0. -0. ] [ 0. -0. 0. 0. 1.06469 0. ] [ 0. -0. -0.00011 -0. 0. 1.06468]] 95%% Error estimate [ASE units]: [[0.00002 0.00002 0.00001 0.00003 0.00001 0.00001] [0.00002 0.00002 0.00002 0.00001 0.00004 0.00002] [0.00001 0.00002 0.00002 0.00001 0.00001 0.00005] [0.00003 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00004 0.00001 0. 0.00001 0. ] [0.00001 0.00002 0.00005 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000109 R E S U L T S Elastic constants [GPa]: [[729.99597 77.73805 77.73681 -0.00002 0.00006 0.00005] [ 77.73805 729.99634 77.73921 0.0005 -0.00012 -0.00068] [ 77.73681 77.73921 729.99646 0.00001 0.00018 -0.0175 ] [ -0.00002 0.0005 0.00001 170.58067 0.00002 -0.00008] [ 0.00006 -0.00012 0.00018 0.00002 170.58145 0.00007] [ 0.00005 -0.00068 -0.0175 -0.00008 0.00007 170.581 ]] 95 %% Error estimate [GPa]: [[0.00255 0.00349 0.00221 0.00476 0.00164 0.00174] [0.00349 0.0034 0.00347 0.00102 0.00707 0.0034 ] [0.00221 0.00347 0.00265 0.00231 0.00181 0.00773] [0.00476 0.00102 0.00231 0.00046 0.00019 0.00036] [0.00164 0.00707 0.00181 0.00019 0.00088 0.00023] [0.00174 0.0034 0.00773 0.00036 0.00023 0.00029]] Maximum deviation from material symmetry [GPa] = 0.01750 Bulk modulus [GPa] = 295.15743 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [729.9959666164312, 77.73804771195526, 170.58066694562496] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.70994 Isotropic bulk modulus [GPa] = 295.15743 Isotropic shear modulus [GPa] = 221.06209