Model name? MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_002 Stoichiometric species (literal list of strings)? ['Mg', 'Sn'] 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': 6.7569e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_174045613026_002-and-MO_935641703527_002-1711748130-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Sn'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.7569, 0, 0], [0, 6.7569, 0], [0, 0, 6.7569]] ========================================= 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. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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]: [[ 0.45097 0.25459 0.25459 0. 0. 0. ] [ 0.25459 0.45097 0.25459 -0. 0. 0. ] [ 0.25459 0.25459 0.45097 -0. 0. 0. ] [ 0. -0. -0. 0.24748 -0. -0. ] [ 0. 0. 0. -0. 0.24748 -0. ] [ 0. 0. 0. -0. -0. 0.24748]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0.00005 0. ] [0. 0. 0. 0. 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[72.25323 40.78966 40.78966 0. 0. 0.00001] [40.78966 72.25323 40.78966 -0.00001 0. 0. ] [40.78966 40.78966 72.25323 -0. 0. 0.00004] [ 0. -0.00001 -0. 39.65073 -0. -0. ] [ 0. 0. 0. -0. 39.651 -0. ] [ 0.00001 0. 0.00004 -0. -0. 39.65074]] 95 %% Error estimate [GPa]: [[0.00009 0.00011 0.00011 0.00016 0.00007 0.00003] [0.00011 0.0001 0.00012 0.00001 0.0003 0.00005] [0.00011 0.00012 0.0001 0.00006 0.00007 0.00007] [0.00016 0.00001 0.00006 0.00046 0.00001 0.00003] [0.00007 0.0003 0.00007 0.00001 0.00811 0.00004] [0.00003 0.00005 0.00007 0.00003 0.00004 0.00437]] Maximum deviation from material symmetry [GPa] = 0.00027 Bulk modulus [GPa] = 51.27752 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [72.25323428175108, 40.789658209104225, 39.65073334320043] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.01266 Isotropic bulk modulus [GPa] = 51.27752 Isotropic shear modulus [GPa] = 27.39445