Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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': 6.1608e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_174045613026_002-and-MO_959249795837_003-1711748128-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 = [[6.1608, 0, 0], [0, 6.1608, 0], [0, 0, 6.1608]] ========================================= 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]: [[ 0.6356 0.86349 0.86349 -0. -0. 0. ] [ 0.86349 0.6356 0.86349 0. -0. 0. ] [ 0.86349 0.86349 0.6356 0. -0. -0. ] [-0. 0. 0. -0.2495 -0. -0. ] [-0. -0. -0. -0. -0.2495 -0. ] [ 0. 0. -0. -0. -0. -0.2495 ]] 95%% Error estimate [ASE units]: [[0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00001 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[101.83479 138.34565 138.34565 -0. -0. 0.00008] [138.34565 101.83479 138.34565 0. -0. 0.0002 ] [138.34565 138.34565 101.83479 0.00008 -0.00003 -0.00013] [ -0. 0. 0.00008 -39.97407 -0. -0. ] [ -0. -0. -0.00003 -0. -39.97418 -0. ] [ 0.00008 0.0002 -0.00013 -0. -0. -39.97416]] 95 %% Error estimate [GPa]: [[0.00133 0.00107 0.00106 0.00013 0.0001 0.00008] [0.00107 0.00129 0.00108 0.00004 0.0002 0.0002 ] [0.00106 0.00108 0.00133 0.00008 0.00036 0.00014] [0.00013 0.00004 0.00008 0.00056 0.00002 0.00002] [0.0001 0.0002 0.00036 0.00002 0.00157 0.00006] [0.00008 0.0002 0.00014 0.00002 0.00006 0.00013]] Maximum deviation from material symmetry [GPa] = 0.00020 Bulk modulus [GPa] = 126.17536 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [101.83479429388022, 138.34564724000086, -39.97406931615975] WARNING: Nearest isotropic state not computed.