Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Cu', 'Mg'] Prototype label? A2B_cF24_227_c_b 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': 7.1975e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_381209059885_002-and-MO_959249795837_003-1711748469-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Mg'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.1975, 0, 0], [0, 7.1975, 0], [0, 0, 7.1975]] ========================================= 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. 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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. 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. 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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]: [[ 5.26214 2.73699 2.73699 -0.00001 -0. -0. ] [ 2.73699 5.26214 2.73698 -0. -0. -0. ] [ 2.73699 2.73698 5.26214 -0. -0. 0. ] [-0.00001 -0. -0. 2.7364 -0. -0. ] [-0. -0. -0. -0. 2.73747 0. ] [-0. -0. 0. -0. 0. 2.7364 ]] 95%% Error estimate [ASE units]: [[0.00013 0.00016 0.00016 0.00001 0.00001 0. ] [0.00016 0.00013 0.00015 0. 0. 0. ] [0.00016 0.00015 0.00013 0.00001 0. 0. ] [0.00001 0. 0.00001 0.00059 0. 0. ] [0.00001 0. 0. 0. 0.00059 0.00001] [0. 0. 0. 0. 0.00001 0.00059]] Maximum deviation from material symmetry [ASE units]: 0.001073 R E S U L T S Elastic constants [GPa]: [[843.08803 438.51465 438.51401 -0.00104 -0.00011 -0.00016] [438.51465 843.08806 438.51185 -0.00012 -0.00021 -0.00037] [438.51401 438.51185 843.08805 -0.00013 -0.00009 0.00015] [ -0.00104 -0.00012 -0.00013 438.41931 -0.00001 -0.00001] [ -0.00011 -0.00021 -0.00009 -0.00001 438.59115 0.00001] [ -0.00016 -0.00037 0.00015 -0.00001 0.00001 438.41929]] 95 %% Error estimate [GPa]: [[0.02125 0.02626 0.02559 0.00177 0.00129 0.00038] [0.02626 0.02125 0.02399 0.00065 0.00042 0.00056] [0.02559 0.02399 0.02122 0.00116 0.00012 0.00033] [0.00177 0.00065 0.00116 0.09468 0.00046 0.00026] [0.00129 0.00042 0.00012 0.00046 0.09525 0.00092] [0.00038 0.00056 0.00033 0.00026 0.00092 0.09478]] Maximum deviation from material symmetry [GPa] = 0.17184 Bulk modulus [GPa] = 573.37168 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [843.0880259563459, 438.5146457889195, 438.41931483577906] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.84746 Isotropic bulk modulus [GPa] = 573.37168 Isotropic shear modulus [GPa] = 321.77720