Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Co', 'Ti'] 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': 6.8843e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_357891116361_002-and-MO_959249795837_003-1711748370-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.8843, 0, 0], [0, 6.8843, 0], [0, 0, 6.8843]] ========================================= 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. 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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]: [[10.09618 4.50175 4.50173 0.00002 -0.00026 0.00001] [ 4.50175 10.09618 4.50174 -0.00004 -0. -0. ] [ 4.50173 4.50174 10.09618 0. -0.00007 -0. ] [ 0.00002 -0.00004 0. 4.11004 -0. 0. ] [-0.00026 -0. -0.00007 -0. 4.11004 0. ] [ 0.00001 -0. -0. 0. 0. 4.11004]] 95%% Error estimate [ASE units]: [[0.00034 0.00017 0.0002 0.00007 0.00007 0.00006] [0.00017 0.00034 0.00018 0.00004 0.00008 0.00009] [0.0002 0.00018 0.00033 0.00025 0.00009 0.00002] [0.00007 0.00004 0.00025 0.0001 0. 0.00001] [0.00007 0.00008 0.00009 0. 0.0001 0.00002] [0.00006 0.00009 0.00002 0.00001 0.00002 0.0001 ]] Maximum deviation from material symmetry [ASE units]: 0.000259 R E S U L T S Elastic constants [GPa]: [[1617.58701 721.25955 721.25714 0.00344 -0.0415 0.00185] [ 721.25955 1617.58706 721.25867 -0.00602 -0.00002 -0.00005] [ 721.25714 721.25867 1617.58704 0.00007 -0.01122 -0.0001 ] [ 0.00344 -0.00602 0.00007 658.5011 -0.00021 0.0002 ] [ -0.0415 -0.00002 -0.01122 -0.00021 658.50096 0.00003] [ 0.00185 -0.00005 -0.0001 0.0002 0.00003 658.50096]] 95 %% Error estimate [GPa]: [[0.05391 0.02683 0.03129 0.01084 0.01079 0.01028] [0.02683 0.05387 0.02834 0.00588 0.01295 0.01438] [0.03129 0.02834 0.05354 0.04065 0.01385 0.00304] [0.01084 0.00588 0.04065 0.01527 0.00043 0.00107] [0.01079 0.01295 0.01385 0.00043 0.01631 0.00328] [0.01028 0.01438 0.00304 0.00107 0.00328 0.01588]] Maximum deviation from material symmetry [GPa] = 0.04150 Bulk modulus [GPa] = 1020.03465 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [1617.587008283579, 721.2595454227182, 658.5011009898913] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.42153 Isotropic bulk modulus [GPa] = 1020.03465 Isotropic shear modulus [GPa] = 564.55826