Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Mg', 'Sn'] 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': 6.7465e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_137745321607_002-and-MO_959249795837_003-1711748594-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Sn'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7465, 0, 0], [0, 6.7465, 0], [0, 0, 6.7465]] ========================================= 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 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 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. 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]: [[ 3.55005 1.46833 1.46833 -0. -0. -0. ] [ 1.46833 3.54998 1.46833 -0. -0. 0. ] [ 1.46833 1.46833 3.54998 -0. 0. 0. ] [-0. -0. -0. 1.46735 0. -0. ] [-0. -0. 0. 0. 1.46735 0. ] [-0. 0. 0. -0. 0. 1.46735]] 95%% Error estimate [ASE units]: [[0.00004 0.00002 0.00002 0. 0. 0. ] [0.00002 0.00004 0.00002 0. 0.00001 0. ] [0.00002 0.00002 0.00004 0. 0. 0. ] [0. 0. 0. 0.00001 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000072 R E S U L T S Elastic constants [GPa]: [[568.78051 235.25287 235.25285 -0.0001 -0.0002 -0.00006] [235.25287 568.76896 235.25246 -0.00066 -0.00043 0.00009] [235.25285 235.25246 568.76933 -0.00017 0.00001 0.00011] [ -0.0001 -0.00066 -0.00017 235.09473 0. -0.00001] [ -0.0002 -0.00043 0.00001 0. 235.096 0.00003] [ -0.00006 0.00009 0.00011 -0.00001 0.00003 235.09571]] 95 %% Error estimate [GPa]: [[0.00677 0.00387 0.00386 0.00012 0.00071 0.0001 ] [0.00387 0.00688 0.00241 0.0007 0.00102 0.00002] [0.00386 0.00241 0.00654 0.00065 0.00032 0.00013] [0.00012 0.0007 0.00065 0.00146 0.00037 0.00034] [0.00071 0.00102 0.00032 0.00037 0.00035 0.00017] [0.0001 0.00002 0.00013 0.00034 0.00017 0.00048]] Maximum deviation from material symmetry [GPa] = 0.01155 Bulk modulus [GPa] = 346.42613 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [568.7805092136579, 235.25287300390292, 235.09472798670436] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.37621 Isotropic bulk modulus [GPa] = 346.42613 Isotropic shear modulus [GPa] = 204.91957