Model name? EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_001 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': 6.942400000000001e-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_228059236215_001-1711748468-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 = [[6.9424, 0, 0], [0, 6.9424, 0], [0, 0, 6.9424]] ========================================= 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. Minimization converged after 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 3 steps. Minimization converged after 3 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. 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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]: [[ 0.88249 0.49084 0.49084 -0. 0. 0. ] [ 0.49084 0.88249 0.49084 -0. -0. -0. ] [ 0.49084 0.49084 0.88249 -0. 0. 0. ] [-0. -0. -0. 0.32504 0. 0. ] [ 0. -0. 0. 0. 0.32504 -0. ] [ 0. -0. 0. 0. -0. 0.32504]] 95%% Error estimate [ASE units]: [[0. 0.00001 0.00001 0. 0. 0. ] [0.00001 0. 0.00001 0. 0. 0. ] [0.00001 0.00001 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[141.39013 78.64157 78.64155 -0.00002 0. 0.00001] [ 78.64157 141.39013 78.64158 -0.00003 -0. -0.00001] [ 78.64155 78.64158 141.39016 -0.00003 0. 0.00004] [ -0.00002 -0.00003 -0.00003 52.07714 0. 0. ] [ 0. -0. 0. 0. 52.0772 -0. ] [ 0.00001 -0.00001 0.00004 0. -0. 52.07714]] 95 %% Error estimate [GPa]: [[0.00012 0.00106 0.00105 0.0001 0.00005 0.00065] [0.00106 0.00048 0.00107 0.0001 0.00018 0.00011] [0.00105 0.00107 0.00011 0.00006 0.00009 0.00003] [0.0001 0.0001 0.00006 0.00005 0.00002 0.00002] [0.00005 0.00018 0.00009 0.00002 0.00004 0.00004] [0.00065 0.00011 0.00003 0.00002 0.00004 0.00001]] Maximum deviation from material symmetry [GPa] = 0.00005 Bulk modulus [GPa] = 99.55776 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [141.39013420120602, 78.64156766884365, 52.077141817321696] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.55510 Isotropic bulk modulus [GPa] = 99.55776 Isotropic shear modulus [GPa] = 42.52241