Model name? MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 Stoichiometric species (literal list of strings)? ['Fe', 'Nb'] 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': 7.570700000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_907402314345_002-and-MO_072689718616_002-1711748491-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.5707, 0, 0], [0, 7.5707, 0], [0, 0, 7.5707]] ========================================= 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]: [[ 1.02675 0.67326 0.67326 0. 0. -0. ] [ 0.67326 1.02675 0.67326 0. 0. -0. ] [ 0.67326 0.67326 1.02675 0. 0. -0. ] [ 0. 0. 0. 0.35905 0. -0. ] [ 0. 0. 0. 0. 0.35905 -0. ] [-0. -0. -0. -0. -0. 0.35905]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 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]: 0.000004 R E S U L T S Elastic constants [GPa]: [[164.50348 107.86832 107.86833 0.00008 0.00001 -0.00001] [107.86832 164.50337 107.86833 0.00003 0.00002 -0.00002] [107.86833 107.86833 164.50344 0.00006 0.0006 -0.00008] [ 0.00008 0.00003 0.00006 57.52643 0.00001 -0. ] [ 0.00001 0.00002 0.0006 0.00001 57.52637 -0.00001] [ -0.00001 -0.00002 -0.00008 -0. -0.00001 57.52651]] 95 %% Error estimate [GPa]: [[0.00042 0.00047 0.00065 0.00025 0.00001 0.00002] [0.00047 0.00062 0.00064 0.00012 0.00009 0.00028] [0.00065 0.00064 0.00045 0.00007 0.00062 0.00013] [0.00025 0.00012 0.00007 0.00014 0.00013 0.00003] [0.00001 0.00009 0.00062 0.00013 0.00031 0.00004] [0.00002 0.00028 0.00013 0.00003 0.00004 0.00014]] Maximum deviation from material symmetry [GPa] = 0.00060 Bulk modulus [GPa] = 126.74669 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [164.50348273435085, 107.86831655690405, 57.526434446620065] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.77641 Isotropic bulk modulus [GPa] = 126.74669 Isotropic shear modulus [GPa] = 43.32542