Model name? MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.6855e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-MO_150993986463_001-1711748405-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.6855, 0, 0], [0, 6.6855, 0], [0, 0, 6.6855]] ========================================= 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 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]: [[ 1.43418 0.80346 0.80346 -0. -0. -0. ] [ 0.80346 1.43418 0.80346 0. 0. -0. ] [ 0.80346 0.80346 1.43418 -0. 0. 0. ] [-0. 0. -0. 0.36022 0. 0. ] [-0. 0. 0. 0. 0.36022 0. ] [-0. -0. 0. 0. 0. 0.36022]] 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. 0.00001 0. 0. ] [0. 0. 0. 0. 0.00002 0. ] [0. 0. 0. 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[229.78111 128.72811 128.72811 -0.00002 -0.00001 -0.00001] [128.72811 229.78111 128.72811 0. 0.00001 -0.00006] [128.72811 128.72811 229.78112 -0.00007 0.00002 0.00001] [ -0.00002 0. -0.00007 57.71382 0.00001 0. ] [ -0.00001 0.00001 0.00002 0.00001 57.71354 0.00001] [ -0.00001 -0.00006 0.00001 0. 0.00001 57.71391]] 95 %% Error estimate [GPa]: [[0.00017 0.00037 0.00033 0.00008 0.00001 0.00015] [0.00037 0.00017 0.00038 0.00015 0.0003 0.00019] [0.00033 0.00038 0.00014 0.00013 0.00008 0.00005] [0.00008 0.00015 0.00013 0.00222 0.00001 0.00019] [0.00001 0.0003 0.00008 0.00001 0.00344 0.00038] [0.00015 0.00019 0.00005 0.00019 0.00038 0.00163]] Maximum deviation from material symmetry [GPa] = 0.00028 Bulk modulus [GPa] = 162.41245 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [229.78111372537975, 128.7281128448369, 57.7138178435685] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.14569 Isotropic bulk modulus [GPa] = 162.41245 Isotropic shear modulus [GPa] = 54.72368