Model name? Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_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': 6.7971e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-SM_786004631953_001-1732308480-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 = [[6.7971, 0, 0], [0, 6.7971, 0], [0, 0, 6.7971]] ========================================= 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]: [[ 1.33293 0.6812 0.6812 0. -0. 0. ] [ 0.6812 1.33293 0.6812 -0. -0. 0. ] [ 0.6812 0.6812 1.33294 0. -0. 0. ] [ 0. -0. 0. 0.67047 0. 0. ] [-0. -0. -0. 0. 0.67047 -0. ] [ 0. 0. 0. 0. -0. 0.67047]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0.00019 0. 0. ] [0. 0. 0. 0. 0.00019 0. ] [0. 0. 0. 0. 0. 0.00019]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[213.55921 109.13948 109.13948 0.00001 -0.00001 0.00016] [109.13948 213.55928 109.13948 -0.00002 -0. 0. ] [109.13948 109.13948 213.55987 0.00002 -0. 0. ] [ 0.00001 -0.00002 0.00002 107.42045 0. 0. ] [ -0.00001 -0. -0. 0. 107.42043 -0.00001] [ 0.00016 0. 0. 0. -0.00001 107.42045]] 95 %% Error estimate [GPa]: [[0.00048 0.00026 0.00024 0.00006 0.00011 0.00011] [0.00026 0.00055 0.00018 0.00006 0.00014 0.00035] [0.00024 0.00018 0.00115 0.00006 0.00009 0.00003] [0.00006 0.00006 0.00006 0.02989 0.00007 0.00003] [0.00011 0.00014 0.00009 0.00007 0.02982 0.00001] [0.00011 0.00035 0.00003 0.00003 0.00001 0.02988]] Maximum deviation from material symmetry [GPa] = 0.00067 Bulk modulus [GPa] = 143.94614 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [213.55920947695958, 109.13948390350707, 107.42044512696151] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.79034 Isotropic bulk modulus [GPa] = 143.94614 Isotropic shear modulus [GPa] = 80.49216