Model name? Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 Stoichiometric species (literal list of strings)? ['Fe', 'Ni'] 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': 6.764000000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_100043649315_002-and-SM_786004631953_001-1711748529-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.764, 0, 0], [0, 6.764, 0], [0, 0, 6.764]] ========================================= 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]: [[ 1.34432 0.69781 0.69781 -0. 0. 0. ] [ 0.69781 1.34432 0.69781 0. -0. 0. ] [ 0.69781 0.69781 1.34432 -0. 0. -0. ] [-0. 0. -0. 0.68613 -0. -0. ] [ 0. -0. 0. -0. 0.68613 0. ] [ 0. 0. -0. -0. 0. 0.68613]] 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]: 0.000000 R E S U L T S Elastic constants [GPa]: [[215.38429 111.80106 111.80105 -0.00001 0.00005 0. ] [111.80106 215.38426 111.80105 0.00001 -0.00001 0. ] [111.80105 111.80105 215.38425 -0.00003 0.00003 -0.00001] [ -0.00001 0.00001 -0.00003 109.93047 -0.00001 -0.00001] [ 0.00005 -0.00001 0.00003 -0.00001 109.93047 0.00001] [ 0. 0. -0.00001 -0.00001 0.00001 109.93048]] 95 %% Error estimate [GPa]: [[0.00036 0.0003 0.00024 0.00007 0.00014 0.00028] [0.0003 0.00041 0.00025 0.00006 0.00011 0.00031] [0.00024 0.00025 0.00036 0.00016 0.00003 0.00037] [0.00007 0.00006 0.00016 0.00003 0.00007 0.00004] [0.00014 0.00011 0.00003 0.00007 0.00006 0.00006] [0.00028 0.00031 0.00037 0.00004 0.00006 0.00016]] Maximum deviation from material symmetry [GPa] = 0.00005 Bulk modulus [GPa] = 146.32879 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [215.38428648987855, 111.80105909381878, 109.93047394709568] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.82445 Isotropic bulk modulus [GPa] = 146.32879 Isotropic shear modulus [GPa] = 81.35319