Model name? MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 Stoichiometric species (literal list of strings)? ['H', 'V'] Prototype label? A2B_cF12_225_c_a 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': 4.4761e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_198035434509_002-and-MO_612225165948_002-1711748023-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.4761, 0, 0], [0, 4.4761, 0], [0, 0, 4.4761]] ========================================= 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. 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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. 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]: [[ 1.38512 1.00655 1.00655 0. -0. 0. ] [ 1.00655 1.38512 1.00654 -0. -0. -0. ] [ 1.00655 1.00654 1.38511 0. 0. 0. ] [ 0. -0. 0. 0.03295 0. 0. ] [-0. -0. 0. 0. 0.03295 0. ] [ 0. -0. 0. 0. 0. 0.03295]] 95%% Error estimate [ASE units]: [[0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0. 0. 0. 0. ] [0.00001 0. 0.00001 0.00001 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[221.92003 161.26631 161.26632 0.00002 -0.00003 0.00004] [161.26631 221.91993 161.26623 -0. -0.00001 -0.00001] [161.26632 161.26623 221.91981 0.00002 0. 0.00032] [ 0.00002 -0. 0.00002 5.27863 0.00001 0.00013] [ -0.00003 -0.00001 0. 0.00001 5.27863 0.00001] [ 0.00004 -0.00001 0.00032 0.00013 0.00001 5.2787 ]] 95 %% Error estimate [GPa]: [[0.00159 0.00148 0.00231 0.00005 0.00007 0.00028] [0.00148 0.00149 0.0004 0.00065 0.0001 0.00025] [0.00231 0.0004 0.00148 0.00096 0.00032 0.00033] [0.00005 0.00065 0.00096 0.0002 0.00025 0.00017] [0.00007 0.0001 0.00032 0.00025 0.00016 0.00012] [0.00028 0.00025 0.00033 0.00017 0.00012 0.00018]] Maximum deviation from material symmetry [GPa] = 0.00032 Bulk modulus [GPa] = 181.48417 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [221.92003342875148, 161.26630951844157, 5.278631025618834] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.91523 Isotropic bulk modulus [GPa] = 181.48417 Isotropic shear modulus [GPa] = 10.62294