Model name? MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 Stoichiometric species (literal list of strings)? ['Ag', 'O'] Prototype label? A2B3_cP10_224_b_d 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': 5.042600000000001e-10, 'library-prototype-label.source-value': 'A2B3_cP10_224_b_d', 'short-name.source-value': ['metal-oxide; Ag2O3, ICSD #15999'], 'meta.uuid': 'TE_482879063541_002-and-MO_112077942578_002-1711123835-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0.5 0.5 ]] spacegroup = 224 cell = [[5.0426, 0, 0], [0, 5.0426, 0], [0, 0, 5.0426]] ========================================= 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. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. 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Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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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 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. 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]: [[ 1.67309 0.74297 0.74297 -0. 0. -0. ] [ 0.74297 1.67309 0.74297 -0. -0. -0. ] [ 0.74297 0.74297 1.67309 -0. -0. 0. ] [-0. -0. -0. 0.29106 0. 0. ] [ 0. -0. -0. 0. 0.29106 0. ] [-0. -0. 0. 0. 0. 0.29106]] 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. 0.00001 0. ] [0. 0. 0. 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[268.05907 119.03749 119.0374 -0. 0. -0. ] [119.03749 268.05906 119.0374 -0.00002 -0. -0. ] [119.0374 119.0374 268.05906 -0.00001 -0.00003 0.00001] [ -0. -0.00002 -0.00001 46.6326 0.00002 0. ] [ 0. -0. -0.00003 0.00002 46.63262 0.00001] [ -0. -0. 0.00001 0. 0.00001 46.63259]] 95 %% Error estimate [GPa]: [[0.00007 0.00013 0.00006 0.00007 0.00017 0.00002] [0.00013 0.00003 0.00005 0.00012 0.0001 0.00007] [0.00006 0.00005 0.00005 0.00033 0.00003 0.00007] [0.00007 0.00012 0.00033 0.00003 0.00004 0.00003] [0.00017 0.0001 0.00003 0.00004 0.00082 0.00006] [0.00002 0.00007 0.00007 0.00003 0.00006 0.00111]] Maximum deviation from material symmetry [GPa] = 0.00009 Bulk modulus [GPa] = 168.71131 Unique elastic constants for space group 224 [GPa] ['c11', 'c12', 'c44'] [268.05906741782434, 119.03748654976621, 46.632596463065504] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.51337 Isotropic bulk modulus [GPa] = 168.71131 Isotropic shear modulus [GPa] = 56.24728