Model name? Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 Stoichiometric species (literal list of strings)? ['Li', 'S'] 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': 5.7522e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_743705974244_002-and-SM_058492438145_000-1711748067-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'S'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.7522, 0, 0], [0, 5.7522, 0], [0, 0, 5.7522]] ========================================= 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 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. 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]: [[ 0.34048 -0.0128 -0.01498 -0. 0.00072 0.00019] [-0.0128 0.34054 -0.01285 0.00012 0.00035 0.00018] [-0.01498 -0.01285 0.34048 0.00001 -0.00004 -0.00041] [-0. 0.00012 0.00001 0.11576 0. -0.0004 ] [ 0.00072 0.00035 -0.00004 0. 0.11577 -0.00001] [ 0.00019 0.00018 -0.00041 -0.0004 -0.00001 0.11548]] 95%% Error estimate [ASE units]: [[0.00035 0.00125 0.00012 0.00041 0.00088 0.00043] [0.00125 0.00116 0.0004 0.00014 0.00121 0.00027] [0.00012 0.0004 0.00019 0.00014 0.00049 0.00051] [0.00041 0.00014 0.00014 0.00019 0.001 0.00046] [0.00088 0.00121 0.00049 0.001 0.0002 0.00006] [0.00043 0.00027 0.00051 0.00046 0.00006 0.00029]] Maximum deviation from material symmetry [ASE units]: 0.002183 R E S U L T S Elastic constants [GPa]: [[54.55166 -2.05064 -2.40046 -0.00064 0.11525 0.02998] [-2.05064 54.56082 -2.05821 0.01963 0.05538 0.02806] [-2.40046 -2.05821 54.55154 0.00221 -0.0063 -0.06513] [-0.00064 0.01963 0.00221 18.54654 0.00052 -0.06484] [ 0.11525 0.05538 -0.0063 0.00052 18.54877 -0.00171] [ 0.02998 0.02806 -0.06513 -0.06484 -0.00171 18.50225]] 95 %% Error estimate [GPa]: [[0.05583 0.20095 0.01922 0.06559 0.14146 0.06872] [0.20095 0.18572 0.06421 0.02315 0.19441 0.04403] [0.01922 0.06421 0.02972 0.02292 0.07826 0.08208] [0.06559 0.02315 0.02292 0.03063 0.15958 0.07333] [0.14146 0.19441 0.07826 0.15958 0.03181 0.00983] [0.06872 0.04403 0.08208 0.07333 0.00983 0.04635]] Maximum deviation from material symmetry [GPa] = 0.34981 Bulk modulus [GPa] = 16.73805 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [54.55166256013869, -2.0506440780085975, 18.546541905824427] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.46628 Isotropic bulk modulus [GPa] = 16.73822 Isotropic shear modulus [GPa] = 21.97112