Model name? Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 Stoichiometric species (literal list of strings)? ['Na', 'O'] 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': 7.0237e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_567567321313_001-and-SM_282799919035_000-1711748170-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[7.0237, 0, 0], [0, 7.0237, 0], [0, 0, 7.0237]] ========================================= 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]: [[ 0.20991 -0.03036 -0.03036 -0. 0. 0. ] [-0.03036 0.20991 -0.03035 -0. 0. -0. ] [-0.03036 -0.03035 0.20991 0. 0. 0. ] [-0. -0. 0. -0.03097 0. 0. ] [ 0. 0. 0. 0. -0.03097 -0. ] [ 0. -0. 0. 0. -0. -0.03097]] 95%% Error estimate [ASE units]: [[0. 0.00001 0.00001 0. 0. 0. ] [0.00001 0. 0.00001 0. 0. 0. ] [0.00001 0.00001 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]: 0.000004 R E S U L T S Elastic constants [GPa]: [[33.63149 -4.8636 -4.8636 -0. 0.00001 0. ] [-4.8636 33.63122 -4.86296 -0.00007 0.00003 -0.00001] [-4.8636 -4.86296 33.63136 0.00001 0.00001 0.00007] [-0. -0.00007 0.00001 -4.96195 0.00002 0.00001] [ 0.00001 0.00003 0.00001 0.00002 -4.96197 -0. ] [ 0. -0.00001 0.00007 0.00001 -0. -4.96195]] 95 %% Error estimate [GPa]: [[0.00014 0.0011 0.00126 0.00012 0.00004 0.00001] [0.0011 0.00041 0.0011 0.00036 0.00015 0.00015] [0.00126 0.0011 0.00026 0.00009 0.00036 0.00012] [0.00012 0.00036 0.00009 0.00005 0.00011 0.00001] [0.00004 0.00015 0.00036 0.00011 0.0001 0.00002] [0.00001 0.00015 0.00012 0.00001 0.00002 0.00006]] Maximum deviation from material symmetry [GPa] = 0.00063 Bulk modulus [GPa] = 7.96819 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [33.631490236901286, -4.863595254712814, -4.961953491890968] WARNING: Nearest isotropic state not computed.