Model name? Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] 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': 5.1504e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_784057173480_002-and-SM_503555646986_000-1711748199-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.1504, 0, 0], [0, 5.1504, 0], [0, 0, 5.1504]] ========================================= 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 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 0 steps. Minimization converged after 0 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. 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]: [[ 3.92661 0.11427 0.11427 0. 0. -0. ] [ 0.11427 3.92661 0.11427 0. 0. -0. ] [ 0.11427 0.11427 3.92661 -0. 0. -0. ] [ 0. 0. -0. -1.02593 -0. -0. ] [ 0. 0. 0. -0. -1.02593 0. ] [-0. -0. -0. -0. 0. -1.02593]] 95%% Error estimate [ASE units]: [[0.00001 0. 0.00001 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0.00001 0. 0.00001 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]: 0.000001 R E S U L T S Elastic constants [GPa]: [[ 629.11167 18.30806 18.30805 0.00008 0.00009 -0.0002 ] [ 18.30806 629.11169 18.30806 0.00001 0.00003 -0.00001] [ 18.30805 18.30806 629.11169 -0.00001 0.00023 -0.00002] [ 0.00008 0.00001 -0.00001 -164.37178 -0. -0. ] [ 0.00009 0.00003 0.00023 -0. -164.37177 0.00021] [ -0.0002 -0.00001 -0.00002 -0. 0.00021 -164.37184]] 95 %% Error estimate [GPa]: [[0.00107 0.00048 0.00082 0.00011 0.00008 0.00019] [0.00048 0.00118 0.00042 0.00008 0.00007 0.00033] [0.00082 0.00042 0.00097 0.00003 0.00041 0.00011] [0.00011 0.00008 0.00003 0.0003 0.00012 0.00029] [0.00008 0.00007 0.00041 0.00012 0.00016 0.00059] [0.00019 0.00033 0.00011 0.00029 0.00059 0.00007]] Maximum deviation from material symmetry [GPa] = 0.00023 Bulk modulus [GPa] = 221.90927 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [629.1116722266052, 18.308057372107506, -164.3717831565065] WARNING: Nearest isotropic state not computed.