Model name? Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_cF24_227_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': 7.4531e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_c_a', 'short-name.source-value': ['Ideal beta-Cristobalite'], 'meta.uuid': 'TE_680229912653_002-and-SM_422553794879_000-1711748283-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0. 0. 0. ]] spacegroup = 227 cell = [[7.4531, 0, 0], [0, 7.4531, 0], [0, 0, 7.4531]] ========================================= 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. Minimization converged after 2 steps. Minimization converged after 2 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 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 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. 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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]: [[ 0.41279 0.18706 0.18706 -0. 0. 0. ] [ 0.18706 0.41279 0.18706 0. 0. 0. ] [ 0.18706 0.18706 0.4128 -0. 0. 0. ] [-0. 0. -0. 0.20228 -0. 0. ] [ 0. 0. 0. -0. 0.20228 -0. ] [ 0. 0. 0. 0. -0. 0.20228]] 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. 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]: [[66.13698 29.96969 29.96969 -0. 0. 0. ] [29.96969 66.13694 29.9697 0. 0. 0. ] [29.96969 29.9697 66.13712 -0.00001 0.00001 0. ] [-0. 0. -0.00001 32.40852 -0.00001 0. ] [ 0. 0. 0.00001 -0.00001 32.40851 -0. ] [ 0. 0. 0. 0. -0. 32.40851]] 95 %% Error estimate [GPa]: [[0.00034 0.00011 0.00007 0.00001 0. 0.00009] [0.00011 0.00034 0.00018 0.00005 0.00029 0.00008] [0.00007 0.00018 0.00049 0.00005 0.00001 0.00008] [0.00001 0.00005 0.00005 0.00033 0.00001 0.00003] [0. 0.00029 0.00001 0.00001 0.00035 0.00002] [0.00009 0.00008 0.00008 0.00003 0.00002 0.00037]] Maximum deviation from material symmetry [GPa] = 0.00014 Bulk modulus [GPa] = 42.02547 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [66.13698416150254, 29.969687979390937, 32.40852413039723] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.63910 Isotropic bulk modulus [GPa] = 42.02547 Isotropic shear modulus [GPa] = 25.66315