Model name? Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 Stoichiometric species (literal list of strings)? ['O', 'Ti'] 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': 4.386300000000001e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_715052476429_002-and-SM_513612626462_000-1711748225-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.3863, 0, 0], [0, 4.3863, 0], [0, 0, 4.3863]] ========================================= 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. 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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]: [[17.02537 5.03674 5.03674 0. 0. -0. ] [ 5.03674 17.02536 5.03674 0. -0. -0. ] [ 5.03674 5.03674 17.02536 -0. 0. 0. ] [ 0. 0. -0. 4.23676 -0. 0. ] [ 0. -0. 0. -0. 4.23676 -0. ] [-0. -0. 0. 0. -0. 4.23676]] 95%% Error estimate [ASE units]: [[0.00001 0. 0. 0. 0. 0.00001] [0. 0.00001 0.00001 0.00001 0.00001 0.00002] [0. 0.00001 0.00001 0. 0. 0. ] [0. 0.00001 0. 0.00002 0. 0. ] [0. 0.00001 0. 0. 0.00002 0. ] [0.00001 0.00002 0. 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000005 R E S U L T S Elastic constants [GPa]: [[2727.76429 806.97455 806.97455 0.00003 0.00009 -0. ] [ 806.97455 2727.7638 806.97449 0.00029 -0.00031 -0.00003] [ 806.97455 806.97449 2727.76415 -0.00002 0.0003 0.00002] [ 0.00003 0.00029 -0.00002 678.80421 -0.00025 0.00013] [ 0.00009 -0.00031 0.0003 -0.00025 678.80367 -0.00002] [ -0. -0.00003 0.00002 0.00013 -0.00002 678.80348]] 95 %% Error estimate [GPa]: [[0.00185 0.00077 0.0005 0.00061 0.00066 0.0008 ] [0.00077 0.00133 0.00183 0.00218 0.00224 0.00292] [0.0005 0.00183 0.00175 0.00043 0.00045 0.0007 ] [0.00061 0.00218 0.00043 0.00322 0.00067 0.00066] [0.00066 0.00224 0.00045 0.00067 0.00268 0.00023] [0.0008 0.00292 0.0007 0.00066 0.00023 0.00248]] Maximum deviation from material symmetry [GPa] = 0.00073 Bulk modulus [GPa] = 1447.23771 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [2727.7642873743243, 806.9745549955957, 678.8042131030294] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.38013 Isotropic bulk modulus [GPa] = 1447.23771 Isotropic shear modulus [GPa] = 779.87764