Model name? Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 Stoichiometric species (literal list of strings)? ['C', 'Si'] Prototype label? A2B_cP12_205_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': 5.096700000000001e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.40469709], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-MO_751442731010_000-1711748933-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.40469709 0.40469709 0.40469709] [0. 0. 0. ]] spacegroup = 205 cell = [[5.0967, 0, 0], [0, 5.0967, 0], [0, 0, 5.0967]] ========================================= 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 1 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. 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Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. 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Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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 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 4 steps. 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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 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 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 1 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 3 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]: [[10.87897 0.91226 0.91226 0. -0. -0. ] [ 0.91226 10.87897 0.91226 0. -0. -0. ] [ 0.91226 0.91226 10.87897 -0. 0.00001 0. ] [ 0. 0. -0. 0.23789 0. 0. ] [-0. -0. 0.00001 0. 0.2379 -0. ] [-0. -0. 0. 0. -0. 0.23789]] 95%% Error estimate [ASE units]: [[0. 0.00007 0.00007 0.00001 0. 0. ] [0.00007 0.00001 0.00008 0. 0.00001 0.00001] [0.00007 0.00008 0. 0. 0.00001 0. ] [0.00001 0. 0. 0.00001 0. 0. ] [0. 0.00001 0.00001 0. 0.00001 0. ] [0. 0.00001 0. 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000006 R E S U L T S Elastic constants [GPa]: [[1743.00368 146.15964 146.15945 0.00002 -0.00004 -0.00001] [ 146.15964 1743.00378 146.15979 0.00011 -0.00004 -0.00008] [ 146.15945 146.15979 1743.00383 -0.00016 0.00093 0.00004] [ 0.00002 0.00011 -0.00016 38.11463 0. 0.00005] [ -0.00004 -0.00004 0.00093 0. 38.11508 -0.00035] [ -0.00001 -0.00008 0.00004 0.00005 -0.00035 38.1146 ]] 95 %% Error estimate [GPa]: [[0.00039 0.01194 0.01163 0.00083 0.00007 0.00067] [0.01194 0.00115 0.01259 0.00049 0.00164 0.00087] [0.01163 0.01259 0.00064 0.00042 0.00088 0.00003] [0.00083 0.00049 0.00042 0.00107 0.00019 0.00001] [0.00007 0.00164 0.00088 0.00019 0.00144 0.00035] [0.00067 0.00087 0.00003 0.00001 0.00035 0.00098]] Maximum deviation from material symmetry [GPa] = 0.00093 Bulk modulus [GPa] = 678.44101 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [1743.0036817097107, 146.15964057217982, 38.11462600453798] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 3.33238 Isotropic bulk modulus [GPa] = 678.44101 Isotropic shear modulus [GPa] = 128.69124