Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Fe', 'Ni'] Prototype label? A2B_cF24_227_c_b 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': 6.8092e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_100043649315_002-and-MO_959249795837_003-1711748526-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.8092, 0, 0], [0, 6.8092, 0], [0, 0, 6.8092]] ========================================= 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]: [[ 8.26073 4.36874 4.36874 0. 0. -0. ] [ 4.36874 8.26073 4.36874 0. 0. 0. ] [ 4.36874 4.36874 8.26073 -0.00001 -0. -0. ] [ 0. 0. -0.00001 3.76445 -0. 0. ] [ 0. 0. -0. -0. 3.76445 -0. ] [-0. 0. -0. 0. -0. 3.76444]] 95%% Error estimate [ASE units]: [[0.00007 0.0002 0.0002 0.00001 0.00002 0. ] [0.0002 0.00007 0.00019 0.00004 0. 0.00001] [0.0002 0.00019 0.00007 0.00001 0. 0.00004] [0.00001 0.00004 0.00001 0.00002 0.00004 0.00003] [0.00002 0. 0. 0.00004 0.00001 0.00001] [0. 0.00001 0.00004 0.00003 0.00001 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000011 R E S U L T S Elastic constants [GPa]: [[1323.51433 699.94924 699.94922 0.0002 0.00032 -0.00005] [ 699.94924 1323.51434 699.94925 0.00002 0.00001 0.00029] [ 699.94922 699.94925 1323.51431 -0.00143 -0.00038 -0.00004] [ 0.0002 0.00002 -0.00143 603.13083 -0.00001 0.00044] [ 0.00032 0.00001 -0.00038 -0.00001 603.1316 -0.00011] [ -0.00005 0.00029 -0.00004 0.00044 -0.00011 603.12913]] 95 %% Error estimate [GPa]: [[0.01064 0.03214 0.03237 0.00173 0.00261 0.00048] [0.03214 0.01087 0.03119 0.00578 0.00043 0.001 ] [0.03237 0.03119 0.01058 0.00187 0.00069 0.00563] [0.00173 0.00578 0.00187 0.00253 0.00595 0.00439] [0.00261 0.00043 0.00069 0.00595 0.00183 0.00207] [0.00048 0.001 0.00563 0.00439 0.00207 0.00416]] Maximum deviation from material symmetry [GPa] = 0.00170 Bulk modulus [GPa] = 907.80427 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [1323.5143349814323, 699.9492410632434, 603.1308326928666] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.72280 Isotropic bulk modulus [GPa] = 907.80427 Isotropic shear modulus [GPa] = 463.22021