Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'Sm'] 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': 7.5819e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_023994157393_002-and-MO_959249795837_003-1711748331-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Sm'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.5819, 0, 0], [0, 7.5819, 0], [0, 0, 7.5819]] ========================================= 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 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 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 0 steps. 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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 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. 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]: [[ 6.93205 3.54896 3.54894 0.00004 -0. -0.00001] [ 3.54896 6.93205 3.54896 -0.00001 0.00002 -0.00003] [ 3.54894 3.54896 6.93205 0.00001 0. -0. ] [ 0.00004 -0.00001 0.00001 1.9993 0. -0. ] [-0. 0.00002 0. 0. 1.99926 0. ] [-0.00001 -0.00003 -0. -0. 0. 1.99924]] 95%% Error estimate [ASE units]: [[0.0002 0.00002 0.00004 0.00005 0.00001 0.00002] [0.00002 0.0002 0.00002 0.00001 0.00002 0.00004] [0.00004 0.00002 0.0002 0.00003 0.00006 0.00001] [0.00005 0.00001 0.00003 0.00008 0.00001 0.00001] [0.00001 0.00002 0.00006 0.00001 0.00003 0. ] [0.00002 0.00004 0.00001 0.00001 0. 0.00005]] Maximum deviation from material symmetry [ASE units]: 0.000057 R E S U L T S Elastic constants [GPa]: [[1110.63733 568.60603 568.60302 0.00691 -0.00008 -0.00134] [ 568.60603 1110.63733 568.60623 -0.00133 0.00292 -0.00552] [ 568.60302 568.60623 1110.63733 0.00162 0.00029 -0.00018] [ 0.00691 -0.00133 0.00162 320.32346 0.00007 -0.00001] [ -0.00008 0.00292 0.00029 0.00007 320.31727 0.00005] [ -0.00134 -0.00552 -0.00018 -0.00001 0.00005 320.31432]] 95 %% Error estimate [GPa]: [[0.03256 0.0036 0.00665 0.00733 0.00146 0.00383] [0.0036 0.03232 0.00343 0.00232 0.00309 0.00579] [0.00665 0.00343 0.03254 0.00558 0.00916 0.00123] [0.00733 0.00232 0.00558 0.01292 0.00116 0.00151] [0.00146 0.00309 0.00916 0.00116 0.00551 0.00071] [0.00383 0.00579 0.00123 0.00151 0.00071 0.00856]] Maximum deviation from material symmetry [GPa] = 0.00914 Bulk modulus [GPa] = 749.28251 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [1110.6373299519032, 568.6060280190568, 320.3234557791786] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.18309 Isotropic bulk modulus [GPa] = 749.28251 Isotropic shear modulus [GPa] = 299.60368