Model name? EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 Stoichiometric species (literal list of strings)? ['Al', 'Pt'] 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': 6.3876e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_067864423237_002-and-MO_115316750986_001-1711747955-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.3876, 0, 0], [0, 6.3876, 0], [0, 0, 6.3876]] ========================================= 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. 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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 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. 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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]: [[ 0.92796 0.53869 0.53869 0. -0. 0. ] [ 0.53869 0.92796 0.53869 0. -0. 0. ] [ 0.53869 0.53869 0.92796 -0. 0. 0. ] [ 0. 0. -0. 0.20637 0. 0. ] [-0. -0. 0. 0. 0.20637 -0. ] [ 0. 0. 0. 0. -0. 0.20637]] 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]: 0.000000 R E S U L T S Elastic constants [GPa]: [[148.67555 86.30835 86.30835 0.00006 -0.00001 0. ] [ 86.30835 148.67555 86.30836 0.00005 -0. 0. ] [ 86.30835 86.30836 148.67553 -0.00001 0. 0.00003] [ 0.00006 0.00005 -0.00001 33.0638 0. 0.00001] [ -0.00001 -0. 0. 0. 33.06378 -0.00005] [ 0. 0. 0.00003 0.00001 -0.00005 33.06378]] 95 %% Error estimate [GPa]: [[0.00003 0.00046 0.00037 0.00007 0.0001 0.00006] [0.00046 0.00023 0.00045 0.00029 0.00005 0.00036] [0.00037 0.00045 0.0003 0.00035 0.00005 0.00037] [0.00007 0.00029 0.00035 0.00003 0.00005 0.00029] [0.0001 0.00005 0.00005 0.00005 0.00008 0.00005] [0.00006 0.00036 0.00037 0.00029 0.00005 0.00003]] Maximum deviation from material symmetry [GPa] = 0.00006 Bulk modulus [GPa] = 107.09742 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [148.67555445292643, 86.30834864967979, 33.06380409549027] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.06413 Isotropic bulk modulus [GPa] = 107.09742 Isotropic shear modulus [GPa] = 32.29848