Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'O'] 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': 4.4769e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_415879958980_002-and-MO_959249795837_003-1711747906-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.4769, 0, 0], [0, 4.4769, 0], [0, 0, 4.4769]] ========================================= 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. 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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]: [[63.25757 1.56218 1.56218 0. 0.00002 0. ] [ 1.56218 63.25758 1.56218 0. 0.00002 -0.00002] [ 1.56218 1.56218 63.25761 -0. 0. 0.00011] [ 0. 0. -0. 1.19518 -0.00002 0. ] [ 0.00002 0.00002 0. -0.00002 1.19518 -0. ] [ 0. -0.00002 0.00011 0. -0. 1.19518]] 95%% Error estimate [ASE units]: [[0.00027 0.00021 0.00021 0.00001 0.00002 0.00016] [0.00021 0.00026 0.0002 0.00006 0.0001 0.00003] [0.00021 0.0002 0.00022 0.00015 0.00001 0.0001 ] [0.00001 0.00006 0.00015 0.00004 0.00002 0.00001] [0.00002 0.0001 0.00001 0.00002 0.00003 0. ] [0.00016 0.00003 0.0001 0.00001 0. 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000105 R E S U L T S Elastic constants [GPa]: [[10134.97962 250.28838 250.28855 0.00063 0.00367 0.0003 ] [ 250.28838 10134.98141 250.28853 0.00048 0.00349 -0.00376] [ 250.28855 250.28853 10134.98703 -0.00054 0.00001 0.01683] [ 0.00063 0.00048 -0.00054 191.48883 -0.00285 0.00033] [ 0.00367 0.00349 0.00001 -0.00285 191.48932 -0.00036] [ 0.0003 -0.00376 0.01683 0.00033 -0.00036 191.48922]] 95 %% Error estimate [GPa]: [[0.04267 0.03369 0.03286 0.00136 0.00377 0.02537] [0.03369 0.04096 0.03246 0.01026 0.01549 0.00428] [0.03286 0.03246 0.03527 0.02434 0.0018 0.01592] [0.00136 0.01026 0.02434 0.00566 0.00299 0.00087] [0.00377 0.01549 0.0018 0.00299 0.00541 0.00035] [0.02537 0.00428 0.01592 0.00087 0.00035 0.00649]] Maximum deviation from material symmetry [GPa] = 0.01683 Bulk modulus [GPa] = 3545.18655 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [10134.979615023778, 250.28837986275119, 191.488828964288] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 3.56103 Isotropic bulk modulus [GPa] = 3545.18655 Isotropic shear modulus [GPa] = 702.84533