Model name? SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 Stoichiometric species (literal list of strings)? ['Mo', 'Ni'] Prototype label? AB4_tI10_87_a_h 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': 5.76e-10, 'parameter-names.source-value': ['c/a', 'x2', 'y2'], 'parameter-values.source-value': [0.61793403, 0.40310783, 0.7999121], 'library-prototype-label.source-value': 'AB4_tI10_87_a_h-001', 'short-name.source-value': ['Ni4Mo'], 'meta.uuid': 'TE_141865518829_002-and-MO_468686727341_000-1715205762-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.40310783 0.7999121 0. ]] spacegroup = 87 cell = [[5.76, 0, 0], [0, 5.76, 0], [0, 0, 3.5593]] ========================================= 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 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 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 2 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 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 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]: [[ 2.03755 1.02446 1.11567 -0. 0. -0.13629] [ 1.02446 2.03755 1.11566 0. 0. 0.13637] [ 1.11567 1.11566 1.76606 -0. -0. -0. ] [-0. 0. -0. 0.78936 0. 0. ] [ 0. 0. -0. 0. 0.78937 -0. ] [-0.13629 0.13637 -0. 0. -0. 0.69758]] 95%% Error estimate [ASE units]: [[0.00027 0.00028 0.00067 0. 0. 0.00041] [0.00028 0.00027 0.00067 0. 0. 0.00035] [0.00067 0.00067 0.00047 0. 0. 0. ] [0. 0. 0. 0.00005 0. 0. ] [0. 0. 0. 0. 0.00002 0. ] [0.00041 0.00035 0. 0. 0. 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000081 R E S U L T S Elastic constants [GPa]: [[326.45156 164.13713 178.74935 -0.00001 0. -21.83604] [164.13713 326.45152 178.74916 0.00001 0.00001 21.84902] [178.74935 178.74916 282.95362 -0.00001 -0.00006 -0. ] [ -0.00001 0.00001 -0.00001 126.46932 0.00002 0.00001] [ 0. 0.00001 -0.00006 0.00002 126.47121 -0. ] [-21.83604 21.84902 -0. 0.00001 -0. 111.76487]] 95 %% Error estimate [GPa]: [[0.04394 0.04423 0.10686 0.00005 0.00002 0.06496] [0.04423 0.04391 0.10663 0.00003 0.00025 0.05636] [0.10686 0.10663 0.07562 0.00013 0.00009 0.00015] [0.00005 0.00003 0.00013 0.00827 0.00003 0.00001] [0.00002 0.00025 0.00009 0.00003 0.00335 0.00008] [0.06496 0.05636 0.00015 0.00001 0.00008 0.00579]] Maximum deviation from material symmetry [GPa] = 0.01298 Bulk modulus [GPa] = 219.36015 Unique elastic constants for space group 87 [GPa] ['c11', 'c12', 'c13', 'c16', 'c33', 'c44', 'c66'] [326.4515575441249, 164.13713059910373, 178.74935097741093, -21.836039550667444, 282.95361691622384, 126.46932466807567, 111.76487112498695] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.77093 Isotropic bulk modulus [GPa] = 219.77581 Isotropic shear modulus [GPa] = 95.17258