Model name? Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.763e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-SM_699257350704_001-1711748408-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.763, 0, 0], [0, 6.763, 0], [0, 0, 6.763]] ========================================= 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. 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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]: [[ 1.32688 0.82138 0.82138 0. 0. 0. ] [ 0.82138 1.32688 0.82138 -0. -0. 0. ] [ 0.82138 0.82138 1.32688 -0. 0. -0. ] [ 0. -0. -0. 0.40896 0. -0. ] [ 0. -0. 0. 0. 0.40896 0. ] [ 0. 0. -0. -0. 0. 0.40896]] 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]: 0.000001 R E S U L T S Elastic constants [GPa]: [[212.58922 131.59887 131.59884 0.00004 0.00004 0.00001] [131.59887 212.58924 131.5988 -0.00016 -0.00004 0.00002] [131.59884 131.5988 212.58924 -0.00004 0.00007 -0.00005] [ 0.00004 -0.00016 -0.00004 65.52275 0.00005 -0. ] [ 0.00004 -0.00004 0.00007 0.00005 65.52274 0.00011] [ 0.00001 0.00002 -0.00005 -0. 0.00011 65.52276]] 95 %% Error estimate [GPa]: [[0.00031 0.0008 0.00067 0.00021 0.00017 0.00009] [0.0008 0.00029 0.00058 0.00019 0.00013 0.00008] [0.00067 0.00058 0.00028 0.00007 0.00013 0.00015] [0.00021 0.00019 0.00007 0.00028 0.0001 0.0001 ] [0.00017 0.00013 0.00013 0.0001 0.0001 0.00021] [0.00009 0.00008 0.00015 0.0001 0.00021 0.00017]] Maximum deviation from material symmetry [GPa] = 0.00016 Bulk modulus [GPa] = 158.59564 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [212.5892194765613, 131.5988728886934, 65.52275013265665] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.52714 Isotropic bulk modulus [GPa] = 158.59564 Isotropic shear modulus [GPa] = 54.05012