Model name? Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 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': 6.848000000000001e-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_731771351835_000-1711748411-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 = [[6.848, 0, 0], [0, 6.848, 0], [0, 0, 6.848]] ========================================= 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]: [[ 1.10301 0.52586 0.52586 -0. 0. 0. ] [ 0.52586 1.10301 0.52586 0. -0. 0. ] [ 0.52586 0.52586 1.10301 0. -0. 0. ] [-0. 0. 0. 0.42985 0. 0. ] [ 0. -0. -0. 0. 0.42973 0. ] [ 0. 0. 0. 0. 0. 0.42973]] 95%% Error estimate [ASE units]: [[0.00001 0. 0. 0. 0. 0. ] [0. 0.00001 0.00001 0. 0. 0. ] [0. 0.00001 0.00001 0. 0. 0. ] [0. 0. 0. 0.00005 0. 0. ] [0. 0. 0. 0. 0.00007 0. ] [0. 0. 0. 0. 0. 0.00007]] Maximum deviation from material symmetry [ASE units]: 0.000118 R E S U L T S Elastic constants [GPa]: [[176.7222 84.25134 84.2515 -0.00001 0. 0.00034] [ 84.25134 176.72221 84.25151 0.00001 -0.00002 0.00001] [ 84.2515 84.25151 176.7222 0.00002 -0.00004 0.00024] [ -0.00001 0.00001 0.00002 68.86968 0.00001 0.00002] [ 0. -0.00002 -0.00004 0.00001 68.85082 0.00005] [ 0.00034 0.00001 0.00024 0.00002 0.00005 68.85085]] 95 %% Error estimate [GPa]: [[0.00085 0.00048 0.00079 0.00012 0.00012 0.00038] [0.00048 0.00091 0.00088 0.00007 0.00016 0.00004] [0.00079 0.00088 0.00092 0.00006 0.00007 0.00016] [0.00012 0.00007 0.00006 0.00785 0.00009 0.00008] [0.00012 0.00016 0.00007 0.00009 0.01087 0.0001 ] [0.00038 0.00004 0.00016 0.00008 0.0001 0.01082]] Maximum deviation from material symmetry [GPa] = 0.01886 Bulk modulus [GPa] = 115.07503 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [176.72220488051735, 84.25133625122533, 68.86967690839217] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.43630 Isotropic bulk modulus [GPa] = 115.07503 Isotropic shear modulus [GPa] = 58.71635