Model name? Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 Stoichiometric species (literal list of strings)? ['Cr', 'Ni'] 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': 6.7989e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_030903509663_002-and-SM_786004631953_001-1711748447-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7989, 0, 0], [0, 6.7989, 0], [0, 0, 6.7989]] ========================================= 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]: [[ 1.28288 0.66612 0.66612 0. 0. 0. ] [ 0.66612 1.28288 0.66612 -0. 0. -0. ] [ 0.66612 0.66612 1.28288 -0. -0. 0. ] [ 0. -0. -0. 0.65312 -0. -0. ] [ 0. 0. -0. -0. 0.65312 0. ] [ 0. -0. 0. -0. 0. 0.65312]] 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]: [[205.54005 106.72413 106.72416 0.00002 0.00001 0.00001] [106.72413 205.54003 106.72415 -0.00002 0.00006 -0.00001] [106.72416 106.72415 205.54005 -0.0001 -0. 0.00004] [ 0.00002 -0.00002 -0.0001 104.6411 -0. -0.00002] [ 0.00001 0.00006 -0. -0. 104.6411 0. ] [ 0.00001 -0.00001 0.00004 -0.00002 0. 104.6411 ]] 95 %% Error estimate [GPa]: [[0.00039 0.00012 0.00019 0.00004 0.00003 0.00004] [0.00012 0.00044 0.00019 0.0001 0.00008 0.00006] [0.00019 0.00019 0.0004 0.00014 0.00012 0.00015] [0.00004 0.0001 0.00014 0.00018 0.00002 0.00004] [0.00003 0.00008 0.00012 0.00002 0.00015 0.00003] [0.00004 0.00006 0.00015 0.00004 0.00003 0.00019]] Maximum deviation from material symmetry [GPa] = 0.00010 Bulk modulus [GPa] = 139.66278 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [205.54005050246877, 106.72413373711157, 104.64109718329382] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.82205 Isotropic bulk modulus [GPa] = 139.66278 Isotropic shear modulus [GPa] = 77.50685