Model name? Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000 Stoichiometric species (literal list of strings)? ['H', 'Mg'] 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': 4.7839e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_125038213496_002-and-SM_899925688973_000-1711748000-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Mg'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.7839, 0, 0], [0, 4.7839, 0], [0, 0, 4.7839]] ========================================= 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. 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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. Minimization converged after 0 steps. Minimization converged after 0 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]: [[ 0.09363 0.05577 0.05577 0. 0. 0. ] [ 0.05577 0.09363 0.05577 0. -0. 0. ] [ 0.05577 0.05577 0.09363 0. -0. -0. ] [ 0. 0. 0. 0.00827 -0. 0. ] [ 0. -0. -0. -0. 0.00827 0. ] [ 0. 0. -0. 0. 0. 0.00827]] 95%% Error estimate [ASE units]: [[0. 0.00002 0.00002 0. 0. 0. ] [0.00002 0. 0.00002 0. 0. 0. ] [0.00002 0.00002 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[15.00111 8.93532 8.93533 0.00002 0. 0.00006] [ 8.93532 15.00092 8.93532 0.00001 -0.00008 0. ] [ 8.93533 8.93532 15.00078 0.00014 -0.00002 -0.00005] [ 0.00002 0.00001 0.00014 1.32537 -0.00001 0.00002] [ 0. -0.00008 -0.00002 -0.00001 1.32525 0.00002] [ 0.00006 0. -0.00005 0.00002 0.00002 1.32529]] 95 %% Error estimate [GPa]: [[0.00046 0.00287 0.0029 0.00059 0.00069 0.00079] [0.00287 0.00028 0.00288 0.00016 0.00074 0.00003] [0.0029 0.00288 0.00013 0.00039 0.00114 0.00073] [0.00059 0.00016 0.00039 0.00056 0.00006 0.00051] [0.00069 0.00074 0.00114 0.00006 0.00048 0.00065] [0.00079 0.00003 0.00073 0.00051 0.00065 0.00048]] Maximum deviation from material symmetry [GPa] = 0.00033 Bulk modulus [GPa] = 10.95719 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [15.001108229455722, 8.93532421081811, 1.3253736586401847] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.90686 Isotropic bulk modulus [GPa] = 10.95719 Isotropic shear modulus [GPa] = 1.84556