Model name? SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 Stoichiometric species (literal list of strings)? ['Mo', 'S'] Prototype label? A2B3_mP10_11_2e_3e 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': 5.543400000000001e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'], 'parameter-values.source-value': [0.60320381, 1.5286467, 78.795, 0.30775675, 0.9868292, 0.12920345, 0.32873815, 0.57376908, 0.21177425, 0.96497227, 0.85209298, 0.72934211, 0.50268422], 'meta.uuid': 'TE_799785256328_002-and-MO_201919462778_001-1711124182-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'S', 'S', 'S'] representative atom coordinates = [[0.69224325 0.25 0.0131708 ] [0.87079655 0.25 0.67126185] [0.42623092 0.25 0.78822575] [0.03502773 0.25 0.14790702] [0.27065789 0.25 0.49731578]] spacegroup = 11 cell = [[5.5434, 0, 0], [0, 3.3438, 0], [1.6466478663919, 0, 8.3123722254304]] ========================================= 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 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. 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Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. 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]: [[ 1.02 0.64274 0.79071 -0. -0.10877 -0. ] [ 0.64274 1.89531 0.45241 0. 0.0566 -0. ] [ 0.79071 0.45241 1.93068 0. -0.03137 0. ] [-0. 0. 0. 0.5614 -0. -0.11805] [-0.10877 0.0566 -0.03137 -0. 0.48596 -0. ] [-0. -0. 0. -0.11805 -0. 0.51877]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0.00001 0. 0.00001] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000003 R E S U L T S Elastic constants [GPa]: [[163.42278 102.97757 126.68517 -0.00016 -17.42727 -0.00021] [102.97757 303.6618 72.4839 0.00002 9.06901 -0.00001] [126.68517 72.4839 309.32869 0.0005 -5.02532 0.00005] [ -0.00016 0.00002 0.0005 89.94669 -0.0001 -18.91311] [-17.42727 9.06901 -5.02532 -0.0001 77.85996 -0.00001] [ -0.00021 -0.00001 0.00005 -18.91311 -0.00001 83.11677]] 95 %% Error estimate [GPa]: [[0.00042 0.00025 0.00065 0.00015 0.00019 0.00023] [0.00025 0.00003 0.00072 0.00012 0.00025 0.00053] [0.00065 0.00072 0.0005 0.00106 0.00041 0.00185] [0.00015 0.00012 0.00106 0.00004 0.00011 0.00003] [0.00019 0.00025 0.00041 0.00011 0.00016 0.00019] [0.00023 0.00053 0.00185 0.00003 0.00019 0.00007]] Maximum deviation from material symmetry [GPa] = 0.00050 Bulk modulus [GPa] = 142.56446 Unique elastic constants for space group 11 [GPa] ['c11', 'c12', 'c13', 'c15', 'c22', 'c23', 'c25', 'c33', 'c35', 'c44', 'c46', 'c55', 'c66'] [163.42277844570773, 102.97756547903991, 126.68517046123057, -17.427272617444494, 303.66179748478424, 72.48389907562668, 9.069009318725247, 309.32868946375913, -5.025317769027036, 89.94669118028868, -18.9131050206795, 77.85996449299186, 83.11676694847625] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.00576 Isotropic bulk modulus [GPa] = 150.86280 Isotropic shear modulus [GPa] = 75.11993