Model name? Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 Stoichiometric species (literal list of strings)? ['Ca', 'Si'] 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': 7.0783e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_212067183615_002-and-SM_714124634215_000-1711747979-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[7.0783, 0, 0], [0, 7.0783, 0], [0, 0, 7.0783]] ========================================= 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]: [[ 1.52042 1.18024 1.18024 0. -0. -0. ] [ 1.18024 1.52042 1.18024 0. -0. -0. ] [ 1.18024 1.18024 1.52042 -0. -0. -0. ] [ 0. 0. -0. 0.13844 0. -0. ] [-0. -0. -0. 0. 0.13844 -0. ] [-0. -0. -0. -0. -0. 0.13844]] 95%% Error estimate [ASE units]: [[0. 0.00001 0.00001 0. 0. 0. ] [0.00001 0. 0. 0. 0.00001 0.00001] [0.00001 0. 0. 0.00001 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[243.59797 189.09571 189.0957 0.00012 -0.00009 -0.00001] [189.09571 243.5981 189.09573 0.00008 -0. -0.00005] [189.0957 189.09573 243.59796 -0.00001 -0.00014 -0.00005] [ 0.00012 0.00008 -0.00001 22.18053 0.00002 -0.00001] [ -0.00009 -0. -0.00014 0.00002 22.18052 -0. ] [ -0.00001 -0.00005 -0.00005 -0.00001 -0. 22.18053]] 95 %% Error estimate [GPa]: [[0.00052 0.0014 0.00164 0.00044 0.00059 0.00032] [0.0014 0.00012 0.00063 0.00049 0.00197 0.00141] [0.00164 0.00063 0.00064 0.00081 0.00014 0.00005] [0.00044 0.00049 0.00081 0.0004 0.00014 0.00031] [0.00059 0.00197 0.00014 0.00014 0.00044 0.00028] [0.00032 0.00141 0.00005 0.00031 0.00028 0.00042]] Maximum deviation from material symmetry [GPa] = 0.00014 Bulk modulus [GPa] = 207.26315 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [243.59796861996526, 189.0957138792085, 22.180525964790462] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.22553 Isotropic bulk modulus [GPa] = 207.26315 Isotropic shear modulus [GPa] = 24.08447