Model name? Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 Stoichiometric species (literal list of strings)? ['N', 'U'] 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': 5.2047e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_092734621094_002-and-SM_474015477315_000-1711748150-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'U'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.2047, 0, 0], [0, 5.2047, 0], [0, 0, 5.2047]] ========================================= 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. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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]: [[ 5.33789 1.25081 1.25081 0. -0.00001 -0. ] [ 1.25081 5.33789 1.25081 0. 0. 0.00001] [ 1.25081 1.25081 5.33789 -0. -0. 0. ] [ 0. 0. -0. 1.82047 -0. -0. ] [-0.00001 0. -0. -0. 1.82048 0. ] [-0. 0.00001 0. -0. 0. 1.82047]] 95%% Error estimate [ASE units]: [[0.00003 0.0001 0.0001 0.00001 0.0001 0.00001] [0.0001 0.00003 0.0001 0.00002 0.00001 0.00001] [0.0001 0.0001 0.00003 0. 0.00007 0.00001] [0.00001 0.00002 0. 0.00001 0. 0. ] [0.0001 0.00001 0.00007 0. 0.00003 0. ] [0.00001 0.00001 0.00001 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000008 R E S U L T S Elastic constants [GPa]: [[855.22396 200.40129 200.4012 0.00017 -0.00128 -0.00004] [200.40129 855.22396 200.40122 0.00001 0.00004 0.00098] [200.4012 200.40122 855.22397 -0.00024 -0.00004 0.00027] [ 0.00017 0.00001 -0.00024 291.67222 -0.00002 -0.00001] [ -0.00128 0.00004 -0.00004 -0.00002 291.67236 0.00004] [ -0.00004 0.00098 0.00027 -0.00001 0.00004 291.67186]] 95 %% Error estimate [GPa]: [[0.00558 0.01575 0.01535 0.00094 0.01536 0.00149] [0.01575 0.0056 0.01553 0.00294 0.00219 0.00098] [0.01535 0.01553 0.00557 0.00042 0.01076 0.00188] [0.00094 0.00294 0.00042 0.00089 0.00041 0.00012] [0.01536 0.00219 0.01076 0.00041 0.00425 0.00018] [0.00149 0.00098 0.00188 0.00012 0.00018 0.00319]] Maximum deviation from material symmetry [GPa] = 0.00128 Bulk modulus [GPa] = 418.67548 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [855.2239559525785, 200.40128801206276, 291.67222457303143] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.12662 Isotropic bulk modulus [GPa] = 418.67548 Isotropic shear modulus [GPa] = 305.47416