Property predictor

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Property Predictor for Carbon

Choose POSCAR:

Content of uploaded POSCAR:

  
                    

                
                    
Calculated lattice stability (eV/atom): 
  
                    
  
                      
  
                    
       

                    
Calculated shear modulus (GPa): 
  
                    
  
                      
  
                    
 

                    
Calculated bulk modulus (GPa): 
  
                    
  
                      
  
                    
 

                    
Calculated ideal strength (GPa): 
  
                    
  
                      
  
                    
 

             



            

          

        

      

    

  



  

    

      
 References: 

    


   

        
 
             
               Z. C. Pan, Z. R. Liu, T. F. Xu, D. Legut, and R. F. Zhang*. VASPMATE: an integrated user-interface program for high-throughput first principles calculation through VASP code, Computational Materials Science 233, 112707 (2024).
            
        

   


   

        
 
             
                Z. Y. Zheng, T. F. Xu, D. Legut, and R. F. Zhang*. High-throughput informed machine learning models for ultrastrong B-N solids, Computational Materials Science 215, 111789 (2022).