If you have any problems during your use, please contact the developer at changchun_he@foxmail.com
If this tool is useful to your work, we will be appreciated if you cite the below article.
  1. Atom Classification Model for Total Energy Evaluation of Two-Dimensional Multicomponent Materials. J. Phys. Chem. A 2020, 124, 22, 4506–4511
  2. Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR). Computational Materials Science, 2021, 193, 110386

A. Symmetry

A1. Space Group (for crystal)

  

A2. Primitive Cell

  

A3. K-Path for Band Structures Calculation

A4. Permutation Table

  

structure type:   

A5. Identity atoms

  

structure type:   

A6. Check atomic distances

structure type:   

B. Supcell

B1. Specific Volume Supercell Generator

(A primitive cell should be provided)
   dimension:   

B2. Slab Model

           
# Vacuum: The unit is angstrom
# Layer: Number of equivalent layers of the slab, input 5 just generate a poscar with 5 equivalent layers, input 1,5 generate 5 poscars form 1 to 5.

B3. Extend cell by matrix P





# Enter the matrix P, PH_pri=H_new


C. Configuration generator

C1. Specific Cell Point Defect Configurations Generator

(If you want to directly remove element, element inserted should be Vac)
(If you want to generate all concentrations configurations, # of element number should be blank)
  
     
hint: below format is supported
  1. element inserted: B,N element removed: C # of inserted element:3,2
  2. element inserted: N element removed: B,C # of inserted element:3
  3. element inserted: B element removed: all # of inserted element:2
  4. element inserted: B element removed: all # of inserted element:
    5. (if this leaves blank, all concentrations will be genrated)

C1. Specific Index Point Defect Configurations Generator

(If you want to directly remove element, element inserted should be Vac)
(If you want to generate all concentrations configurations, # of element number should be blank)
  
     
hint: below format is supported
  1. element inserted: B,N element removed: 1-5 # of inserted element:3,2

C2. Molecule Point Defect Configurations Generator

(If you want to directly remove element, # of inserted element should be Vac)
(If you want to generate all concentrations configurations, # of element number should be blank)
  
     
hint: below format is supported
  1. element inserted: B,N element removed: C # of inserted element:3,2
  2. element inserted: N element removed: B,C # of inserted element:3
  3. element inserted: B element removed: all # of inserted element:2

C3. Tetrahedral Interstitial Point Defect Configurations Generator

     
hint: below format is supported
  1. element inserted: H; minimum distance: 2

C4. Magnetic Configurations Generator

     
only AFM? :    identical atoms have identitical spin number? :   
  
hint: below format is supported
  1. Magnetic atom: Fe; Spin number: 3

D. additional functions

D1. Specific Volume Point Defect Configurations Generator

(A primitive cell should be provided)
(If you want to directly remove element, # of inserted element should be Vac)
(If you want to generate all concentrations configurations, # of element number should be blank)
     
  
dimension:      

D2. Get identity atoms for multiple POSCARs

Only zip file is supported
structure type:   

D3. XYZ format to VASP format

XYZ files to vasp files, only zip file is supported.


D4. get CE correlation functions of structures (POSCAR format)

only zip file is supported.