1. CrySPY>
  2. Data format>
  3. Common data
  • Table of contents

Common data

Table of contents

  • Initial and optimized structure data
    • Result data
      CrySPY
      • Home
      • Version information
        • Version 1.4.0
        • Version 1.3.0
        • Version 1.2.5
        • Version 1.2.4
        • Version 1.2.3
        • Version 1.2.2
        • Version 1.2.1
        • Version 1.2.0
        • Version 1.1.1
        • Version 1.1.0
        • Version 1.0.0
        • Version 0.10.3 or earlier
      • Installation
        • System requirements
          • Python
          • Structure optimizer
          • find_wy (optional)
        • CrySPY
          • CrySPY 1.3.0 or later
          • CrySPY 1.0.0 -- 1.2.5
          • CrySPY 0.10.3 or earlier
        • CrySPY utility (optional)
      • Tutorial
        • Random Search (RS)
          • ASE on your local PC
          • soiap on your local PC
          • VASP
          • QE
          • OpenMX
          • LAMMPS
          • Check cryspy.in
          • Script to run
          • Firsrt run
          • Submit job
          • Check results
          • Append structures
          • Analysis and visualization
        • Evolutionary Algorithm (EA)
          • ASE on your local PC
          • Create next generation
          • Check results
          • Analysis and visualization
        • Variable-composition evolutionary algorithm (EA-vc)
          • ASE on your local PC (Cu-Ag-Au)
          • ASE-CHGNet（Cu-Au）
          • Create next generation
          • Check results
          • Analysis and visualization
        • Bayesian Optimization (BO)
        • LAQA
        • Molecular crystal structure prediction
        • Random structure generation with MPI
        • Interactive mode (Jupyter Notebook)
      • Interface
      • Search algorithms
        • Random search (RS)
        • Evolutionary algorithm (EA)
          • Crossover
          • Permutation
          • Strain
          • Tournament selection
          • Roulette selection
        • Variable-composition evolutionary algorithm (EA-vc)
          • Crossover (vc)
          • Addition
          • Elimination
          • Substitution
        • Bayesian optimizaion (BO)
        • LAQA
      • Structure generation
        • struc_mode = crystal
        • struc_mode = mol
        • struc_mode = mol_bs
      • Features
        • Logging
        • Backup
        • Clean
        • Restriction on interatomic distances
        • CrySPY_ID in job files
        • Structure generation with MPI parallelization
        • Enthalpy
        • As library
        • Interactive mode
      • Input file
        • File format
        • [basic] section
        • [structure] section
        • [VASP] section
        • [QE] section
        • [OMX] section
        • [soaip] section
        • [LAMMPS] section
        • [ASE] section
        • [EA] section
        • [BO] section
        • [LAQA] section
        • [option] section
        • Kpoint
      • Data format
        • Common data
          • Initial and optimized structure data
          • Result data
        • Random Search (RS)
        • Evolutionary algorithm (EA)
        • Bayesian Optimization (BO)
        • LAQA
        • Optional data
          • Energy step data
          • Structure step data
          • Force step data
          • Stress step data
      • CrySPY utility
        • repeat_cryspy
        • extract_struc.py
        • print_pkl.py
        • pos2pkl.py
        • kpt_check.py
      • FAQ
        • Can I change njob in the middle of the simulation?
      • Logo
      Link
      • GitHub repo
      • GitHub discussions
      • CrySPY utility
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