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
      • About CrySPY
        • Crystal structure prediction
        • Searching algorithms
        • Interface
        • Logo
      • Version information
        • 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 in your local PC
          • soiap in your local PC
          • VASP
          • QE
          • OpenMX
          • LAMMPS
          • External program
          • Check cryspy.in
          • Script to run
          • Firsrt run
          • Submit job
          • Check results
          • Append structures
          • Analysis and visualization
          • Load external data
        • Evolutionary Algorithm (EA)
        • Bayesian Optimization (BO)
        • LAQA
        • Molecular crystal structure prediction
        • Random structure generation with MPI
      • Seaching algorithms
        • Random search (RS)
        • Evolutionary algorithm (EA)
        • 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
      • 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
        • Examples
          • ase_chgnet_Sr4Co4O12
          • ase_Cu8_RS
          • soiap_Si8_RS
          • soiap_Si8_RS_mindist
          • vasp_Na8Cl8_RS
          • vasp_Sr4O4_RS_pv_term
          • qe_Si8_RS
          • qe_benzene_2_RS_mol
          • qe_Sr4O4_RS_pv_term
          • qe_Si16_LAQA
        • Scripts
          • extract_struc.py
          • pos2pkl.py
          • kpt_check.py
          • repeat_cryspy
          • print_pkl.py
      • FAQ
        • Can I change njob in the middle of the simulation?
      Link
      • GitHub repo
      • GitHub discussions
      • CrySPY utility
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