├── CxHy_H2_and_He_template.xlsx ├── DFTBplus ├── README.md └── Simulated_annealing │ ├── Appendix_Lammps │ └── annealV2 │ │ ├── 80_V2.data │ │ ├── BNC.tersoff │ │ ├── CH.airebo │ │ ├── in.lmp │ │ └── run_msmpi.bat │ ├── GFN1-xTB │ ├── annealSW │ │ ├── 80_SW.gen │ │ └── dftb_in.hsd │ ├── annealV2 │ │ ├── 80_V2.gen │ │ └── dftb_in.hsd │ ├── annealV2B2 │ │ ├── 80_V2B2.gen │ │ └── dftb_in.hsd │ └── annealV2N2 │ │ ├── 80_V2N2.gen │ │ └── dftb_in.hsd │ └── Slater-Koster_files │ ├── annealSW │ ├── 80_SW.gen │ ├── dftb_in.hsd │ └── mio-1-1 │ │ └── C-C.skf │ ├── annealV2 │ ├── 80_V2.gen │ ├── dftb_in.hsd │ └── mio-1-1 │ │ └── C-C.skf │ ├── annealV2B2 │ ├── 80_V2B2.gen │ ├── dftb_in.hsd │ └── matsci-0-3 │ │ ├── B-B.skf │ │ ├── B-C.skf │ │ ├── C-B.skf │ │ └── C-C.skf │ └── annealV2N2 │ ├── 80_V2N2.gen │ ├── dftb_in.hsd │ └── mio-1-1 │ ├── C-C.skf │ ├── C-N.skf │ ├── N-C.skf │ └── N-N.skf ├── Feynman-Hibbs_effective_potential ├── Feynman-Hibbs_effective_potential.xlsx ├── Ref_ZTC_GCMC_molecule_H2_FHEP │ ├── data.lammps │ ├── in.lmp │ ├── log.lammps │ ├── molecular_files │ │ └── H2_one.txt │ ├── potentials │ │ ├── CH.airebo │ │ ├── fhe_C-h2_303K.txt │ │ ├── fhe_C-h2_77K.txt │ │ ├── fhe_H-h2_303K.txt │ │ ├── fhe_H-h2_77K.txt │ │ ├── fhe_h2-h2_303K.txt │ │ └── fhe_h2-h2_77K.txt │ ├── run.sh │ └── run_msmpi.bat ├── Ref_ZTC_GCMC_molecule_H2_FHEP_v2 │ ├── data.lammps │ ├── in.lmp │ ├── log.lammps │ ├── molecular_files │ │ ├── H2.txt │ │ └── Note.txt │ ├── potentials │ │ ├── CH.airebo │ │ ├── fhe_C-H_303K.txt │ │ ├── fhe_C-H_77K.txt │ │ ├── fhe_H-H_303K.txt │ │ └── fhe_H-H_77K.txt │ ├── qeq_data │ │ ├── qeq.txt │ │ ├── qeq_svn.txt │ │ └── qfile_lammps.txt │ ├── qfile │ ├── run.sh │ └── run_msmpi.bat ├── fhe_C-h2_303K.txt ├── fhe_C-h2_77K.txt ├── fhe_H-h2_303K.txt ├── fhe_H-h2_77K.txt ├── fhe_h2-h2_303K.txt └── fhe_h2-h2_77K.txt ├── H2_and_He.xlsx ├── Installation_lammps_linux.txt ├── Peng-Robinson-Equation.xls ├── PoreBlazer-v4.0 ├── ZTC │ ├── Network-accessible_psd.txt │ ├── Network-accessible_psd_cumulative.txt │ ├── Total_psd.txt │ ├── Total_psd_cumulative.txt │ ├── UFF.atoms │ ├── ZTC.cif │ ├── ZTC.xyz │ ├── defaults.dat │ ├── input.dat │ ├── new.xyz │ ├── plot.gpl │ ├── probe_occupiable_volume.xyz │ ├── results │ ├── results.txt │ ├── run.bat │ └── summary.dat ├── ZTC_defectB │ ├── Network-accessible_psd.txt │ ├── Network-accessible_psd_cumulative.txt │ ├── Total_psd.txt │ ├── Total_psd_cumulative.txt │ ├── UFF.atoms │ ├── ZTC_defectB.xyz │ ├── defaults.dat │ ├── input.dat │ ├── new.xyz │ ├── plot.gpl │ ├── probe_occupiable_volume.xyz │ ├── results │ ├── results.txt │ ├── run.bat │ └── summary.dat ├── ZTC_defectN │ ├── Network-accessible_psd.txt │ ├── Network-accessible_psd_cumulative.txt │ ├── Total_psd.txt │ ├── Total_psd_cumulative.txt │ ├── UFF.atoms │ ├── ZTC_defectN.xyz │ ├── defaults.dat │ ├── input.dat │ ├── new.xyz │ ├── plot.gpl │ ├── probe_occupiable_volume.xyz │ ├── results │ ├── results.txt │ ├── run.bat │ └── summary.dat └── comparing │ ├── Total_psd_ztc.txt │ ├── Total_psd_ztc_db.txt │ ├── Total_psd_ztc_dn.txt │ ├── plot.gpl │ └── surface_area.txt ├── README.md ├── ZTC_H2_and_He_13Jun2023_need_password.xlsx ├── ZTC_H2_and_He_15Jan2024_need_password.xlsx ├── ZTC_H2_and_He_2023_need_password.xlsx ├── ZTC_H2_and_He_28Aug2023_need_password.xlsx ├── ZTC_H2_and_He_3Jul2023_need_password.xlsx ├── ZTC_H2_and_He_example.xlsx ├── lj_potential_data.xlsx ├── mopac ├── MOPAC Error message.txt ├── ZTC.cif ├── ZTC.mop ├── ZTC.out ├── ZTC_SG19.cif ├── ZTC_SG198.cif ├── ZTC_SG198_C2site_defect12B.cif ├── ZTC_SG198_C2site_defect12B.mop ├── ZTC_SG198_C2site_defect12B.out ├── ZTC_SG198_C2site_defect12N.cif ├── ZTC_SG198_C2site_defect12N.mop ├── ZTC_SG198_C2site_defect12N.out ├── ZTC_SG198_C2site_defect12N.vasp ├── ZTC_SG198_C2site_defect12N12B.vasp ├── ZTC_SG19_C2site_defect4B.cif ├── ZTC_SG19_C2site_defect4B.mop ├── ZTC_SG19_C2site_defect4B.out ├── ZTC_SG19_C2site_defect4N.cif ├── ZTC_SG19_C2site_defect4N.mop ├── ZTC_SG19_C2site_defect4N.out ├── ZTC_SG19_C2site_defect4N.vasp ├── ZTC_SG19_C2site_defect4N4B.vasp ├── ZTC_SG213.cif ├── ZTC_SG213_C2site_defect24B.cif ├── ZTC_SG213_C2site_defect24B.mop ├── ZTC_SG213_C2site_defect24B.out ├── ZTC_SG213_C2site_defect24N.cif ├── ZTC_SG213_C2site_defect24N.mop ├── ZTC_SG213_C2site_defect24N.out ├── ZTC_SG213_C2site_defect24N.vasp ├── ZTC_SG213_C2site_defect24NB.cif ├── ZTC_defect24B_Edge1.mop ├── ZTC_defect24B_Edge1.out ├── ZTC_defect24B_Edge2.mop ├── ZTC_defect24B_Edge2.out ├── ZTC_defect24N_Edge1.arc ├── ZTC_defect24N_Edge1.mop ├── ZTC_defect24N_Edge1.out ├── ZTC_defect24N_Edge2.mop ├── ZTC_defect24N_Edge2.out ├── ZTC_defect2N2B.mop ├── ZTC_defect2N2B.out ├── ZTC_defect4B.mop ├── ZTC_defect4B.out ├── ZTC_defect4N.mop ├── ZTC_defect4N.out ├── ZTC_defectB.mop ├── ZTC_defectB.out ├── ZTC_defectN.mop ├── ZTC_defectN.out ├── ZTC_defectNB.mop ├── ZTC_defectNB.out ├── cif │ ├── 1B_substitution │ │ ├── HOF.txt │ │ ├── ZTC_SG213.cif │ │ ├── ZTC_SG213_C1site.cif │ │ ├── ZTC_SG213_C1site.mop │ │ ├── ZTC_SG213_C1site.out │ │ ├── ZTC_SG213_C2site.cif │ │ ├── ZTC_SG213_C2site.mop │ │ ├── ZTC_SG213_C2site.out │ │ ├── ZTC_SG213_C3site.cif │ │ ├── ZTC_SG213_C3site.mop │ │ ├── ZTC_SG213_C3site.out │ │ ├── ZTC_SG213_C4site.cif │ │ ├── ZTC_SG213_C4site.mop │ │ ├── ZTC_SG213_C4site.out │ │ ├── ZTC_SG213_C5site.cif │ │ ├── ZTC_SG213_C5site.mop │ │ ├── ZTC_SG213_C5site.out │ │ ├── ZTC_SG213_C6site.cif │ │ ├── ZTC_SG213_C6site.mop │ │ ├── ZTC_SG213_C6site.out │ │ ├── ZTC_SG213_C7site.cif │ │ ├── ZTC_SG213_C7site.mop │ │ ├── ZTC_SG213_C7site.out │ │ ├── ZTC_SG213_C8site.arc │ │ ├── ZTC_SG213_C8site.cif │ │ ├── ZTC_SG213_C8site.mop │ │ ├── ZTC_SG213_C8site.out │ │ ├── ZTC_SG213_C9site.cif │ │ ├── ZTC_SG213_C9site.mop │ │ └── ZTC_SG213_C9site.out │ ├── 1B_substitution_noopt │ │ ├── HOF.txt │ │ ├── ZTC_SG213.cif │ │ ├── ZTC_SG213_C1site.cif │ │ ├── ZTC_SG213_C1site.mop │ │ ├── ZTC_SG213_C1site.out │ │ ├── ZTC_SG213_C2site.cif │ │ ├── ZTC_SG213_C2site.mop │ │ ├── ZTC_SG213_C2site.out │ │ ├── ZTC_SG213_C3site.cif │ │ ├── ZTC_SG213_C3site.mop │ │ ├── ZTC_SG213_C3site.out │ │ ├── ZTC_SG213_C4site.cif │ │ ├── ZTC_SG213_C4site.mop │ │ ├── ZTC_SG213_C4site.out │ │ ├── ZTC_SG213_C5site.cif │ │ ├── ZTC_SG213_C5site.mop │ │ ├── ZTC_SG213_C5site.out │ │ ├── ZTC_SG213_C6site.cif │ │ ├── ZTC_SG213_C6site.mop │ │ ├── ZTC_SG213_C6site.out │ │ ├── ZTC_SG213_C7site.cif │ │ ├── ZTC_SG213_C7site.mop │ │ ├── ZTC_SG213_C7site.out │ │ ├── ZTC_SG213_C8site.arc │ │ ├── ZTC_SG213_C8site.cif │ │ ├── ZTC_SG213_C8site.mop │ │ ├── ZTC_SG213_C8site.out │ │ ├── ZTC_SG213_C9site.cif │ │ ├── ZTC_SG213_C9site.mop │ │ └── ZTC_SG213_C9site.out │ ├── 1B_substitution_opt_lammps │ │ ├── BNC.tersoff │ │ ├── CH.airebo │ │ ├── HOF_opt_lammps.txt │ │ ├── ZTC_SG213_C1site.cif │ │ ├── ZTC_SG213_C1site.data │ │ ├── ZTC_SG213_C1site_opt_lammps.cif │ │ ├── ZTC_SG213_C1site_opt_lammps.mop │ │ ├── ZTC_SG213_C1site_opt_lammps.out │ │ ├── ZTC_SG213_C1site_opt_lammps.vasp │ │ ├── ZTC_SG213_C2site.cif │ │ ├── ZTC_SG213_C2site.data │ │ ├── ZTC_SG213_C2site_opt_lammps.cif │ │ ├── ZTC_SG213_C2site_opt_lammps.mop │ │ ├── ZTC_SG213_C2site_opt_lammps.out │ │ ├── ZTC_SG213_C2site_opt_lammps.vasp │ │ ├── ZTC_SG213_C3site.cif │ │ ├── ZTC_SG213_C3site.data │ │ ├── ZTC_SG213_C3site_opt_lammps.cif │ │ ├── ZTC_SG213_C3site_opt_lammps.mop │ │ ├── ZTC_SG213_C3site_opt_lammps.out │ │ ├── ZTC_SG213_C3site_opt_lammps.vasp │ │ ├── ZTC_SG213_C4site.cif │ │ ├── ZTC_SG213_C4site.data │ │ ├── ZTC_SG213_C4site_opt_lammps.cif │ │ ├── ZTC_SG213_C4site_opt_lammps.mop │ │ ├── ZTC_SG213_C4site_opt_lammps.out │ │ ├── ZTC_SG213_C4site_opt_lammps.vasp │ │ ├── ZTC_SG213_C5site.cif │ │ ├── ZTC_SG213_C5site.data │ │ ├── ZTC_SG213_C5site_opt_lammps.cif │ │ ├── ZTC_SG213_C5site_opt_lammps.mop │ │ ├── ZTC_SG213_C5site_opt_lammps.out │ │ ├── ZTC_SG213_C5site_opt_lammps.vasp │ │ ├── ZTC_SG213_C6site.cif │ │ ├── ZTC_SG213_C6site.data │ │ ├── ZTC_SG213_C6site_opt_lammps.cif │ │ ├── ZTC_SG213_C6site_opt_lammps.mop │ │ ├── ZTC_SG213_C6site_opt_lammps.out │ │ ├── ZTC_SG213_C6site_opt_lammps.vasp │ │ ├── ZTC_SG213_C7site.cif │ │ ├── ZTC_SG213_C7site.data │ │ ├── ZTC_SG213_C7site_opt_lammps.cif │ │ ├── ZTC_SG213_C7site_opt_lammps.mop │ │ ├── ZTC_SG213_C7site_opt_lammps.out │ │ ├── ZTC_SG213_C7site_opt_lammps.vasp │ │ ├── ZTC_SG213_C8site.cif │ │ ├── ZTC_SG213_C8site.data │ │ ├── ZTC_SG213_C8site_opt_lammps.cif │ │ ├── ZTC_SG213_C8site_opt_lammps.mop │ │ ├── ZTC_SG213_C8site_opt_lammps.out │ │ ├── ZTC_SG213_C8site_opt_lammps.vasp │ │ ├── ZTC_SG213_C9site.cif │ │ ├── ZTC_SG213_C9site.data │ │ ├── ZTC_SG213_C9site_opt_lammps.cif │ │ ├── ZTC_SG213_C9site_opt_lammps.mop │ │ ├── ZTC_SG213_C9site_opt_lammps.out │ │ ├── ZTC_SG213_C9site_opt_lammps.vasp │ │ ├── cfg │ │ │ ├── ZTC_SG213_C1site.cfg │ │ │ ├── ZTC_SG213_C2site.cfg │ │ │ ├── ZTC_SG213_C3site.cfg │ │ │ ├── ZTC_SG213_C4site.cfg │ │ │ ├── ZTC_SG213_C5site.cfg │ │ │ ├── ZTC_SG213_C6site.cfg │ │ │ ├── ZTC_SG213_C7site.cfg │ │ │ ├── ZTC_SG213_C8site.cfg │ │ │ └── ZTC_SG213_C9site.cfg │ │ ├── in.lmp │ │ ├── lammps │ │ │ ├── BNC.tersoff │ │ │ ├── CH.airebo │ │ │ ├── ZTC_SG213_C1site.cif │ │ │ ├── ZTC_SG213_C1site.data │ │ │ ├── ZTC_SG213_C2site.cif │ │ │ ├── ZTC_SG213_C2site.data │ │ │ ├── ZTC_SG213_C3site.cif │ │ │ ├── ZTC_SG213_C3site.data │ │ │ ├── ZTC_SG213_C4site.cif │ │ │ ├── ZTC_SG213_C4site.data │ │ │ ├── ZTC_SG213_C5site.cif │ │ │ ├── ZTC_SG213_C5site.data │ │ │ ├── ZTC_SG213_C6site.cif │ │ │ ├── ZTC_SG213_C6site.data │ │ │ ├── ZTC_SG213_C7site.cif │ │ │ ├── ZTC_SG213_C7site.data │ │ │ ├── ZTC_SG213_C8site.cif │ │ │ ├── ZTC_SG213_C8site.data │ │ │ ├── ZTC_SG213_C9site.cif │ │ │ ├── ZTC_SG213_C9site.data │ │ │ ├── cfg │ │ │ │ ├── ZTC_SG213_C1site.cfg │ │ │ │ ├── ZTC_SG213_C2site.cfg │ │ │ │ ├── ZTC_SG213_C3site.cfg │ │ │ │ ├── ZTC_SG213_C4site.cfg │ │ │ │ ├── ZTC_SG213_C5site.cfg │ │ │ │ ├── ZTC_SG213_C6site.cfg │ │ │ │ ├── ZTC_SG213_C7site.cfg │ │ │ │ ├── ZTC_SG213_C8site.cfg │ │ │ │ └── ZTC_SG213_C9site.cfg │ │ │ ├── in.lmp │ │ │ ├── log.lammps │ │ │ ├── run_msmpi.bat │ │ │ └── total_energy.txt │ │ ├── log.lammps │ │ ├── run_msmpi.bat │ │ └── total_energy.txt │ ├── 1N_substitution │ │ ├── HOF.txt │ │ ├── ZTC_SG213.cif │ │ ├── ZTC_SG213.mop │ │ ├── ZTC_SG213.out │ │ ├── ZTC_SG213_C1site.cif │ │ ├── ZTC_SG213_C1site.mop │ │ ├── ZTC_SG213_C1site.out │ │ ├── ZTC_SG213_C2site.cif │ │ ├── ZTC_SG213_C2site.mop │ │ ├── ZTC_SG213_C2site.out │ │ ├── ZTC_SG213_C3site.cif │ │ ├── ZTC_SG213_C3site.mop │ │ ├── ZTC_SG213_C3site.out │ │ ├── ZTC_SG213_C4site.cif │ │ ├── ZTC_SG213_C4site.mop │ │ ├── ZTC_SG213_C4site.out │ │ ├── ZTC_SG213_C5site.cif │ │ ├── ZTC_SG213_C5site.mop │ │ ├── ZTC_SG213_C5site.out │ │ ├── ZTC_SG213_C6site.cif │ │ ├── ZTC_SG213_C6site.mop │ │ ├── ZTC_SG213_C6site.out │ │ ├── ZTC_SG213_C7site.cif │ │ ├── ZTC_SG213_C7site.mop │ │ ├── ZTC_SG213_C7site.out │ │ ├── ZTC_SG213_C8site.cif │ │ ├── ZTC_SG213_C8site.mop │ │ ├── ZTC_SG213_C8site.out │ │ ├── ZTC_SG213_C9site.cif │ │ ├── ZTC_SG213_C9site.mop │ │ └── ZTC_SG213_C9site.out │ ├── 1N_substitution_noopt │ │ ├── HOF.txt │ │ ├── ZTC_SG213.cif │ │ ├── ZTC_SG213.mop │ │ ├── ZTC_SG213.out │ │ ├── ZTC_SG213_C1site.cif │ │ ├── ZTC_SG213_C1site.mop │ │ ├── ZTC_SG213_C1site.out │ │ ├── ZTC_SG213_C2site.cif │ │ ├── ZTC_SG213_C2site.mop │ │ ├── ZTC_SG213_C2site.out │ │ ├── ZTC_SG213_C3site.cif │ │ ├── ZTC_SG213_C3site.mop │ │ ├── ZTC_SG213_C3site.out │ │ ├── ZTC_SG213_C4site.cif │ │ ├── ZTC_SG213_C4site.mop │ │ ├── ZTC_SG213_C4site.out │ │ ├── ZTC_SG213_C5site.cif │ │ ├── ZTC_SG213_C5site.mop │ │ ├── ZTC_SG213_C5site.out │ │ ├── ZTC_SG213_C6site.cif │ │ ├── ZTC_SG213_C6site.mop │ │ ├── ZTC_SG213_C6site.out │ │ ├── ZTC_SG213_C7site.cif │ │ ├── ZTC_SG213_C7site.mop │ │ ├── ZTC_SG213_C7site.out │ │ ├── ZTC_SG213_C8site.cif │ │ ├── ZTC_SG213_C8site.mop │ │ ├── ZTC_SG213_C8site.out │ │ ├── ZTC_SG213_C9site.cif │ │ ├── ZTC_SG213_C9site.mop │ │ └── ZTC_SG213_C9site.out │ ├── 1N_substitution_opt_lammps │ │ ├── BNC.tersoff │ │ ├── CH.airebo │ │ ├── HOF_opt_lammps.txt │ │ ├── ZTC_SG213.cif │ │ ├── ZTC_SG213.data │ │ ├── ZTC_SG213_C1site.cif │ │ ├── ZTC_SG213_C1site.data │ │ ├── ZTC_SG213_C1site.vasp │ │ ├── ZTC_SG213_C1site_opt_lammps.cif │ │ ├── ZTC_SG213_C1site_opt_lammps.mop │ │ ├── ZTC_SG213_C1site_opt_lammps.out │ │ ├── ZTC_SG213_C1site_opt_lammps.vasp │ │ ├── ZTC_SG213_C2site.cif │ │ ├── ZTC_SG213_C2site.data │ │ ├── ZTC_SG213_C2site.vasp │ │ ├── ZTC_SG213_C2site_opt_lammps.cif │ │ ├── ZTC_SG213_C2site_opt_lammps.mop │ │ ├── ZTC_SG213_C2site_opt_lammps.out │ │ ├── ZTC_SG213_C2site_opt_lammps.vasp │ │ ├── ZTC_SG213_C3site.cif │ │ ├── ZTC_SG213_C3site.data │ │ ├── ZTC_SG213_C3site.vasp │ │ ├── ZTC_SG213_C3site_opt_lammps.cif │ │ ├── ZTC_SG213_C3site_opt_lammps.mop │ │ ├── ZTC_SG213_C3site_opt_lammps.out │ │ ├── ZTC_SG213_C3site_opt_lammps.vasp │ │ ├── ZTC_SG213_C4site.cif │ │ ├── ZTC_SG213_C4site.data │ │ ├── ZTC_SG213_C4site.vasp │ │ ├── ZTC_SG213_C4site_opt_lammps.cif │ │ ├── ZTC_SG213_C4site_opt_lammps.mop │ │ ├── ZTC_SG213_C4site_opt_lammps.out │ │ ├── ZTC_SG213_C4site_opt_lammps.vasp │ │ ├── ZTC_SG213_C5site.cif │ │ ├── ZTC_SG213_C5site.data │ │ ├── ZTC_SG213_C5site.vasp │ │ ├── ZTC_SG213_C5site_opt_lammps.cif │ │ ├── ZTC_SG213_C5site_opt_lammps.mop │ │ ├── ZTC_SG213_C5site_opt_lammps.out │ │ ├── ZTC_SG213_C5site_opt_lammps.vasp │ │ ├── ZTC_SG213_C6site.cif │ │ ├── ZTC_SG213_C6site.data │ │ ├── ZTC_SG213_C6site.vasp │ │ ├── ZTC_SG213_C6site_opt_lammps.cif │ │ ├── ZTC_SG213_C6site_opt_lammps.mop │ │ ├── ZTC_SG213_C6site_opt_lammps.out │ │ ├── ZTC_SG213_C6site_opt_lammps.vasp │ │ ├── ZTC_SG213_C7site.cif │ │ ├── ZTC_SG213_C7site.data │ │ ├── ZTC_SG213_C7site.vasp │ │ ├── ZTC_SG213_C7site_opt_lammps.cif │ │ ├── ZTC_SG213_C7site_opt_lammps.mop │ │ ├── ZTC_SG213_C7site_opt_lammps.out │ │ ├── ZTC_SG213_C7site_opt_lammps.vasp │ │ ├── ZTC_SG213_C8site.cif │ │ ├── ZTC_SG213_C8site.data │ │ ├── ZTC_SG213_C8site.vasp │ │ ├── ZTC_SG213_C8site_opt_lammps.cif │ │ ├── ZTC_SG213_C8site_opt_lammps.mop │ │ ├── ZTC_SG213_C8site_opt_lammps.out │ │ ├── ZTC_SG213_C8site_opt_lammps.vasp │ │ ├── ZTC_SG213_C9site.cif │ │ ├── ZTC_SG213_C9site.data │ │ ├── ZTC_SG213_C9site.vasp │ │ ├── ZTC_SG213_C9site_opt_lammps.cif │ │ ├── ZTC_SG213_C9site_opt_lammps.mop │ │ ├── ZTC_SG213_C9site_opt_lammps.out │ │ ├── ZTC_SG213_C9site_opt_lammps.vasp │ │ ├── cfg │ │ │ ├── ZTC_SG213_C1site.cfg │ │ │ ├── ZTC_SG213_C2site.cfg │ │ │ ├── ZTC_SG213_C3site.cfg │ │ │ ├── ZTC_SG213_C4site.cfg │ │ │ ├── ZTC_SG213_C5site.cfg │ │ │ ├── ZTC_SG213_C6site.cfg │ │ │ ├── ZTC_SG213_C7site.cfg │ │ │ ├── ZTC_SG213_C8site.cfg │ │ │ └── ZTC_SG213_C9site.cfg │ │ ├── in.lmp │ │ ├── lammps │ │ │ ├── BNC.tersoff │ │ │ ├── CH.airebo │ │ │ ├── ZTC_SG213.cif │ │ │ ├── ZTC_SG213.data │ │ │ ├── ZTC_SG213_C1site.cif │ │ │ ├── ZTC_SG213_C1site.data │ │ │ ├── ZTC_SG213_C2site.cif │ │ │ ├── ZTC_SG213_C2site.data │ │ │ ├── ZTC_SG213_C3site.cif │ │ │ ├── ZTC_SG213_C3site.data │ │ │ ├── ZTC_SG213_C4site.cif │ │ │ ├── ZTC_SG213_C4site.data │ │ │ ├── ZTC_SG213_C5site.cif │ │ │ ├── ZTC_SG213_C5site.data │ │ │ ├── ZTC_SG213_C6site.cif │ │ │ ├── ZTC_SG213_C6site.data │ │ │ ├── ZTC_SG213_C7site.cif │ │ │ ├── ZTC_SG213_C7site.data │ │ │ ├── ZTC_SG213_C8site.cif │ │ │ ├── ZTC_SG213_C8site.data │ │ │ ├── ZTC_SG213_C9site.cif │ │ │ ├── ZTC_SG213_C9site.data │ │ │ ├── cfg │ │ │ │ ├── ZTC_SG213_C1site.cfg │ │ │ │ ├── ZTC_SG213_C2site.cfg │ │ │ │ ├── ZTC_SG213_C3site.cfg │ │ │ │ ├── ZTC_SG213_C4site.cfg │ │ │ │ ├── ZTC_SG213_C5site.cfg │ │ │ │ ├── ZTC_SG213_C6site.cfg │ │ │ │ ├── ZTC_SG213_C7site.cfg │ │ │ │ ├── ZTC_SG213_C8site.cfg │ │ │ │ └── ZTC_SG213_C9site.cfg │ │ │ ├── in.lmp │ │ │ ├── run_msmpi.bat │ │ │ └── total_energy.txt │ │ ├── run_msmpi.bat │ │ └── total_energy.txt │ ├── MOPAC Error message.txt │ ├── ZTC.cif │ ├── ZTC_SG19.cif │ ├── ZTC_SG198.cif │ ├── ZTC_SG198_C2site_defect12N.vasp │ ├── ZTC_SG19_C2site_defect4N.vasp │ ├── ZTC_SG213.cif │ ├── ZTC_SG213.mop │ ├── ZTC_SG213_C2site_defect24B.vasp │ ├── ZTC_SG213_C2site_defect24N.vasp │ ├── ZTC_defect24B_Edge1.cif │ ├── ZTC_defect24B_Edge2.cif │ ├── ZTC_defect24N_Edge1.cif │ ├── ZTC_defect24N_Edge2.cif │ ├── ZTC_defect2N2B.cif │ ├── ZTC_defect4B.cif │ ├── ZTC_defect4N.cif │ ├── ZTC_defectB.cif │ ├── ZTC_defectN.cif │ ├── ZTC_defectNB.cif │ ├── space_group.txt │ └── test_substitution │ │ ├── ZTC_defect24B_Edge1.cif │ │ ├── ZTC_defect24B_Edge2.cif │ │ ├── ZTC_defect24N_Edge1.cif │ │ ├── ZTC_defect24N_Edge2.cif │ │ ├── ZTC_defect2N2B.cif │ │ ├── ZTC_defect4B.cif │ │ └── ZTC_defect4N.cif ├── command.txt ├── lammps_data │ ├── ZTC_SG198_C2site_defect12N.data │ ├── ZTC_SG19_C2site_defect4N.data │ └── ZTC_SG213_C2site_defect24N.data ├── search_site │ ├── ZTC.mop │ └── search_one_substitution.sh └── test_structure │ ├── ZTC.mop │ ├── ZTC.out │ ├── ZTC_defect24B_Edge1.mop │ ├── ZTC_defect24B_Edge1.out │ ├── ZTC_defect24B_Edge2.mop │ ├── ZTC_defect24B_Edge2.out │ ├── ZTC_defect24N_Edge1.mop │ ├── ZTC_defect24N_Edge1.out │ ├── ZTC_defect24N_Edge2.mop │ ├── ZTC_defect24N_Edge2.out │ ├── ZTC_defect2N2B.mop │ ├── ZTC_defect2N2B.out │ ├── ZTC_defect4B.mop │ ├── ZTC_defect4B.out │ ├── ZTC_defect4N.mop │ └── ZTC_defect4N.out ├── morse_potential.xlsx ├── run.csh ├── run.sh ├── run_seq.csh ├── run_seq_H2_and_He.bat ├── run_seq_folders.csh ├── run_seq_tps_H2_and_He.bat ├── run_seq_tps_H2_defects.bat ├── runtmp.csh ├── tutorial_7_gcmc_Ar ├── CH.airebo ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_CO2 ├── CH.airebo ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_CO2_v2 ├── CH.airebo ├── CO2.txt ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_CO2_v2_graphite ├── CH.airebo ├── CO2.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_CO2_v2_rattle_graphite ├── CH.airebo ├── CO2.txt ├── Note.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_CO2_v2_rigid_graphite ├── CH.airebo ├── CO2.txt ├── Memo.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2 ├── CH.airebo ├── data.ch ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_H2O_v2 ├── CH.airebo ├── H2O.txt ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_H2O_v2_grahite ├── CH.airebo ├── H2O.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2O_v2_rattle_grahite ├── CH.airebo ├── H2O.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2_graphite ├── CH.airebo ├── cifs │ ├── distance │ │ ├── graphite_1x1.73x4_dis03360.vasp │ │ ├── graphite_1x1.73x4_dis03540.vasp │ │ ├── graphite_1x1.73x4_dis036.vasp │ │ ├── graphite_1x1.73x4_dis037.vasp │ │ ├── graphite_1x1.73x4_dis038.vasp │ │ ├── graphite_1x1.73x4_dis039.vasp │ │ ├── graphite_1x1.73x4_dis040.vasp │ │ ├── graphite_1x1.73x4_dis041.vasp │ │ ├── graphite_1x1.73x4_dis042.vasp │ │ ├── graphite_1x1.73x4_dis043.vasp │ │ ├── graphite_1x1.73x4_dis044.vasp │ │ ├── graphite_1x1.73x4_dis045.vasp │ │ ├── graphite_1x1.73x4_dis046.vasp │ │ ├── graphite_1x1.73x4_dis047.vasp │ │ ├── graphite_1x1.73x4_dis048.vasp │ │ ├── graphite_1x1.73x4_dis049.vasp │ │ ├── graphite_1x1.73x4_dis050.vasp │ │ ├── graphite_1x1.73x4_dis051.vasp │ │ ├── graphite_1x1.73x4_dis052.vasp │ │ ├── graphite_1x1.73x4_dis053.vasp │ │ ├── graphite_1x1.73x4_dis054.vasp │ │ ├── graphite_1x1.73x4_dis055.vasp │ │ ├── graphite_1x1.73x4_dis056.vasp │ │ ├── graphite_1x1.73x4_dis057.vasp │ │ ├── graphite_1x1.73x4_dis058.vasp │ │ ├── graphite_1x1.73x4_dis059.vasp │ │ ├── graphite_1x1.73x4_dis060.vasp │ │ ├── graphite_1x1.73x4_dis061.vasp │ │ ├── graphite_1x1.73x4_dis062.vasp │ │ ├── graphite_1x1.73x4_dis063.vasp │ │ ├── graphite_1x1.73x4_dis064.vasp │ │ ├── graphite_1x1.73x4_dis065.vasp │ │ ├── graphite_1x1.73x4_dis066.vasp │ │ ├── graphite_1x1.73x4_dis067.vasp │ │ ├── graphite_1x1.73x4_dis068.vasp │ │ ├── graphite_1x1.73x4_dis069.vasp │ │ ├── graphite_1x1.73x4_dis070.vasp │ │ ├── graphite_1x1.73x4_dis071.vasp │ │ ├── graphite_1x1.73x4_dis072.vasp │ │ ├── graphite_1x1.73x4_dis073.vasp │ │ ├── graphite_1x1.73x4_dis074.vasp │ │ ├── graphite_1x1.73x4_dis075.vasp │ │ ├── graphite_1x1.73x4_dis076.vasp │ │ ├── graphite_1x1.73x4_dis077.vasp │ │ ├── graphite_1x1.73x4_dis078.vasp │ │ ├── graphite_1x1.73x4_dis079.vasp │ │ ├── graphite_1x1.73x4_dis080.vasp │ │ ├── graphite_1x1.73x4_dis081.vasp │ │ ├── graphite_1x1.73x4_dis082.vasp │ │ ├── graphite_1x1.73x4_dis083.vasp │ │ ├── graphite_1x1.73x4_dis084.vasp │ │ ├── graphite_1x1.73x4_dis085.vasp │ │ ├── graphite_1x1.73x4_dis086.vasp │ │ ├── graphite_1x1.73x4_dis087.vasp │ │ ├── graphite_1x1.73x4_dis088.vasp │ │ ├── graphite_1x1.73x4_dis089.vasp │ │ ├── graphite_1x1.73x4_dis090.vasp │ │ ├── graphite_1x1.73x4_dis091.vasp │ │ ├── graphite_1x1.73x4_dis092.vasp │ │ ├── graphite_1x1.73x4_dis093.vasp │ │ ├── graphite_1x1.73x4_dis094.vasp │ │ ├── graphite_1x1.73x4_dis095.vasp │ │ ├── graphite_1x1.73x4_dis096.vasp │ │ ├── graphite_1x1.73x4_dis097.vasp │ │ ├── graphite_1x1.73x4_dis098.vasp │ │ └── graphite_1x1.73x4_dis099.vasp │ ├── grahite_distance.xlsx │ ├── graphite.cif │ ├── graphite_1x1.73x1.vasp │ ├── graphite_1x1.73x4.vasp │ ├── graphite_1x1.73x4_dis100.vasp │ └── paper_distance │ │ ├── graphite_12x12x4_dis05738.vasp │ │ ├── graphite_12x12x4_dis05856.vasp │ │ ├── graphite_12x12x4_dis05916.vasp │ │ ├── graphite_12x12x4_dis07395.vasp │ │ ├── graphite_12x12x4_dis08874.vasp │ │ ├── graphite_12x12x4_dis11832.vasp │ │ ├── graphite_12x12x4_dis17748.vasp │ │ ├── graphite_12x12x4_dis59160.vasp │ │ ├── graphite_1x1.73x4_dis05738.vasp │ │ ├── graphite_1x1.73x4_dis05856.vasp │ │ ├── graphite_1x1.73x4_dis05916.vasp │ │ ├── graphite_1x1.73x4_dis07395.vasp │ │ ├── graphite_1x1.73x4_dis08874.vasp │ │ ├── graphite_1x1.73x4_dis11832.vasp │ │ ├── graphite_1x1.73x4_dis17748.vasp │ │ └── graphite_1x1.73x4_dis59160.vasp ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2_graphite_defect ├── CH.airebo ├── cifs │ ├── data.c_v1 │ ├── data.c_v2 │ ├── data.c_v3 │ ├── graphite.cif │ ├── graphite.vasp │ ├── graphite_2x2x1.vasp │ ├── graphite_6x6x2.vasp │ ├── graphite_6x6x2.xyz │ ├── graphite_6x6x2_defect_v1.vasp │ ├── graphite_6x6x2_defect_v2.vasp │ ├── graphite_6x6x2_defect_v3.vasp │ └── graphite_8x8x1.vasp ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2_only ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2_only_MSMPI ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run_msmpi.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2_seq ├── main │ ├── CH.airebo │ ├── data.ch │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── in.lmp_restart2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── restart_run.bat │ ├── stats.bat │ └── stats.gpl ├── plot_p_vs_wt.gpl ├── run.bat └── run_seq_tps.bat ├── tutorial_7_gcmc_H2_seq_MPI ├── main │ ├── CH.airebo │ ├── data.ch │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── in.lmp_restart2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── restart_run.bat │ ├── restart_run_msmpi.bat │ ├── stats.bat │ └── stats.gpl ├── plot_p_vs_wt.gpl ├── run_mpi.bat ├── run_seq_tps_mpi.bat └── set_mpich2.bat ├── tutorial_7_gcmc_H2_seq_MSMPI ├── main │ ├── CH.airebo │ ├── data.ch │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── in.lmp_restart2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── restart_run.bat │ ├── restart_run_msmpi.bat │ ├── stats.bat │ └── stats.gpl ├── plot_p_vs_wt.gpl ├── run_msmpi.bat └── run_seq_tps_msmpi.bat ├── tutorial_7_gcmc_H2_seq_MSMPI_defectB ├── main │ ├── BNC.tersoff │ ├── CH.airebo │ ├── data.ch_defect4X │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── stats.bat │ ├── stats.gpl │ └── structure │ │ ├── data.ch_defect12X │ │ ├── data.ch_defect24X │ │ └── data.ch_defect4X ├── plot_p_vs_wt.gpl ├── run_msmpi.bat └── run_seq_tps_msmpi.bat ├── tutorial_7_gcmc_H2_seq_MSMPI_defectN ├── main │ ├── BNC.tersoff │ ├── CH.airebo │ ├── data.ch_defect4X │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── stats.bat │ ├── stats.gpl │ └── structure │ │ ├── data.ch_defect12X │ │ ├── data.ch_defect24X │ │ └── data.ch_defect4X ├── plot_p_vs_wt.gpl ├── run_msmpi.bat └── run_seq_tps_msmpi.bat ├── tutorial_7_gcmc_H2_seq_MSMPI_defectNB ├── main │ ├── BNC.tersoff │ ├── CH.airebo │ ├── data.ch │ ├── data.ch_defect4X4Y │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── stats.bat │ ├── stats.gpl │ └── structure │ │ ├── data.ch_defect12X12Y │ │ └── data.ch_defect4X4Y ├── plot_p_vs_wt.gpl ├── run_msmpi.bat └── run_seq_tps_msmpi.bat ├── tutorial_7_gcmc_H2_seq_MSMPI_nodefect ├── main │ ├── BNC.tersoff │ ├── CH.airebo │ ├── data.ch_defect4X │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── stats.bat │ ├── stats.gpl │ └── structure │ │ ├── data.ch_defect12X │ │ ├── data.ch_defect24X │ │ └── data.ch_defect4X ├── plot_p_vs_wt.gpl ├── run_msmpi.bat └── run_seq_tps_msmpi.bat ├── tutorial_7_gcmc_H2_v2 ├── CH.airebo ├── H2.txt ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_H2_v2_graphite ├── CH.airebo ├── H2.txt ├── cifs │ ├── distance │ │ ├── graphite_1x1.73x4_dis03360.vasp │ │ ├── graphite_1x1.73x4_dis03540.vasp │ │ ├── graphite_1x1.73x4_dis036.vasp │ │ ├── graphite_1x1.73x4_dis037.vasp │ │ ├── graphite_1x1.73x4_dis038.vasp │ │ ├── graphite_1x1.73x4_dis039.vasp │ │ ├── graphite_1x1.73x4_dis040.vasp │ │ ├── graphite_1x1.73x4_dis041.vasp │ │ ├── graphite_1x1.73x4_dis042.vasp │ │ ├── graphite_1x1.73x4_dis043.vasp │ │ ├── graphite_1x1.73x4_dis044.vasp │ │ ├── graphite_1x1.73x4_dis045.vasp │ │ ├── graphite_1x1.73x4_dis046.vasp │ │ ├── graphite_1x1.73x4_dis047.vasp │ │ ├── graphite_1x1.73x4_dis048.vasp │ │ ├── graphite_1x1.73x4_dis049.vasp │ │ ├── graphite_1x1.73x4_dis050.vasp │ │ ├── graphite_1x1.73x4_dis051.vasp │ │ ├── graphite_1x1.73x4_dis052.vasp │ │ ├── graphite_1x1.73x4_dis053.vasp │ │ ├── graphite_1x1.73x4_dis054.vasp │ │ ├── graphite_1x1.73x4_dis055.vasp │ │ ├── graphite_1x1.73x4_dis056.vasp │ │ ├── graphite_1x1.73x4_dis057.vasp │ │ ├── graphite_1x1.73x4_dis058.vasp │ │ ├── graphite_1x1.73x4_dis059.vasp │ │ ├── graphite_1x1.73x4_dis060.vasp │ │ ├── graphite_1x1.73x4_dis061.vasp │ │ ├── graphite_1x1.73x4_dis062.vasp │ │ ├── graphite_1x1.73x4_dis063.vasp │ │ ├── graphite_1x1.73x4_dis064.vasp │ │ ├── graphite_1x1.73x4_dis065.vasp │ │ ├── graphite_1x1.73x4_dis066.vasp │ │ ├── graphite_1x1.73x4_dis067.vasp │ │ ├── graphite_1x1.73x4_dis068.vasp │ │ ├── graphite_1x1.73x4_dis069.vasp │ │ ├── graphite_1x1.73x4_dis070.vasp │ │ ├── graphite_1x1.73x4_dis071.vasp │ │ ├── graphite_1x1.73x4_dis072.vasp │ │ ├── graphite_1x1.73x4_dis073.vasp │ │ ├── graphite_1x1.73x4_dis074.vasp │ │ ├── graphite_1x1.73x4_dis075.vasp │ │ ├── graphite_1x1.73x4_dis076.vasp │ │ ├── graphite_1x1.73x4_dis077.vasp │ │ ├── graphite_1x1.73x4_dis078.vasp │ │ ├── graphite_1x1.73x4_dis079.vasp │ │ ├── graphite_1x1.73x4_dis080.vasp │ │ ├── graphite_1x1.73x4_dis081.vasp │ │ ├── graphite_1x1.73x4_dis082.vasp │ │ ├── graphite_1x1.73x4_dis083.vasp │ │ ├── graphite_1x1.73x4_dis084.vasp │ │ ├── graphite_1x1.73x4_dis085.vasp │ │ ├── graphite_1x1.73x4_dis086.vasp │ │ ├── graphite_1x1.73x4_dis087.vasp │ │ ├── graphite_1x1.73x4_dis088.vasp │ │ ├── graphite_1x1.73x4_dis089.vasp │ │ ├── graphite_1x1.73x4_dis090.vasp │ │ ├── graphite_1x1.73x4_dis091.vasp │ │ ├── graphite_1x1.73x4_dis092.vasp │ │ ├── graphite_1x1.73x4_dis093.vasp │ │ ├── graphite_1x1.73x4_dis094.vasp │ │ ├── graphite_1x1.73x4_dis095.vasp │ │ ├── graphite_1x1.73x4_dis096.vasp │ │ ├── graphite_1x1.73x4_dis097.vasp │ │ ├── graphite_1x1.73x4_dis098.vasp │ │ └── graphite_1x1.73x4_dis099.vasp │ ├── grahite_distance.xlsx │ ├── graphite.cif │ ├── graphite_1x1.73x1.vasp │ ├── graphite_1x1.73x4.vasp │ ├── graphite_1x1.73x4_dis100.vasp │ └── paper_distance │ │ ├── graphite_12x12x4_dis05738.vasp │ │ ├── graphite_12x12x4_dis05856.vasp │ │ ├── graphite_12x12x4_dis05916.vasp │ │ ├── graphite_12x12x4_dis07395.vasp │ │ ├── graphite_12x12x4_dis08874.vasp │ │ ├── graphite_12x12x4_dis11832.vasp │ │ ├── graphite_12x12x4_dis17748.vasp │ │ ├── graphite_12x12x4_dis59160.vasp │ │ ├── graphite_1x1.73x4_dis05738.vasp │ │ ├── graphite_1x1.73x4_dis05856.vasp │ │ ├── graphite_1x1.73x4_dis05916.vasp │ │ ├── graphite_1x1.73x4_dis07395.vasp │ │ ├── graphite_1x1.73x4_dis08874.vasp │ │ ├── graphite_1x1.73x4_dis11832.vasp │ │ ├── graphite_1x1.73x4_dis17748.vasp │ │ └── graphite_1x1.73x4_dis59160.vasp ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_H2_v2_rattle_graphite ├── CH.airebo ├── H2.txt ├── cifs │ ├── distance │ │ ├── graphite_1x1.73x4_dis03360.vasp │ │ ├── graphite_1x1.73x4_dis03540.vasp │ │ ├── graphite_1x1.73x4_dis036.vasp │ │ ├── graphite_1x1.73x4_dis037.vasp │ │ ├── graphite_1x1.73x4_dis038.vasp │ │ ├── graphite_1x1.73x4_dis039.vasp │ │ ├── graphite_1x1.73x4_dis040.vasp │ │ ├── graphite_1x1.73x4_dis041.vasp │ │ ├── graphite_1x1.73x4_dis042.vasp │ │ ├── graphite_1x1.73x4_dis043.vasp │ │ ├── graphite_1x1.73x4_dis044.vasp │ │ ├── graphite_1x1.73x4_dis045.vasp │ │ ├── graphite_1x1.73x4_dis046.vasp │ │ ├── graphite_1x1.73x4_dis047.vasp │ │ ├── graphite_1x1.73x4_dis048.vasp │ │ ├── graphite_1x1.73x4_dis049.vasp │ │ ├── graphite_1x1.73x4_dis050.vasp │ │ ├── graphite_1x1.73x4_dis051.vasp │ │ ├── graphite_1x1.73x4_dis052.vasp │ │ ├── graphite_1x1.73x4_dis053.vasp │ │ ├── graphite_1x1.73x4_dis054.vasp │ │ ├── graphite_1x1.73x4_dis055.vasp │ │ ├── graphite_1x1.73x4_dis056.vasp │ │ ├── graphite_1x1.73x4_dis057.vasp │ │ ├── graphite_1x1.73x4_dis058.vasp │ │ ├── graphite_1x1.73x4_dis059.vasp │ │ ├── graphite_1x1.73x4_dis060.vasp │ │ ├── graphite_1x1.73x4_dis061.vasp │ │ ├── graphite_1x1.73x4_dis062.vasp │ │ ├── graphite_1x1.73x4_dis063.vasp │ │ ├── graphite_1x1.73x4_dis064.vasp │ │ ├── graphite_1x1.73x4_dis065.vasp │ │ ├── graphite_1x1.73x4_dis066.vasp │ │ ├── graphite_1x1.73x4_dis067.vasp │ │ ├── graphite_1x1.73x4_dis068.vasp │ │ ├── graphite_1x1.73x4_dis069.vasp │ │ ├── graphite_1x1.73x4_dis070.vasp │ │ ├── graphite_1x1.73x4_dis071.vasp │ │ ├── graphite_1x1.73x4_dis072.vasp │ │ ├── graphite_1x1.73x4_dis073.vasp │ │ ├── graphite_1x1.73x4_dis074.vasp │ │ ├── graphite_1x1.73x4_dis075.vasp │ │ ├── graphite_1x1.73x4_dis076.vasp │ │ ├── graphite_1x1.73x4_dis077.vasp │ │ ├── graphite_1x1.73x4_dis078.vasp │ │ ├── graphite_1x1.73x4_dis079.vasp │ │ ├── graphite_1x1.73x4_dis080.vasp │ │ ├── graphite_1x1.73x4_dis081.vasp │ │ ├── graphite_1x1.73x4_dis082.vasp │ │ ├── graphite_1x1.73x4_dis083.vasp │ │ ├── graphite_1x1.73x4_dis084.vasp │ │ ├── graphite_1x1.73x4_dis085.vasp │ │ ├── graphite_1x1.73x4_dis086.vasp │ │ ├── graphite_1x1.73x4_dis087.vasp │ │ ├── graphite_1x1.73x4_dis088.vasp │ │ ├── graphite_1x1.73x4_dis089.vasp │ │ ├── graphite_1x1.73x4_dis090.vasp │ │ ├── graphite_1x1.73x4_dis091.vasp │ │ ├── graphite_1x1.73x4_dis092.vasp │ │ ├── graphite_1x1.73x4_dis093.vasp │ │ ├── graphite_1x1.73x4_dis094.vasp │ │ ├── graphite_1x1.73x4_dis095.vasp │ │ ├── graphite_1x1.73x4_dis096.vasp │ │ ├── graphite_1x1.73x4_dis097.vasp │ │ ├── graphite_1x1.73x4_dis098.vasp │ │ └── graphite_1x1.73x4_dis099.vasp │ ├── grahite_distance.xlsx │ ├── graphite.cif │ ├── graphite_1x1.73x1.vasp │ ├── graphite_1x1.73x4.vasp │ ├── graphite_1x1.73x4_dis100.vasp │ └── paper_distance │ │ ├── graphite_12x12x4_dis05738.vasp │ │ ├── graphite_12x12x4_dis05856.vasp │ │ ├── graphite_12x12x4_dis05916.vasp │ │ ├── graphite_12x12x4_dis07395.vasp │ │ ├── graphite_12x12x4_dis08874.vasp │ │ ├── graphite_12x12x4_dis11832.vasp │ │ ├── graphite_12x12x4_dis17748.vasp │ │ ├── graphite_12x12x4_dis59160.vasp │ │ ├── graphite_1x1.73x4_dis05738.vasp │ │ ├── graphite_1x1.73x4_dis05856.vasp │ │ ├── graphite_1x1.73x4_dis05916.vasp │ │ ├── graphite_1x1.73x4_dis07395.vasp │ │ ├── graphite_1x1.73x4_dis08874.vasp │ │ ├── graphite_1x1.73x4_dis11832.vasp │ │ ├── graphite_1x1.73x4_dis17748.vasp │ │ └── graphite_1x1.73x4_dis59160.vasp ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_He ├── CH.airebo ├── data.ch ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_He_only ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_He_only_MSMPI ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run_msmpi.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_He_seq ├── main │ ├── CH.airebo │ ├── data.ch │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── in.lmp_restart2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── restart_run.bat │ ├── stats.bat │ └── stats.gpl ├── plot_p_vs_wt.gpl ├── run.bat └── run_seq_tps.bat ├── tutorial_7_gcmc_He_seq_MSMPI ├── info.txt ├── main │ ├── CH.airebo │ ├── data.ch │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── in.lmp_restart2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── restart_run.bat │ ├── stats.bat │ └── stats.gpl ├── plot_p_vs_wt.gpl ├── run_msmpi.bat └── run_seq_tps_msmpi.bat ├── tutorial_7_gcmc_N2 ├── CH.airebo ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_N2_only ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_N2_seq ├── main │ ├── CH.airebo │ ├── data.ch │ ├── in.lmp-linux │ ├── in.lmp2 │ ├── plot_energy.gpl │ ├── plot_gcmc.gpl │ ├── restart_run.bat │ ├── stats.bat │ └── stats.gpl ├── plot_p_vs_wt.gpl └── run.bat ├── tutorial_7_gcmc_N2_v2 ├── CH.airebo ├── N2.txt ├── data.ch ├── in.lmp ├── in.lmp_restart ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat ├── tutorial_7_gcmc_N2_v2_graphite ├── CH.airebo ├── N2.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_N2_v2_rattle_graphite ├── CH.airebo ├── N2.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_N2_v3_rattle_graphite ├── CH.airebo ├── N2.txt ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_7_gcmc_N2_v3_rigid_graphite ├── CH.airebo ├── N2.txt ├── cifs │ ├── distance │ │ ├── graphite_1x1.73x4_dis03360.vasp │ │ ├── graphite_1x1.73x4_dis03540.vasp │ │ ├── graphite_1x1.73x4_dis036.vasp │ │ ├── graphite_1x1.73x4_dis037.vasp │ │ ├── graphite_1x1.73x4_dis038.vasp │ │ ├── graphite_1x1.73x4_dis039.vasp │ │ ├── graphite_1x1.73x4_dis040.vasp │ │ ├── graphite_1x1.73x4_dis041.vasp │ │ ├── graphite_1x1.73x4_dis042.vasp │ │ ├── graphite_1x1.73x4_dis043.vasp │ │ ├── graphite_1x1.73x4_dis044.vasp │ │ ├── graphite_1x1.73x4_dis045.vasp │ │ ├── graphite_1x1.73x4_dis046.vasp │ │ ├── graphite_1x1.73x4_dis047.vasp │ │ ├── graphite_1x1.73x4_dis048.vasp │ │ ├── graphite_1x1.73x4_dis049.vasp │ │ ├── graphite_1x1.73x4_dis050.vasp │ │ ├── graphite_1x1.73x4_dis051.vasp │ │ ├── graphite_1x1.73x4_dis052.vasp │ │ ├── graphite_1x1.73x4_dis053.vasp │ │ ├── graphite_1x1.73x4_dis054.vasp │ │ ├── graphite_1x1.73x4_dis055.vasp │ │ ├── graphite_1x1.73x4_dis056.vasp │ │ ├── graphite_1x1.73x4_dis057.vasp │ │ ├── graphite_1x1.73x4_dis058.vasp │ │ ├── graphite_1x1.73x4_dis059.vasp │ │ ├── graphite_1x1.73x4_dis060.vasp │ │ ├── graphite_1x1.73x4_dis061.vasp │ │ ├── graphite_1x1.73x4_dis062.vasp │ │ ├── graphite_1x1.73x4_dis063.vasp │ │ ├── graphite_1x1.73x4_dis064.vasp │ │ ├── graphite_1x1.73x4_dis065.vasp │ │ ├── graphite_1x1.73x4_dis066.vasp │ │ ├── graphite_1x1.73x4_dis067.vasp │ │ ├── graphite_1x1.73x4_dis068.vasp │ │ ├── graphite_1x1.73x4_dis069.vasp │ │ ├── graphite_1x1.73x4_dis070.vasp │ │ ├── graphite_1x1.73x4_dis071.vasp │ │ ├── graphite_1x1.73x4_dis072.vasp │ │ ├── graphite_1x1.73x4_dis073.vasp │ │ ├── graphite_1x1.73x4_dis074.vasp │ │ ├── graphite_1x1.73x4_dis075.vasp │ │ ├── graphite_1x1.73x4_dis076.vasp │ │ ├── graphite_1x1.73x4_dis077.vasp │ │ ├── graphite_1x1.73x4_dis078.vasp │ │ ├── graphite_1x1.73x4_dis079.vasp │ │ ├── graphite_1x1.73x4_dis080.vasp │ │ ├── graphite_1x1.73x4_dis081.vasp │ │ ├── graphite_1x1.73x4_dis082.vasp │ │ ├── graphite_1x1.73x4_dis083.vasp │ │ ├── graphite_1x1.73x4_dis084.vasp │ │ ├── graphite_1x1.73x4_dis085.vasp │ │ ├── graphite_1x1.73x4_dis086.vasp │ │ ├── graphite_1x1.73x4_dis087.vasp │ │ ├── graphite_1x1.73x4_dis088.vasp │ │ ├── graphite_1x1.73x4_dis089.vasp │ │ ├── graphite_1x1.73x4_dis090.vasp │ │ ├── graphite_1x1.73x4_dis091.vasp │ │ ├── graphite_1x1.73x4_dis092.vasp │ │ ├── graphite_1x1.73x4_dis093.vasp │ │ ├── graphite_1x1.73x4_dis094.vasp │ │ ├── graphite_1x1.73x4_dis095.vasp │ │ ├── graphite_1x1.73x4_dis096.vasp │ │ ├── graphite_1x1.73x4_dis097.vasp │ │ ├── graphite_1x1.73x4_dis098.vasp │ │ └── graphite_1x1.73x4_dis099.vasp │ ├── grahite_distance.xlsx │ ├── graphite.cif │ ├── graphite_1x1.73x1.vasp │ ├── graphite_1x1.73x4.vasp │ ├── graphite_1x1.73x4_dis100.vasp │ └── paper_distance │ │ ├── graphite_12x12x4_dis05738.vasp │ │ ├── graphite_12x12x4_dis05856.vasp │ │ ├── graphite_12x12x4_dis05916.vasp │ │ ├── graphite_12x12x4_dis07395.vasp │ │ ├── graphite_12x12x4_dis08874.vasp │ │ ├── graphite_12x12x4_dis11832.vasp │ │ ├── graphite_12x12x4_dis17748.vasp │ │ ├── graphite_12x12x4_dis59160.vasp │ │ ├── graphite_1x1.73x4_dis05738.vasp │ │ ├── graphite_1x1.73x4_dis05856.vasp │ │ ├── graphite_1x1.73x4_dis05916.vasp │ │ ├── graphite_1x1.73x4_dis07395.vasp │ │ ├── graphite_1x1.73x4_dis08874.vasp │ │ ├── graphite_1x1.73x4_dis11832.vasp │ │ ├── graphite_1x1.73x4_dis17748.vasp │ │ └── graphite_1x1.73x4_dis59160.vasp ├── data.c ├── in.lmp ├── plot_energy.gpl ├── plot_gcmc.gpl ├── run.bat ├── stats.bat └── stats.gpl ├── tutorial_8_comb3 ├── data.ch ├── ffield.comb3 ├── in.lmp ├── lib.comb3 ├── plot_energy.gpl ├── plot_msd .gpl ├── plot_rdf_all.gpl ├── plot_rdf_part.gpl └── run.bat ├── tutorial_8_comb3_gcmc_He ├── data.ch ├── ffield.comb3 ├── in.lmp ├── lib.comb3 ├── plot_energy.gpl ├── plot_gcmc.gpl ├── restart_run.bat └── run.bat └── tutorial_8_comb3_gcmc_He_cho ├── data.cho ├── ffield.comb3 ├── 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