DATA AVAILABILITY
        FOR "Chemical stability of hydrogen boride nanosheets in water"

DESCRIPTION
        This record contains the crystal structure of the optimized models used in the article.
        The models were optimized using the quantum espresso code. 
        Additionally, input files for some representative systems are included. 
        For more information and discussion on the data, visit the article. 

FILE TYPE
        .xsf                            XCrySDen Structure File

FILENAME AND DESCRIPTION

        ./crystal_structure

                unit_pbe [unit_vdw]                             The unit cell of hydrogen boride sheet using PBE functional [rev-vdW-DF2 functional]
                
                pristine_pbe [pristine_vdw]                     A 4x4 super cell of hydrogen boride sheet using PBE functional [rev-vdW-DF2 functional]

                Hvacant_pbe [Hvacant_vdw]                       A 4x4 super cell of hydrogen boride sheet with Hydrogen vacancy defect
                                                                using PBE functional [rev-vdW-DF2 functional]

                Bvacant_pbe [Bvacant_vdw]                       A 4x4 super cell of hydrogen boride sheet with Boron vacancy defect
                                                                using PBE functional [rev-vdW-DF2 functional]

                water_pristine_pbe [water_pristine_vdw]         Water adsorbed on a hydrogen boride sheet using PBE functional [rev-vdW-DF2 functional]

                water_Hvacant_pbe [water_Hvacant_vdw]           Water adsorbed on a hydrogen boride sheet with Hydrogen vacancy defect
                                                                using PBE functional [rev-vdW-DF2 functional]
                                                        
                water_Bvacant_pbe [water_Bvacant_vdw]           Water adsorbed on a hydrogen boride sheet with Boron vacancy defect
                                                                using PBE functional [rev-vdW-DF2 functional]

        ./calculations

                inp.pristine.scf                                Input file for pristine_pbe
                
                inp.Hvacant.scf                                 Input file for Hvacant_pbe

                inp.Bvacant.scf                                 Input file for Bvacant_pbe

                inp.water_pristine.scf                          Input file for water_pristine_pbe

                inp.water_Hvacant.scf                           Input file for water_Hvacant_pbe

                inp.water_Bvacant.scf                           Input file for water_Bvacant_pbe