P3HT

• Core data
• Conformers (xyz+out), from Ref.[Zhugayevych18]
• Polymorphs (xyz+out), see Ref.[Zhugayevych18]

Individual files

• cryst-i: xyz, cif, freq, Hdat, Htab, Hlog, bands
• cryst-C: xyz, cif, freq, Hdat, Htab, Hlog, bands
• cryst-CA: xyz, cif, freq, Hdat, Htab, Hlog, bands
• pistack-AAaac: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-ABaac: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-BAaac: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-BAab: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-BBaac: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-BDa: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-C: xyz, cif, freq, MD, Hdat, Htab, Hlog, bands
• pistack-CA: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-CAaac: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-CAab: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-CAabab: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-CBaac: xyz, cif, Hdat, Htab, Hlog, bands
• pistack-DAaac: xyz, cif, Hdat, Htab, Hlog, bands