Science Advances

Supplementary Materials

The PDF file includes:

  • Supplementary Text
  • Fig. S1. Rank 1 (XXIII-N70) and form A (XXIII-N85) share a sheet structure (red boxes), in which the molecules are arranged according to the same pattern, but the sheets are stacked differently.
  • Table S1. Relative energies of a benchmark set of structures with small unit cells calculated with different methods.
  • Table S2. Convergence of relative stabilities with basis set and grid settings.
  • Table S3. This table shows the MAD and the maximum absolute deviation (MAX) for all possible relative energies (within a system) from table S1 with regard to PBE0 + MBD calculations with tight settings for basis set and grids.
  • Table S4. Stability ranking for system XXII in kilojoules per mole per molecule.
  • Table S5. Stability ranking for system XXIII in kilojoules per mole per molecule.
  • Table S6. Stability ranking for system XXIV in kilojoules per mole per trimer.
  • Table S7. Stability ranking for system XXV in kilojoules per mole per dimer.
  • Table S8. Stability ranking for system XXVI in kilojoules per mole per molecule.
  • Table S9. Errors of PBE + TS–optimized structures with regard to experimental structures.
  • Table S10. Errors of the thermally expanded structures (corresponding to 300 K within the QHA) with regard to experimental structures.
  • Legend for data S1

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Other Supplementary Material for this manuscript includes the following:

  • Data S1 (.cif format). All PBE + TS–optimized structures (light settings) and the thermally expanded structures for system XXIII.

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