Pistack polymorphs (mol=25 atoms, total energies by PBE-D3paw900, band structure parameters* by CAM-B3LYPp2p): --------------------------------------------- dE EGX dEG meV/mol eV eV --------------------------------------------- CAaac 0 2.23 0.50 AAaac 7 2.35 0.13 BAab 12 2.31 0.76 CAab 12 2.01 0.05 CBaac 15 2.11 0.38 CAaac+aac 25 BDa 28 2.29 0.13 also amorphous** DAaac 31 2.53 0.54 BAaac 36 2.49 0.74 CAabab 43 1.94 0.32 BBaac 44 2.19 0.29 BAacc 46 CBab 55 BAa 56 BAa-min2 59 BDab 60 BBa 64 CBabab 70 BCa 78 ABaac 105 1.94 0.31 CA 105 2.07 0.48 C 113 2.46 0.49 also amorphous CBb 116 CAb 118 CAa 127 CCa 137 B 150 also amorphous CDa 153 CBa 169 also amorphous AAa 181 ---crystals--------------------------------------------------- iL -1.4 fully relaxed interdigitated i 0 2.29 0.13 monoclinic interdigitated CA 86 2.19 0.40 Dudenko's structure relaxes to CA C 127 2.46 0.52 -------------------------------------------------------------- * EGX=E1(X)-E1(Gamma), dEG=E1(Gamma)-E2(Gamma), where numbers enumerate eigenergies from top of VB **Only 4 polymorphs with ordered backbone and disordered side chains can be obtained by melt-quench above 300K with force field [Moreno10]