Input files used for the tutorials of the calorine package

This record contains input files that are used in the notebooks and examples included in the documentation of the calorine package. These files have been compiled from several different sources as referenced in the tables below. NEP models File Source nep-PbTe.txt https://zenodo.org/records/10108287Opens in a new tab nep-CsPbI3-SCAN.txt https://zenodo.org/records/8014365/files/nep-CsPbCl3-SCAN.txtOpens in a new tab nep-graphite-CX.txt https://zenodo.org/records/7811021/files/nep-C-CX.txtOpens in a new tab nep-dipole-PTAF.txt https://zenodo.org/records/10255268Opens in a new tab Structures File Source CsPbI3-cubic-Pm-3m.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-cubic-Pm-3m.xyzOpens in a new tab CsPbI3-delta-Pnma.xyz https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-delta-Pnma.xyzOpens in a new tab CsPbI3-orthorhombic-Pnma.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-orthorhombic-Pnma.xyzOpens in a new tab CsPbI3-tetragonal-I4mcm.xyz https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-tetragonal-I4mcm.xyzOpens in a new tab CsPbI3-tetragonal-P4mbm.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-tetragonal-P4mbm.xyzOpens in a new tab graphite-prim.xyz n/a PTAF-monomer.xyz n/a