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/10108287Öppnas i en ny tabb nep-CsPbI3-SCAN.txt https://zenodo.org/records/8014365/files/nep-CsPbCl3-SCAN.txtÖppnas i en ny tabb nep-graphite-CX.txt https://zenodo.org/records/7811021/files/nep-C-CX.txtÖppnas i en ny tabb nep-dipole-PTAF.txt https://zenodo.org/records/10255268Öppnas i en ny tabb Structures File Source CsPbI3-cubic-Pm-3m.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-cubic-Pm-3m.xyzÖppnas i en ny tabb CsPbI3-delta-Pnma.xyz https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-delta-Pnma.xyzÖppnas i en ny tabb CsPbI3-orthorhombic-Pnma.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-orthorhombic-Pnma.xyzÖppnas i en ny tabb CsPbI3-tetragonal-I4mcm.xyz https://zenodo.org/records/8014365/files/CsPbCl3-SCAN-tetragonal-I4mcm.xyzÖppnas i en ny tabb CsPbI3-tetragonal-P4mbm.xyz https://zenodo.org/records/8014365/files/CsPbBr3-SCAN-tetragonal-P4mbm.xyzÖppnas i en ny tabb graphite-prim.xyz n/a PTAF-monomer.xyz n/a