Choline based plastic crystals

This repository contains input files for the ab initio MD simulations performed using CP2K, input files for post-processing of ab initio MD trajectories using TRAVIS, cif files generated from single crystal x-ray diffraction experiments, variable-pressure/variable-temperature powder x-ray diffraction patterns collected at the BM01 beamline at the ESRF and heat capacity data.

The CP2K_input_files folder contains two subfolders:

• ChoCo: This contains input files for [choline]₂CoCl₄ system. This further contains two subfolders: monoclinic and orthorhombic. Each subfolder contains the input file nvt.inp and input geometry file geo-opt.xyz required to perform an NVT simulation using CP2K.
• ChoZn: This contains input files for [choline]₂ZnCl₄ system. This further contains two subfolders: monoclinic and orthorhombic. Each subfolder contains the input file nvt.inp and input geometry file geo-opt.xyz required to perform an NVT simulation using CP2K.

The TRAVIS_input_files folder contains input.txt file which can be used with TRAVIS to compute the power spectra of ab initio MD produced atomic trajectories.

The MD_trajectory_movies folder contains videos of ab initio MD trajectories. This further contains two subfolders: ChoCo and ChoZn which contain MD trajectory movies of their monoclinic and orthorhombic phases.

The Cifs folder contains the cif files for [choline]₂CoCl₄ and [choline]₂ZnCl₄ generated from single crystal x-ray diffraction at various temperatures.

The VP-VT PXRD folder contains 2 subfolders:

• ISOTHERMS_GAMMAS: This folder contains five subfolders which contain powder x-ray diffraction patterns collected at various temperatures denoted by the subfolder name. These patterns were collected by cycling from an applied pressure of 100 to 10 MPa and back from 10 to 100 MPa.
• ISOTHERMS_LS: This folder contains three subfolders which contain powder x-ray diffraction patterns collected at various temperatures denoted by the subfolder name. These patterns were collected by cycling from an applied pressure of 10 to 100 MPa and back from 100 to 10 MPa.

The Heat capacity folder contains the heat capacity data for both [choline]₂CoCl₄ and [choline]₂ZnCl₄. The individual .csv files contain both heating and cooling data.