Kinetic Pathways of Ionic Transport in Fast Charging Lithium Titanate Introduction: Fast-charging batteries typically employ electrodes capable of accommodating lithium continuously via solid-solution transformation because they have few kinetic barriers apart from Li+ diffusion. One exception is lithium titanate, an anode that exhibits extraordinary rate capability seemingly inconsistent with its two-phase reaction and slow diffusion within the two phases. Through real-time tracking of Li+ migration using operando electron energy-loss spectroscopy (EELS) along with simulation of the EELS spectra, we observe that the kinetic pathway that enables facile ionic transport in lithium titanate consists of distorted Li polyhedra in metastable intermediate states. Thus, fast-charging electrodes may not be controlled solely by the intrinsic ionic diffusivity of macroscopic phases, but also by the transport via kinetically accessible low-energy landscapes. In order to understand the origin of various EELS spectra features, we simulate EELS spectra using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. We also calculated the minimum energy paths (MEP) and migration energy of Li in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier. The calculation was performed using the nudged elastic band (NEB) method in VASP. Analysis of the VASP outputs was done using scripts from Transition State Tools for VASP (VTST, https://theory.cm.utexas.edu/vtsttools/index.html). We present here the relevant input and output files from the VASP calculations, the python code used to generate EELS spectra from VASP outputs, and the outputs of the VTST scripts that were used to generate MEP plots. In the eels folder, calculations are sorted into subdirectories based on the composition (Li4 for Li4Ti5O12, Li5 for Li5Ti5O12, etc.) and the Li on which the core-hole is being calculated. In the neb folder, calculations are sorted into subdirectories based on the composition (NEB_Li4+x for Li4Ti5O12 with an additional Li, NEB_Li5+x for Li5Ti5O12 with an additional Li, and NEB_Li7-x for Li7Ti5O12 with a Li vacancy). The full MEP in NEB_Li4+x and NEB_Li5+x consist of a number of NEB calculations stitched together, with the full path given in stitched_hops and the individual hops given in separate folders, while the full MEP for NEB_Li7-x can be found using a single NEB calculation. Files: ./eels/eels.py - python code to generate Li K-edge EELS from multiple DFT calculations, should be run inside Li_x folders (i.e. Li4) ./eels/Li4/1/CONTCAR - updated POSCAR file after each calculation (VASP output) for the calculation of the EELS spectra of the 1st Li in the POSCAR in the lowest-energy Li4Ti5O12 configuration ./eels/Li4/1/INCAR - input parameters for VASP (VASP input) ./eels/Li4/1/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/1/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/1/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/1/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/1/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/1/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/2/CONTCAR - updated POSCAR file after each calculation (VASP output) for the calculation of the EELS spectra of the 2nd Li in the POSCAR in the lowest-energy Li4Ti5O12 configuration ./eels/Li4/2/INCAR - input parameters for VASP (VASP input) ./eels/Li4/2/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/2/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/2/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/2/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/2/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/2/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/3/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li4/3/INCAR - input parameters for VASP (VASP input) ./eels/Li4/3/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/3/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/3/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/3/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/3/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/3/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/4/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li4/4/INCAR - input parameters for VASP (VASP input) ./eels/Li4/4/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/4/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/4/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/4/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/4/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/4/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/5/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li4/5/INCAR - input parameters for VASP (VASP input) ./eels/Li4/5/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/5/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/5/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/5/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/5/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/5/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/6/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li4/6/INCAR - input parameters for VASP (VASP input) ./eels/Li4/6/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/6/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/6/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/6/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/6/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/6/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/7/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li4/7/INCAR - input parameters for VASP (VASP input) ./eels/Li4/7/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/7/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/7/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/7/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/7/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/7/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/8/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li4/8/INCAR - input parameters for VASP (VASP input) ./eels/Li4/8/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li4/8/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li4/8/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li4/8/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li4/8/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li4/8/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li4/eels_Li4.pdf - python-generated EELS spectra for the Li4Ti5O12 composition from eels.py ./eels/Li5/1/CONTCAR - updated POSCAR file after each calculation (VASP output) for the calculation of the EELS spectra of the 1st Li in the POSCAR in the lowest-energy Li5Ti5O12 configuration ./eels/Li5/1/INCAR - input parameters for VASP (VASP input) ./eels/Li5/1/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/1/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/1/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/1/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/1/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/1/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/10/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/10/INCAR - input parameters for VASP (VASP input) ./eels/Li5/10/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/10/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/10/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/10/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/10/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/10/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/2/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/2/INCAR - input parameters for VASP (VASP input) ./eels/Li5/2/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/2/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/2/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/2/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/2/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/2/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/3/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/3/INCAR - input parameters for VASP (VASP input) ./eels/Li5/3/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/3/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/3/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/3/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/3/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/3/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/4/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/4/INCAR - input parameters for VASP (VASP input) ./eels/Li5/4/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/4/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/4/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/4/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/4/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/4/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/5/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/5/INCAR - input parameters for VASP (VASP input) ./eels/Li5/5/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/5/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/5/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/5/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/5/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/5/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/6/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/6/INCAR - input parameters for VASP (VASP input) ./eels/Li5/6/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/6/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/6/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/6/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/6/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/6/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/7/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/7/INCAR - input parameters for VASP (VASP input) ./eels/Li5/7/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/7/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/7/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/7/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/7/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/7/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/8/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/8/INCAR - input parameters for VASP (VASP input) ./eels/Li5/8/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/8/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/8/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/8/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/8/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/8/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/9/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li5/9/INCAR - input parameters for VASP (VASP input) ./eels/Li5/9/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li5/9/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li5/9/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li5/9/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li5/9/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li5/9/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li5/eels_Li5.pdf - python-generated EELS spectra for the Li5Ti5O12 composition from eels.py ./eels/Li6/1/CONTCAR - updated POSCAR file after each calculation (VASP output) for the calculation of the EELS spectra of the 1st Li in the POSCAR in the lowest-energy Li6Ti5O12 configuration ./eels/Li6/1/INCAR - input parameters for VASP (VASP input) ./eels/Li6/1/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/1/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/1/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/1/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/1/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/1/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/10/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/10/INCAR - input parameters for VASP (VASP input) ./eels/Li6/10/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/10/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/10/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/10/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/10/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/10/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/11/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/11/INCAR - input parameters for VASP (VASP input) ./eels/Li6/11/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/11/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/11/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/11/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/11/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/11/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/12/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/12/INCAR - input parameters for VASP (VASP input) ./eels/Li6/12/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/12/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/12/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/12/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/12/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/12/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/2/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/2/INCAR - input parameters for VASP (VASP input) ./eels/Li6/2/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/2/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/2/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/2/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/2/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/2/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/3/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/3/INCAR - input parameters for VASP (VASP input) ./eels/Li6/3/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/3/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/3/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/3/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/3/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/3/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/4/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/4/INCAR - input parameters for VASP (VASP input) ./eels/Li6/4/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/4/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/4/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/4/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/4/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/4/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/5/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/5/INCAR - input parameters for VASP (VASP input) ./eels/Li6/5/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/5/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/5/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/5/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/5/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/5/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/6/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/6/INCAR - input parameters for VASP (VASP input) ./eels/Li6/6/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/6/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/6/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/6/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/6/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/6/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/7/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/7/INCAR - input parameters for VASP (VASP input) ./eels/Li6/7/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/7/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/7/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/7/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/7/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/7/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/8/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/8/INCAR - input parameters for VASP (VASP input) ./eels/Li6/8/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/8/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/8/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/8/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/8/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/8/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/9/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li6/9/INCAR - input parameters for VASP (VASP input) ./eels/Li6/9/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li6/9/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li6/9/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li6/9/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li6/9/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li6/9/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li6/eels_Li6.pdf - python-generated EELS spectra for the Li6Ti5O12 composition from eels.py ./eels/Li7/1/CONTCAR - updated POSCAR file after each calculation (VASP output) for the calculation of the EELS spectra of the 1st Li in the POSCAR in the lowest-energy Li7Ti5O12 configuration ./eels/Li7/1/INCAR - input parameters for VASP (VASP input) ./eels/Li7/1/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/1/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/1/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/1/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/1/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/1/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/10/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/10/INCAR - input parameters for VASP (VASP input) ./eels/Li7/10/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/10/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/10/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/10/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/10/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/10/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/11/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/11/INCAR - input parameters for VASP (VASP input) ./eels/Li7/11/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/11/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/11/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/11/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/11/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/11/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/12/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/12/INCAR - input parameters for VASP (VASP input) ./eels/Li7/12/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/12/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/12/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/12/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/12/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/12/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/13/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/13/INCAR - input parameters for VASP (VASP input) ./eels/Li7/13/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/13/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/13/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/13/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/13/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/13/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/14/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/14/INCAR - input parameters for VASP (VASP input) ./eels/Li7/14/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/14/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/14/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/14/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/14/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/14/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/2/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/2/INCAR - input parameters for VASP (VASP input) ./eels/Li7/2/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/2/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/2/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/2/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/2/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/2/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/3/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/3/INCAR - input parameters for VASP (VASP input) ./eels/Li7/3/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/3/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/3/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/3/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/3/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/3/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/4/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/4/INCAR - input parameters for VASP (VASP input) ./eels/Li7/4/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/4/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/4/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/4/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/4/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/4/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/5/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/5/INCAR - input parameters for VASP (VASP input) ./eels/Li7/5/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/5/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/5/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/5/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/5/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/5/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/6/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/6/INCAR - input parameters for VASP (VASP input) ./eels/Li7/6/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/6/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/6/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/6/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/6/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/6/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/7/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/7/INCAR - input parameters for VASP (VASP input) ./eels/Li7/7/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/7/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/7/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/7/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/7/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/7/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/8/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/8/INCAR - input parameters for VASP (VASP input) ./eels/Li7/8/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/8/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/8/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/8/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/8/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/8/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/9/CONTCAR - updated POSCAR file after each calculation (VASP output) ./eels/Li7/9/INCAR - input parameters for VASP (VASP input) ./eels/Li7/9/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./eels/Li7/9/OSZICAR - energies of the structure during relaxation (VASP output) ./eels/Li7/9/OUTCAR.gz - detailed output of VASP run (VASP output) ./eels/Li7/9/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./eels/Li7/9/POTCAR.gz - relevant pseudo-potential information (VASP input) ./eels/Li7/9/vasprun.xml.gz - main output file in XML format, containing all information of the VASP calculation, including the DOS and integrated DOS required for EELS simulation (VASP output) ./eels/Li7/eels_Li7.pdf - python-generated EELS spectra for the Li7Ti5O12 composition from eels.py ./neb/NEB_Li4+x/neb_hop_1/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) for image with index 00 for the first Li hop in the Li4+xTi5O12 configuration ./neb/NEB_Li4+x/neb_hop_1/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_1/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_1/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_1/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_1/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_1/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_1/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li4+x/neb_hop_1/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_1/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_1/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_1/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_1/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_1/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_1/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_1/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_1/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_1/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_1/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_1/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_2/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_2/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li4+x/neb_hop_2/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_2/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_2/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_2/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_2/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_2/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_2/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_2/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_2/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_2/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_2/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_3/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_3/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li4+x/neb_hop_3/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_3/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_3/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_3/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_3/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_3/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_3/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_3/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_3/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_3/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_3/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_4/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_4/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li4+x/neb_hop_4/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_4/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_4/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_4/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_4/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_4/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_4/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_4/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_4/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_4/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_4/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/04/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/04/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/05/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/05/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/05/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/05/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/06/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/06/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_5/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_5/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li4+x/neb_hop_5/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_5/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_5/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li4+x/neb_hop_5/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li4+x/neb_hop_5/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/neb_hop_5/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/neb_hop_5/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/neb_hop_5/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_5/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_5/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li4+x/neb_hop_5/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/00/OUTCAR.back.bz2 ./neb/NEB_Li4+x/stitched_hops/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/04/OUTCAR.back.bz2 ./neb/NEB_Li4+x/stitched_hops/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/05/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/05/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/05/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/05/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/06/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/06/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/06/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/06/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/07/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/07/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/07/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/07/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/08/OUTCAR.back.bz2 ./neb/NEB_Li4+x/stitched_hops/08/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/08/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/09/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/09/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/09/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/09/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/10/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/10/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/10/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/10/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/11/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/11/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/11/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/11/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/12/OUTCAR.back.bz2 ./neb/NEB_Li4+x/stitched_hops/12/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/12/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/13/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/13/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/13/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/13/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/14/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/14/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/14/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/14/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/15/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/15/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/15/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/15/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/16/OUTCAR.back.bz2 ./neb/NEB_Li4+x/stitched_hops/16/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/16/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/17/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/17/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/17/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/17/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/18/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/18/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/18/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/18/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/19/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/19/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/19/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/19/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/20/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/20/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/20/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/20/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/21/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li4+x/stitched_hops/21/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li4+x/stitched_hops/21/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/21/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/22/OUTCAR.back.bz2 ./neb/NEB_Li4+x/stitched_hops/22/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li4+x/stitched_hops/22/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li4+x/stitched_hops/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li4+x/stitched_hops/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li4+x/stitched_hops/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_1/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_1/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_1/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_1/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_1/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_1/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_1/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_1/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_1/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_1/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_1/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_1/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_1/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_1/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_2/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_2/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_2/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_2/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_2/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_2/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_2/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_2/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_2/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_2/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_2/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_2/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_2/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_3/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_3/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_3/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_3/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_3/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_3/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_3/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_3/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_3/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_3/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_3/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_3/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_3/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_4/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_4/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_4/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_4/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_4/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_4/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_4/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_4/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_4/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_4/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_4/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_4/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_4/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_5/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_5/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_5/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_5/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_5/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_5/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_5/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_5/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_5/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_5/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_5/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_5/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_5/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_6/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_6/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_6/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_6/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_6/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_6/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_6/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_6/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_6/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_6/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_6/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_6/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_6/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_7/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_7/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li5+x/neb_hop_7/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_7/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_7/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li5+x/neb_hop_7/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li5+x/neb_hop_7/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/neb_hop_7/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/neb_hop_7/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/neb_hop_7/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_7/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_7/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li5+x/neb_hop_7/vasp-run.out - information about VASP run, including convergence of energies during the calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/05/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/05/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/05/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/05/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/06/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/06/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/06/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/06/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/07/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/07/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/07/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/07/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/08/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/08/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/09/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/09/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/09/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/09/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/10/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/10/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/10/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/10/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/11/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/11/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/11/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/11/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/12/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/12/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/13/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/13/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/13/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/13/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/14/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/14/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/14/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/14/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/15/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/15/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/15/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/15/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/16/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/16/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/17/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/17/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/17/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/17/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/18/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/18/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/18/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/18/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/19/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/19/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/19/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/19/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/20/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/20/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/21/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/21/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/21/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/21/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/22/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/22/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/22/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/22/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/23/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li5+x/stitched_hops/23/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li5+x/stitched_hops/23/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/23/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/24/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li5+x/stitched_hops/24/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li5+x/stitched_hops/exts.dat - location and energy of extrema found along NEB trajectory ./neb/NEB_Li5+x/stitched_hops/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li5+x/stitched_hops/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li5+x/stitched_hops/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li7-x/00/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/00/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/01/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/01/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/01/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/01/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/02/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/02/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/02/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/02/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/03/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/03/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/03/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/03/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/04/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/04/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/04/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/04/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/05/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/05/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/05/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/05/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/06/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/06/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/06/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/06/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/07/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/07/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/07/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/07/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/08/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/08/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li7-x/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li7-x/POTCAR.bz2 - relevant pseudo-potential information (VASP input) ./neb/NEB_Li7-x/final/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/final/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li7-x/final/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li7-x/final/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/final/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/final/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/initial/CONTCAR - updated POSCAR file after each calculation (VASP output) ./neb/NEB_Li7-x/initial/INCAR - input parameters for VASP (VASP input) ./neb/NEB_Li7-x/initial/KPOINTS - 1st Brillouin zone sampling parameter (VASP input) ./neb/NEB_Li7-x/initial/OSZICAR - energies of the structure during relaxation (VASP output) ./neb/NEB_Li7-x/initial/OUTCAR.bz2 - detailed output of VASP run (VASP output) ./neb/NEB_Li7-x/initial/POSCAR - lattice geometry and ionic positions of the structure (VASP input) ./neb/NEB_Li7-x/meps.eps - plot of the minimum energy path, generated using vtst scripts ./neb/NEB_Li7-x/neb.dat - data file containing distance between images, energy of each image, and the force along the band, generated using vtst scripts ./neb/NEB_Li7-x/spline.dat - set of points that describe the spline fitted to the data in the neb.dat to create the mep.eps plot, generated using vtst scripts ./neb/NEB_Li7-x/vasprun.xml.bz2