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The folder "STRUCTURES" contains, for each phase (= tLGPO, oLGPO, tLGPS, oLGPS):
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- file "A_AtomPos_CelVec_GammaVcRel.dat" = structure of the supercell (atomic positions and cell) of phase A after relaxing atomic positions and cell vectors at Gamma.
- file "A_AtomPos_CelVec_???VcRel.dat" = structure of the supercell (atomic positions and cell) of phase A after relaxing atomic positions and cell vectors at a converged ??? grid of k-points (??? = 343 for the orthorhombic structures, ??? = 444 for the tetragonal structures).





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The folder "TRAJECTORIES" contains details (CP trajectory files "LGPO.evp", "LGPO.cel", "LGPO.pos") of the NVT, NVE and NPT trajectories of tLGPO, oLGPO, tLGPS, oLGPS at the given temperatures studied in the record. In particular:
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- files "evp":
column  1: MD step 
column  2: time(ps)
column  3: kinetic energy of the electronic wavefunctions (Hartree)
column  4: temperature of the cell (K)
column  5: temperature of the ions (K)
column  6: total energy (Hartree)
column  7: enthalpy (Hartree)
column  8: total energy + kinetic energy of the ions (Hartree)
column  9: total energy + kinetic energy of the ions + kinetic energy of the electronic wavefunctions + kinetic energy of the thermostat + interaction energy with the thermostat (Hartree)
column 10: volume (a.u.)
column 11: pressure (GPa)

- files "cel":
The cell of the system at each MD step and time, as {a, b, c} as column vectors, in a.u.

- files "pos":
The ionic positions, in a.u., at each MD step and time, listed as follows:
for tLGPO:
- 20 Li ions
-  2 Ge ions
-  4  P ions
- 24  O ions
for oLGPO:
- 40 Li ions
-  4 Ge ions
-  8  P ions
- 48  O ions
for tLGPS:
- 20 Li ions
-  2 Ge ions
-  4  P ions
- 24  S ions
for oLGPS:
- 40 Li ions
-  4 Ge ions
-  8  P ions
- 48  S ions

- files "vel":
The ionic velocities, in a.u., at each MD step and time, listed as explained above for the ionic positions.

For the NVE trajectories, we also provide a file, "temp_ave_*K-NVE.dat", that contains the number of step of the simulation and the average temperature from the NVE run at temperature * Kelvin. This average temperature will be the one reported for that run in the corresponding Arrhenius plot (conductivity times temperature versus 1000 times inverse temperature) to compare with NVT simulations.