This folder contains all data generated using GASP software.
GASP code is free for academics, please contact Dr. Stephen Wells on s.a.wells@bath.ac.uk
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Flexibility Window : this includes GASP input and ouput files for the K-LTL flexibility window search, given in the order in which they are carried out.
LTL_P1.cif is used as the ambient starting structure with a hexagonal unit cell
1_LTL-geometric-relaxation.inp : input file for a geometric relaxation in GASP, using 1_LTL_P1.cif as starting structure with 1_LTL_P1.bonding file.
2_LTL_windowsearch.inp : input file for a flexibility window edge search in GASP, using the relaxed structure, 2_LTL_relaxed.cif, as starting point.
3_Flexibility_Window_Edges.txt : GASP ouput showing a and c unit cell parameters defining the window edges from an initial search
4_LTL_gradualsearch.inp : GASP input file for subsequent FW edge searches. a a c in this file are replaced by cell parameters at the window edges.
4_FW_grad_LTL.txt - GASP ouput showing a and c unit cell parameters generated within the FW from the previous "gradual search". These positions are then used as subsequent "starting points" for futher window edge searches
FW GASP_Output.txt - GASP output showing all flexibility window edges calculated from all searches. The a and c parameters can be plotted to show the theoretical flexibility window defined in 2D hexagonal unit cell space.
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Polyhedral Rotations : this includes input and output files using the polycomp utility in GASP
.pol files are generated from GASP, showing framework TO4 geometries for K-LTL at each pressure point
X_Compared_to_ambient_F : GASP output files comparing TO4 geometries at each pressure point (where X = 0.19 to 1.71 GPa) to the ambient, empty K-LTL structure, when compressed in Fluorinert
Y_Compared_to_0.29_ME : GASP output files comparing TO4 geometries at each pressure point (where Y = 0.29 to 2.89 GPa) to the filled K-LTL structure at 0.29 GPa, when compressed in penetrating meth:eth
The last 5 columns in this file show
Rx Ry Rz ModR InDegrees
This describes the atomic differences between high pressure and ambient structures, quantied in terms of tetrahedral rotations around an axis, described by a vector with Rx, Ry, and Rz components.
The magnitude of each TO4 rotation around the axis is given in radians (ModR) and degrees (InDegrees).
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Simulated high-pressure structures : this contains all of the data for high-pressure simulations in GASP
.inp files : these are the input files used to simulate relaxed K-LTL structures at each experimental pressure point.
Experimental cell parameters, calculated from LeBail fitting, are used for the "new cell" input.
LTL_f_X.cif : simulated high-pressure structures from GASP using Fluorinert data (where X = 0.19 to 4.15 GPa)
LTL_ME_Y.cif : simulated high-pressure structures from GASP using meth:eth data (where Y = 0.29 to 3.32 GPa)
Structures are calculated using T-O bond lengths of
1.65 Angstroms (In window)
1.63 and 1.60 Angstroms (Out window)
Theoretical structures are also simulated at the flexibility window edges
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Structural analysis : all output files from GASP giving bond angles, bond lengths and polyhedral analysis at each pressure point