I have a macro for saving phase details such as lattice parameters, rwp, gof, etc. defined as below.
I want a way to save the standard error and deviations in each lattice parameter for example I want to store the lattice parameter as a = 3.122(5). How do I go about doing this?
`'---------------------------------[Macro_Save_Phase_Details]----------------------
macro Editor (file)
{
for strs
{
out file append load out_record out_fmt out_eqn
{
"CIF_Phase_ID %11.5f\n" = CIF_PHASE_ID;
"Phase name %s\n" = Get(phase_name);
"Weight percent %11.5f\n" = Get(weight_percent);
"Volume %11.5f\n" = Get(cell_volume);
"a [Å] %11.5f\n" = Get(a);
"b [Å] %11.5f\n" = Get(b);
"c [Å] %11.5f\n" = Get(c);
"r_wp %11.5f\n" = Get(r_wp);
"r_exp %11.5f\n" = Get(r_exp);
"gof %11.5f\n" = Get(gof);
}
}
}`
This saves the phase details as follows:
CIF_Phase_ID 1.00000
Phase name X
Weight percent 73.85866
Volume 124.20453
a [Å] 3.20044
b [Å] 3.20044
c [Å] 14.00190
r_wp 14.28929
r_exp 0.57056
gof 25.04419
CIF_Phase_ID 2.00000
Phase name Y
Weight percent 13.50617
Volume 87.98090
a [Å] 4.44764
b [Å] 4.44764
c [Å] 4.44764
r_wp 14.28929
r_exp 0.57056
gof 25.04419
CIF_Phase_ID 3.00000
Phase name NbO
Weight percent 6.49237
Volume 74.61374
a [Å] 4.20991
b [Å] 4.20991
c [Å] 4.20991
r_wp 14.28929
r_exp 0.57056
gof 25.04419
CIF_Phase_ID 4.00000
Phase name Z
Weight percent 6.14280
Volume 342.83408
a [Å] 4.94570
b [Å] 4.94570
c [Å] 16.18446
r_wp 14.28929
r_exp 0.57056
gof 25.04419