American Mineralogist 82(9-10)913-922

Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study

Michael Haiber, Pietro Ballone, and Michele Parrinello
Supplemental Data

Document AM-97-649

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TRAJECTORIES
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(Note: All trajectory files can be obtained by ftp. These are large files)

Unfortunately this ftp site is no longer functional - please contact the author.

Trajectory files for different systems are given in two different formats:

* a short file:  (name:  *.trj)	
-containing only every 10th step of the run.	
-element symbol, positions and velocities are given.       
 ==> FORMAT1

* a long file:   (name:  *.trj2.Z; compressed)	
-containing every step of the run.        
-only positions are written.
	==> FORMAT2
--------------------------------------------------------------------
FORMAT1:

----
time [fs]
element         coordinates [A]         velocities [A/fs]
(...)        
(56 atoms)
(...)
----
time [fs]
element         coordinates [A]         velocities [A/fs]
(...)        
(56 atoms)
(...)
----
next timestep
(...)

example:
    1.209442
  Mg  4.999755   5.081563   5.053316     .012754   -.004091   -.000569
  Mg  3.032776   7.125328   1.072221     .001313   -.004135   -.005557
(... 14 more Mg...)
   O   .989472   7.145747    .962414    -.000197   -.005644    .002822
   O  7.099973   4.971175   5.020525     .007526   -.005010   -.005622
(... 30 more O...)
  Si   .053248   -.032388   -.056724    -.006235    .001006   -.002472
  Si  6.051909   1.918879   6.064895    -.008029    .010982   -.001663
(... 6 more Si...)
    2.418884
  Mg  5.016122   5.076274   5.052615     .014286   -.004638   -.000591
  Mg  3.034289   7.120387   1.065221     .001203   -.004047   -.006016
(...)
--------------------------------------------------------------------
FORMAT2:

----
stepnummer
coordinates [A]
(...)
        (56 atoms)
(...)
----
stepnummer
coordinates [A]
 (...)        
(56 atoms)
(...)
----
next timestep
(...)
example: 0
  4.999755   5.081563   5.053316
  3.032776   7.125328   1.072221
(... 54 more atoms ...)
(... next step)
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