Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
StianRamsnes`MaXrd`
ExportCrystalData |
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Details and Options
Examples
(3)
Basic Examples
(2)
In[1]:=
tempFile=FileNameJoin[{$TemporaryDirectory,"test.stru"}];
["DISCUS","Ice",tempFile];Style[Import@tempFile,11]
 | ExportCrystalData |
Out[1]=
title Icespcgr P63cmcell 7.82 7.82 7.36 90. 90. 120.ncell 1, 1, 1, 5atomsO 0.333300 0.000000 0.062500 0.000000 O 0.666700 0.000000 0.937500 0.000000 H 0.333300 0.000000 0.174000 0.000000 H 0.438000 0.000000 0.026000 0.000000 H 0.772000 0.105000 0.975000 0.000000
In[1]:=
files=
["DIFFUSE","Ice","~/Desktop","hk0",5.5,"N",{500,500}]
| ExportCrystalData |
Out[1]=
{~/Desktop/diffuse_input1_crystal.txt,~/Desktop/diffuse_input2_setup.txt}
In[2]:=
Style[Import@Last@files,8]
Out[2]=
Ice ! Header or structure label12645, 9676 ! Random number seeds7.82 7.82 7.36 0.00000 0.00000 -0.50000 ! Cell coord's; angles are cos(ang)1 1 1 ! Size of crystal simulation (unit cells)Y ! Periodic Boundary? 11.0000, 4.0263, 0. ! Origin of volume 11.0000, -15.0263, 0., 500 ! u-axis (bottom right) and image x-dimension -11.0000, 15.0263, 0., 500 ! v-axis (top left) and image y-dimension 11.0000, 4.0263, 0., 1 ! w-axis (top right) and image z-dimension3.0 ! sin(theta)/lambda maximum1 1 1 ! Lot size1 ! Number of lots5 ! Number of atom sites per cell2 ! Number of different atom types (list of sc.coef's below)N ! Subtract average lattice? ('N', 'e', 'E' or 'Y')'O'3.0485,13.2771,2.2868,5.70111.5463,0.3239,0.867,32.9089,0.25080.0,0.0'H'0.493002,10.5109,0.322912,26.12570.140191,3.14236,0.04081,57.7997,0.0030380.0,0.0
Options
(1)
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