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37 changes: 0 additions & 37 deletions source/docs/building-materials/building-a-crystal-slab.md

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23 changes: 0 additions & 23 deletions source/docs/building-materials/crystal-symmetry-perception.md
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Expand Up @@ -6,29 +6,6 @@ Calculation results often specify all atoms and translation vectors, but not the

## Open a Crystal File

![](../../_static/open-a-crystal-file.png)

Here we open an example VASP calculation by opening the POSCAR file.

![](../../_static/media_1340332954652.png)

This example is triclinic, looking for Li / H structures. Note that VASP files do not specify a space group, so it is reported as "Unknown."

![](../../_static/media_1340332967365.png)

We can either set the spacegroup manually, or here, perceive the space group, using the open source spglib code.

![](../../_static/media_1340332976902.png)

We need to set the tolerance, since some atoms may be slightly out of place in Cartesian coordinates.

![](../../_static/media_1340332995909.png)

Our example VASP file isn't very interesting -- the space group is P1.

![](../../_static/media_1340333044109.png)

Here's another example, where the space group is P 1 21 1.

## See Also

Expand Down
5 changes: 3 additions & 2 deletions source/docs/building-materials/index.md
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Expand Up @@ -9,8 +9,9 @@ Avogadro provides tools for building and manipulating crystalline materials, inc
caption: Building Materials
---

crystal-symmetry-perception
reducing-crystals-to-primitive-cells
scaling-crystal-volumes
supercell
crystal-symmetry-perception
molecule-surface-interactions
building-a-polymer-unit-cell
```
46 changes: 0 additions & 46 deletions source/docs/building-materials/molecule-surface-interactions.md
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Expand Up @@ -4,53 +4,7 @@ Beyond building a crystal surface, new features in Avogadro make it easy to cons

## Start with a generated Crystal Surface

![](../../_static/start-with-a-generated-crystal-surface.png)

Generate the desired crystal surface. Avogadro will center the surface cell, aligned in the XY plane, with slab atoms defined below Z = 0. The Slab Builder also leaves a large space along the z-axis to allow insertion of molecules for surface interaction calculations. You can control this padding as indicated above.

## New Window: Create our Molecule

![](../../_static/new-window--create-our-molecule.png)

In a new window, draw the desired molecule, or open a file. Here we consider ethanol.

![](../../_static/media_1332469166966.png)

We will use the "Align Tool" to allow us to rotate and align the molecule with the OH group at the origin, and the molecule aligned along the z-axis.

![](../../_static/media_1332469324737.png)

We will click on the terminal H atom \(which will be translated to the origin\) followed by the carbon atom \(which will define the z-axis of the molecule\).

![](../../_static/media_1332469442064.png)

After defining the atoms \(they will show colored spheres and numbers once selected\), click on the "Align" button to translate and rotate the molecule.

![](../../_static/media_1332469725677.png)

You may wish to alter the current camera view. Choosing View > Align View to Axes will reset the view to project the z-axis of the molecule to point towards you.

![](../../_static/media_1332469784810.png)

Perfect! Now we can copy our ethanol to the surface document.

![](../../_static/media_1332469837440.png)

After copying, we can switch to our surface.

![](../../_static/media_1332470049992.png)

Now we'll paste in the ethanol molecule.

![](../../_static/media_1332470085470.png)

Note that the ethanol is now embedded in the surface, centered as desired. The Manipulate tool has been selected, allow us to translate the molecule as needed.

![](../../_static/media_1340332629038.png)

New in version 1.1 is an option to specify the exact amount to translate or rotate the selection \(i.e., the molecule we just pasted\). Here, we've specified that we want to move the molecule +2.5Å along the z-axis, above the surface, and then we click "Apply" to complete. We could also rotate around the z-axis if the positioning isn't as desired.

![](../../_static/media_1332470208253.png)

Here we have translated the ethanol 2.5 Å above the Ag surface and are ready to submit for a calculation.

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31 changes: 1 addition & 30 deletions source/docs/building-materials/scaling-crystal-volumes.md
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@@ -1,32 +1,3 @@
# Scaling Crystal Cell Volume

Avogadro 1.1 allows you to adjust the volume or spacing of a unit cell.

![](../../_static/media_1340337013909.png)

After creating or opening the crystal \(here ice\), we see the normal unit cell and lattice information. We will now adjust the cell volume.

![](../../_static/media_1340336935090.png)

Before we scale volume, we can either choose to preseve Cartesian coordinates \(which will add empty space to the edges of the unit cell\) or preserve fractional coordinates \(which will symmetrically scale the entire unit cell\). This walk-through will show both.

![](../../_static/media_1340336917161.png)

First we'll scale the cell while preserving Cartesian coordinates.

![](../../_static/media_1340337222403.png)

The units of the volume are determined by your settings \(here Å\). We adjust the volume from the original 389.78Å3, and click "OK."

![](../../_static/media_1340337322190.png)

Here, we've greatly exaggerated the volume, to show the empty space \(arrows\) around the outside of the unit cell boundaries, when preserving Cartesian coordinates. The space group has also changed \(to C 1 m 1\).

![](../../_static/media_1340337494733.png)

If you preserve fractional coordinates, you can scale the unit cell symmetrically.

![](../../_static/media_1340337575679.png)

Note that while the volume is significantly expanded, the space group \(and fractional coordinates\) are retained.

TODO
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