feature/SOF-7512 Step Pt tutorial #306
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VsevolodX
commented
Dec 29, 2024
VsevolodX
commented
- feat: add Pt step tutorial (claude)
- update: human touch + mkdocs
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| 1. Creating a Pt(211) surface which inherently contains steps | ||
| 2. Creating a terrace step on a Pt(111) surface using the TerraceSlabDefectBuilder | ||
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| ## Method 1: Creating Pt(211) Step Surface |
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- Method I: Create Pt(211) Surface.
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| ## Method 2: Creating Terrace Step on Pt(111) |
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- Method II: Create Terrace Step Defect on Pt(111).
| PIVOT_COORDINATE = [0.5, 0.5, 0.5] # Point the cutting plane passes through, in crystal coordinates | ||
| NUMBER_OF_ADDED_LAYERS = 1 # Height of terrace in atomic layers | ||
| USE_CARTESIAN_COORDINATES = False # Use cartesian instead of crystal coordinates | ||
| ROTATE_TO_MATCH_PBC = True # Rotate to match periodic boundary conditions |
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Let's move comments to lines above
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| Run the notebook to create the Pt(111) surface with a terrace step. | ||
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Let's include repetitions in the visual
timurbazhirov
approved these changes
Dec 30, 2024
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