

In [1]:

    
%matplotlib inline

绘制TiO2 (110) 面



In [2]:

    
from catplot.grid_components.nodes import Node2D
from catplot.grid_components.edges import Edge2D
nodes, edges = [], []



In [3]:

    
ti = Node2D([0.0, 0.0], size=800, color="#6D6E70", alpha=0.8, zorder=1)
o = Node2D([0.0, 0.0], size=800, color="#E35858", alpha=0.8, zorder=1)

Ti nodes



In [4]:

    
t1 = ti.clone()
t2 = ti.clone([0.5, 1.0])



In [5]:

    
nodes.extend([t1, t2])

O nodes



In [6]:

    
from math import sqrt
o1 = o.clone([0.0, 1.0])
o2 = o.clone([0.5, 0.5/sqrt(3)])
o3 = o.clone([0.5, 2.-0.5/sqrt(3)])



In [7]:

    
nodes.extend([o1, o2, o3])

辅助nodes



In [8]:

    
n1 = Node2D([0.0, 2.0])
n2 = Node2D([1.0, 2.0])
n3 = Node2D([1.0, 1.0])
n4 = Node2D([1.0, 0.0])

Edges



In [9]:

    
e1 = Edge2D(t1, n4, width=5)
e2 = Edge2D(o2, t1, width=5)
e3 = Edge2D(o2, n4, width=5)
e4 = Edge2D(t2, n3, width=5)
e5 = Edge2D(t2, o1, width=5)
e6 = Edge2D(o3, t2, width=5)
e9 = Edge2D(o2, t2, width=5)
e7 = Edge2D(o3, n1, width=5)
e8 = Edge2D(o3, n2, width=5)



In [10]:

    
edges.extend([e1, e2, e3, e4, e5, e6, e7, e8, e9])

绘制



In [11]:

    
from catplot.grid_components.supercell import SuperCell2D



In [12]:

    
supercell = SuperCell2D(nodes, edges)



In [13]:

    
from catplot.grid_components.grid_canvas import Grid2DCanvas



In [14]:

    
canvas = Grid2DCanvas()



In [15]:

    
canvas.add_supercell(supercell)



In [16]:

    
canvas.draw()
canvas.figure









    Out[16]:

扩展



In [17]:

    
expanded_supercell = supercell.expand(5, 3, cell_vectors=[[1.0, 0.0], [0.0, 2.0]])



In [18]:

    
canvas_big = Grid2DCanvas(figsize=(30, 20), dpi=60)
canvas_big.add_supercell(expanded_supercell)



In [19]:

    
canvas_big.draw()
canvas_big.figure









    Out[19]: