

In [2]:

    
%matplotlib inline

绘制3D supercell

创建nodes



In [3]:

    
from catplot.grid_components.nodes import Node3D



In [4]:

    
n1 = Node3D([0.0, 0.0, 0.0], color="#0F387A")
n2 = Node3D([0.0, 0.5, 0.5], color="#5A5A5A", size=200, alpha=0.6)
n3 = Node3D([0.5, 0.0, 0.5], color="#5A5A5A", size=200, alpha=0.6)
n4 = Node3D([0.5, 0.5, 0.5], color="#5A5A5A", size=200, alpha=0.3)

创建辅助nodes



In [5]:

    
an1 = Node3D([1.0, 0.0, 0.0], color="#0F387A")
an2 = Node3D([0.0, 1.0, 0.0], color="#0F387A")
an3 = Node3D([0.0, 0.0, 1.0], color="#0F387A")

创建edges



In [6]:

    
from catplot.grid_components.edges import Edge3D



In [7]:

    
ex = Edge3D(n1, an1, width=6)
ey = Edge3D(n1, an2, width=6)
ez = Edge3D(n1, an3, width=6)



In [8]:

    
e1 = Edge3D(n1, n2, color="#5A5A5A")
e2 = Edge3D(n1, n3, color="#5A5A5A")
e3 = Edge3D(n1, n4, color="#5A5A5A")

创建 supercell



In [9]:

    
from catplot.grid_components.supercell import SuperCell3D



In [10]:

    
supercell = SuperCell3D([n1, n2, n3, n4], [ex, ey, ez, e1, e2, e3])

创建3D画布



In [11]:

    
from catplot.grid_components.grid_canvas import Grid3DCanvas



In [12]:

    
canvas = Grid3DCanvas(figsize=(30, 20), dpi=100)

扩展supercell



In [13]:

    
expanded_supercell = supercell.expand(4, 4, 4)

绘制



In [14]:

    
canvas.add_supercell(expanded_supercell)



In [15]:

    
canvas.draw()
canvas.figure









    Out[15]: