notebook change (356ab32c) · Commits · 郑智淋 / GB_code

Usage_of_GB_code.ipynb

+109 −151

Original line number	Diff line number	Diff line
		@@ -2,7 +2,7 @@
		"cells": [
		{
		"cell_type": "code",
		"execution_count": 1,
		"execution_count": 16,
		"metadata": {},
		"outputs": [],
		"source": [
		@@ -31,7 +31,7 @@
		},
		{
		"cell_type": "code",
		"execution_count": 2,
		"execution_count": 30,
		"metadata": {},
		"outputs": [
		{
		@@ -39,18 +39,23 @@
		"output_type": "stream",
		"text": [
		"Sigma: 1 Theta: 0.00 \n",
		"Sigma: 11 Theta: 129.52 \n",
		"Sigma: 17 Theta: 93.37 \n",
		"Sigma: 19 Theta: 153.47 \n",
		"Sigma: 27 Theta: 70.53 \n",
		"Sigma: 41 Theta: 55.88 \n",
		"Sigma: 43 Theta: 80.63 \n"
		"Sigma: 5 Theta: 101.54 \n",
		"Sigma: 7 Theta: 135.58 \n",
		"Sigma: 11 Theta: 62.96 \n",
		"Sigma: 15 Theta: 78.46 \n",
		"Sigma: 21 Theta: 44.42 \n",
		"Sigma: 25 Theta: 156.93 \n",
		"Sigma: 29 Theta: 149.55 \n",
		"Sigma: 31 Theta: 52.20 \n",
		"Sigma: 33 Theta: 117.04 \n",
		"Sigma: 35 Theta: 34.05 \n",
		"Sigma: 49 Theta: 88.83 \n"
		]
		}
		],
		"source": [
		"# for example: [1, 0, 0], [1, 1, 0] or [1, 1, 1]\n",
		"axis = np.array([1, 1, 4])\n",
		"axis = np.array([1, 1, 2])\n",
		"\n",
		"# list Sigma boundaries < 50\n",
		"csl.print_list(axis,50)\n"
		@@ -65,29 +70,29 @@
		},
		{
		"cell_type": "code",
		"execution_count": 3,
		"execution_count": 31,
		"metadata": {},
		"outputs": [
		{
		"name": "stdout",
		"output_type": "stream",
		"text": [
		"Angle: 153.4746479833903 \n",
		" Sigma: 19 \n",
		"Angle: 44.41530859719297 \n",
		" Sigma: 21 \n",
		" Minimal cells: \n",
		" [[ 0 -1 1]\n",
		" [-3 1 1]\n",
		" [ 2 1 4]] \n",
		" [[ 2 1 1]\n",
		" [ 3 -1 1]\n",
		" [ 0 1 4]] \n",
		" [[ 2 2 1]\n",
		" [-4 1 1]\n",
		" [ 1 0 2]] \n",
		" [[ 4 1 1]\n",
		" [-2 2 1]\n",
		" [-1 0 2]] \n",
		"\n"
		]
		}
		],
		"source": [
		"# pick a sigma for this axis, ex: 19.\n",
		"sigma = 19\n",
		"sigma = 21\n",
		"\n",
		"theta, m, n = csl.get_theta_m_n_list(axis,sigma)[0]\n",
		"\n",
		@@ -110,7 +115,7 @@
		},
		{
		"cell_type": "code",
		"execution_count": 15,
		"execution_count": 32,
		"metadata": {},
		"outputs": [
		{
		@@ -142,32 +147,32 @@
		" <tbody>\n",
		" <tr>\n",
		" <th>0</th>\n",
		" <td>[1, -1, -1]</td>\n",
		" <td>[-1, 1, -1]</td>\n",
		" <td>[-2, -1, 0]</td>\n",
		" <td>[-1, -2, 0]</td>\n",
		" <td>Mixed</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>1</th>\n",
		" <td>[0, -3, 2]</td>\n",
		" <td>[2, 3, 0]</td>\n",
		" <td>Mixed</td>\n",
		" <td>[2, -4, 1]</td>\n",
		" <td>[4, -2, -1]</td>\n",
		" <td>Symmetric Tilt</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>2</th>\n",
		" <td>[-1, 1, 1]</td>\n",
		" <td>[1, -1, 1]</td>\n",
		" <td>Mixed</td>\n",
		" <td>[1, 1, 2]</td>\n",
		" <td>[1, 1, 2]</td>\n",
		" <td>Twist</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>3</th>\n",
		" <td>[0, 3, -2]</td>\n",
		" <td>[-2, -3, 0]</td>\n",
		" <td>[2, 1, 0]</td>\n",
		" <td>[1, 2, 0]</td>\n",
		" <td>Mixed</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>4</th>\n",
		" <td>[-1, -1, -4]</td>\n",
		" <td>[-1, -1, -4]</td>\n",
		" <td>[-1, -1, -2]</td>\n",
		" <td>[-1, -1, -2]</td>\n",
		" <td>Twist</td>\n",
		" </tr>\n",
		" </tbody>\n",
		@@ -176,21 +181,21 @@
		],
		"text/plain": [
		" GB1 GB2 Type\n",
		"0 [1, -1, -1] [-1, 1, -1] Mixed\n",
		"1 [0, -3, 2] [2, 3, 0] Mixed\n",
		"2 [-1, 1, 1] [1, -1, 1] Mixed\n",
		"3 [0, 3, -2] [-2, -3, 0] Mixed\n",
		"4 [-1, -1, -4] [-1, -1, -4] Twist"
		"0 [-2, -1, 0] [-1, -2, 0] Mixed\n",
		"1 [2, -4, 1] [4, -2, -1] Symmetric Tilt\n",
		"2 [1, 1, 2] [1, 1, 2] Twist\n",
		"3 [2, 1, 0] [1, 2, 0] Mixed\n",
		"4 [-1, -1, -2] [-1, -1, -2] Twist"
		]
		},
		"execution_count": 15,
		"execution_count": 32,
		"metadata": {},
		"output_type": "execute_result"
		}
		],
		"source": [
		"# the higher the limit the higher the indices of GB planes produced.\n",
		"lim = 8\n",
		"lim = 3\n",
		"\n",
		"V1, V2, M, Gb = csl.Create_Possible_GB_Plane_List(axis, m,n,lim)\n",
		"\n",
		@@ -217,7 +222,7 @@
		},
		{
		"cell_type": "code",
		"execution_count": 16,
		"execution_count": 33,
		"metadata": {},
		"outputs": [
		{
		@@ -248,15 +253,15 @@
		" </thead>\n",
		" <tbody>\n",
		" <tr>\n",
		" <th>78</th>\n",
		" <td>[-3, -5, 2]</td>\n",
		" <td>[5, 3, -2]</td>\n",
		" <th>1</th>\n",
		" <td>[2, -4, 1]</td>\n",
		" <td>[4, -2, -1]</td>\n",
		" <td>Symmetric Tilt</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>91</th>\n",
		" <td>[3, 5, -2]</td>\n",
		" <td>[-5, -3, 2]</td>\n",
		" <th>5</th>\n",
		" <td>[-2, 4, -1]</td>\n",
		" <td>[-4, 2, 1]</td>\n",
		" <td>Symmetric Tilt</td>\n",
		" </tr>\n",
		" </tbody>\n",
		@@ -265,11 +270,11 @@
		],
		"text/plain": [
		" GB1 GB2 Type\n",
		"78 [-3, -5, 2] [5, 3, -2] Symmetric Tilt\n",
		"91 [3, 5, -2] [-5, -3, 2] Symmetric Tilt"
		"1 [2, -4, 1] [4, -2, -1] Symmetric Tilt\n",
		"5 [-2, 4, -1] [-4, 2, 1] Symmetric Tilt"
		]
		},
		"execution_count": 16,
		"execution_count": 33,
		"metadata": {},
		"output_type": "execute_result"
		}
		@@ -292,7 +297,7 @@
		},
		{
		"cell_type": "code",
		"execution_count": 17,
		"execution_count": 36,
		"metadata": {},
		"outputs": [],
		"source": [
		@@ -304,7 +309,7 @@
		},
		{
		"cell_type": "code",
		"execution_count": 18,
		"execution_count": 40,
		"metadata": {},
		"outputs": [
		{
		@@ -336,102 +341,60 @@
		" </thead>\n",
		" <tbody>\n",
		" <tr>\n",
		" <th>0</th>\n",
		" <td>[1, -1, -1]</td>\n",
		" <td>[-1, 1, -1]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>2</th>\n",
		" <td>[-1, 1, 1]</td>\n",
		" <td>[1, -1, 1]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>20</th>\n",
		" <td>[-2, 3, -5]</td>\n",
		" <td>[-2, -5, -3]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>21</th>\n",
		" <td>[2, -3, 5]</td>\n",
		" <td>[2, 5, 3]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>78</th>\n",
		" <td>[-3, -5, 2]</td>\n",
		" <td>[5, 3, -2]</td>\n",
		" <td>Symmetric Tilt</td>\n",
		" <td>228.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>91</th>\n",
		" <td>[3, 5, -2]</td>\n",
		" <td>[-5, -3, 2]</td>\n",
		" <td>Symmetric Tilt</td>\n",
		" <td>228.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>107</th>\n",
		" <td>[-1, -8, 7]</td>\n",
		" <td>[7, 8, 1]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <td>[1, 1, 2]</td>\n",
		" <td>[1, 1, 2]</td>\n",
		" <td>Twist</td>\n",
		" <td>84.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>119</th>\n",
		" <td>[1, 8, -7]</td>\n",
		" <td>[-7, -8, -1]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>4</th>\n",
		" <td>[-1, -1, -2]</td>\n",
		" <td>[-1, -1, -2]</td>\n",
		" <td>Twist</td>\n",
		" <td>84.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>197</th>\n",
		" <td>[5, 2, 3]</td>\n",
		" <td>[-3, 2, 5]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>35</th>\n",
		" <td>[-3, -1, 2]</td>\n",
		" <td>[-1, -3, 2]</td>\n",
		" <td>Tilt</td>\n",
		" <td>84.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>212</th>\n",
		" <td>[-5, -2, -3]</td>\n",
		" <td>[3, -2, -5]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>38</th>\n",
		" <td>[3, 1, -2]</td>\n",
		" <td>[1, 3, -2]</td>\n",
		" <td>Tilt</td>\n",
		" <td>84.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>386</th>\n",
		" <td>[7, -1, 8]</td>\n",
		" <td>[-1, 7, 8]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>50</th>\n",
		" <td>[5, -3, -1]</td>\n",
		" <td>[5, 1, -3]</td>\n",
		" <td>Tilt</td>\n",
		" <td>420.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>394</th>\n",
		" <td>[-7, 1, -8]</td>\n",
		" <td>[1, -7, -8]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>57</th>\n",
		" <td>[1, 5, -3]</td>\n",
		" <td>[-3, 5, -1]</td>\n",
		" <td>Tilt</td>\n",
		" <td>420.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>1014</th>\n",
		" <td>[-8, -7, -1]</td>\n",
		" <td>[8, 1, -7]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>65</th>\n",
		" <td>[-5, 3, 1]</td>\n",
		" <td>[-5, -1, 3]</td>\n",
		" <td>Tilt</td>\n",
		" <td>420.0</td>\n",
		" </tr>\n",
		" <tr>\n",
		" <th>1033</th>\n",
		" <td>[8, 7, 1]</td>\n",
		" <td>[-8, -1, 7]</td>\n",
		" <td>Mixed</td>\n",
		" <td>228.0</td>\n",
		" <th>70</th>\n",
		" <td>[-1, -5, 3]</td>\n",
		" <td>[3, -5, 1]</td>\n",
		" <td>Tilt</td>\n",
		" <td>420.0</td>\n",
		" </tr>\n",
		" </tbody>\n",
		"</table>\n",
		@@ -439,31 +402,26 @@
		],
		"text/plain": [
		" GB1 GB2 Type Number\n",
		"0 [1, -1, -1] [-1, 1, -1] Mixed 228.0\n",
		"2 [-1, 1, 1] [1, -1, 1] Mixed 228.0\n",
		"20 [-2, 3, -5] [-2, -5, -3] Mixed 228.0\n",
		"21 [2, -3, 5] [2, 5, 3] Mixed 228.0\n",
		"78 [-3, -5, 2] [5, 3, -2] Symmetric Tilt 228.0\n",
		"91 [3, 5, -2] [-5, -3, 2] Symmetric Tilt 228.0\n",
		"107 [-1, -8, 7] [7, 8, 1] Mixed 228.0\n",
		"119 [1, 8, -7] [-7, -8, -1] Mixed 228.0\n",
		"197 [5, 2, 3] [-3, 2, 5] Mixed 228.0\n",
		"212 [-5, -2, -3] [3, -2, -5] Mixed 228.0\n",
		"386 [7, -1, 8] [-1, 7, 8] Mixed 228.0\n",
		"394 [-7, 1, -8] [1, -7, -8] Mixed 228.0\n",
		"1014 [-8, -7, -1] [8, 1, -7] Mixed 228.0\n",
		"1033 [8, 7, 1] [-8, -1, 7] Mixed 228.0"
		"2 [1, 1, 2] [1, 1, 2] Twist 84.0\n",
		"4 [-1, -1, -2] [-1, -1, -2] Twist 84.0\n",
		"35 [-3, -1, 2] [-1, -3, 2] Tilt 84.0\n",
		"38 [3, 1, -2] [1, 3, -2] Tilt 84.0\n",
		"50 [5, -3, -1] [5, 1, -3] Tilt 420.0\n",
		"57 [1, 5, -3] [-3, 5, -1] Tilt 420.0\n",
		"65 [-5, 3, 1] [-5, -1, 3] Tilt 420.0\n",
		"70 [-1, -5, 3] [3, -5, 1] Tilt 420.0"
		]
		},
		"execution_count": 18,
		"execution_count": 40,
		"metadata": {},
		"output_type": "execute_result"
		}
		],
		"source": [
		"df['Number'] = list(Number) \n",
		"max_num_atoms = 500\n",
		"\n",
		"df[df['Number'] < 300]"
		"df[df['Number'] < max_num_atoms]"
		]
		},
		{

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