課題レポート02の内容

ここで、前回作成した立方晶の(hkl)面の面間隔を計算するプログラムを改良して、以下のように、面心立方晶構造を有するCuの各面指数(hkl)について、面間隔d(nm)、回折角$2\theta$ ($^\circ$)、および $\vert F_{hkl} \vert ^{2}$を計算し出力するプログラムを作成し提出せよ。ただし、

1. Cuの結晶構造に関するデータ
   格子定数 a = 0.3615 nm
   面心格子に含まれるCu原子の数 n = 4
   4つのCu原子の部分座標 (0, 0, 0), (0, 0.5, 0.5), (0.5, 0.5, 0), (0.5, 0, 0.5)
2. 格子定数a、面指数(hkl)、面間隔dの間には $d = \frac{a}{\sqrt{h^2+k^2+l^2}}$の関係がある
3. Ｘ線の波長$\lambda$は0.154056 (nm)を用いよ
4. $\vert F_{hkl} \vert ^{2}$の値が、0.001より大きい面(hkl)についてのみ出力すること
5. h, k, lのとる範囲は -4 から4までとする
6. UNIXのsortコマンドを利用して、出力を$2\theta$の小さい順に並べ替えること

結果の全出力は下記の通りとなる。ここで、

• 計算対象である全ての面指数$9^3$ = 729の内、出力対象である $\vert F_{hkl} \vert ^{2}$の値が0.001より大きい面指数の数は112に限られること
• 出力される面は指数$h, k, l$が「全て奇数」または「全て偶数」の場合のみ

であることを確認せよ。

(  1  1  1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
(  1  1 -1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
(  1 -1  1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
(  1 -1 -1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
( -1  1  1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
( -1  1 -1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
( -1 -1  1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
( -1 -1 -1 ) d = 0.2087 nm  2Theta =  43.32  F_square = 1.60e+01
(  0  0  2 ) d = 0.1807 nm  2Theta =  50.45  F_square = 1.60e+01
(  0  0 -2 ) d = 0.1807 nm  2Theta =  50.45  F_square = 1.60e+01
(  0  2  0 ) d = 0.1807 nm  2Theta =  50.45  F_square = 1.60e+01
(  0 -2  0 ) d = 0.1807 nm  2Theta =  50.45  F_square = 1.60e+01
(  2  0  0 ) d = 0.1807 nm  2Theta =  50.45  F_square = 1.60e+01
( -2  0  0 ) d = 0.1807 nm  2Theta =  50.45  F_square = 1.60e+01
(  0  2  2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  0  2 -2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  0 -2  2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  0 -2 -2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  2  0  2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  2  0 -2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  2  2  0 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  2 -2  0 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
( -2  0  2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
( -2  0 -2 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
( -2  2  0 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
( -2 -2  0 ) d = 0.1278 nm  2Theta =  74.12  F_square = 1.60e+01
(  1  1  3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1  1 -3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1  3  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1  3 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1 -1  3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1 -1 -3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1 -3  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  1 -3 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  3  1  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  3  1 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  3 -1  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  3 -1 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1  1  3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1  1 -3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1  3  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1  3 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1 -1  3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1 -1 -3 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1 -3  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -1 -3 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -3  1  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -3  1 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -3 -1  1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
( -3 -1 -1 ) d = 0.1090 nm  2Theta =  89.93  F_square = 1.60e+01
(  2  2  2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
(  2  2 -2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
(  2 -2  2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
(  2 -2 -2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
( -2  2  2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
( -2  2 -2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
( -2 -2  2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
( -2 -2 -2 ) d = 0.1044 nm  2Theta =  95.14  F_square = 1.60e+01
(  0  0  4 ) d = 0.0904 nm  2Theta = 116.93  F_square = 1.60e+01
(  0  0 -4 ) d = 0.0904 nm  2Theta = 116.93  F_square = 1.60e+01
(  0  4  0 ) d = 0.0904 nm  2Theta = 116.93  F_square = 1.60e+01
(  0 -4  0 ) d = 0.0904 nm  2Theta = 116.93  F_square = 1.60e+01
(  4  0  0 ) d = 0.0904 nm  2Theta = 116.93  F_square = 1.60e+01
( -4  0  0 ) d = 0.0904 nm  2Theta = 116.93  F_square = 1.60e+01
(  1  3  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  1  3 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  1 -3  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  1 -3 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3  1  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3  1 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3  3  1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3  3 -1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3 -1  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3 -1 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3 -3  1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  3 -3 -1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -1  3  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -1  3 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -1 -3  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -1 -3 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3  1  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3  1 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3  3  1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3  3 -1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3 -1  3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3 -1 -3 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3 -3  1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
( -3 -3 -1 ) d = 0.0829 nm  2Theta = 136.49  F_square = 1.60e+01
(  0  2  4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0  2 -4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0  4  2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0  4 -2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0 -2  4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0 -2 -4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0 -4  2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  0 -4 -2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  2  0  4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  2  0 -4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  2  4  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  2 -4  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  4  0  2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  4  0 -2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  4  2  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
(  4 -2  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -2  0  4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -2  0 -4 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -2  4  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -2 -4  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -4  0  2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -4  0 -2 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -4  2  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01
( -4 -2  0 ) d = 0.0808 nm  2Theta = 144.70  F_square = 1.60e+01

※注意事項（重要）

1. 数学関数・定数を利用するので、math.hを最初にインクルードすることを忘れない
2. 円周率はmath.hの中で定義されているM_PIという定数を利用することができる
3. $sin^{-1}()$の計算には、asin()という関数を利用する
4. asin()が返す値（角度）の単位はラジアン; 例 asin(1) = $\frac{\pi}{2}$ = 1.5707$\cdots$
5. UNIXのsortコマンドの使用例; /usr/bin/sort -k 並べ替えたい対象の列番号
6. 提出後、必ず該当のexecution_result.logを確認し、上記の結果が出力されていることを確認する