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Text File  |  1987-12-03  |  3KB  |  283 lines
  1. TK!2
  2. =v
  3. #1
  4. :n
  5. A
  6. :v
  7. 4.9
  8. :s
  9. i
  10. :c
  11. |-------------------------------------
  12. #2
  13. :n
  14. B
  15. :v
  16. 5.4
  17. :s
  18. i
  19. :c
  20. |
  21. #3
  22. :n
  23. C
  24. :v
  25. 17.2
  26. :s
  27. i
  28. :c
  29. |
  30. #4
  31. :n
  32. ALPHA
  33. :v
  34. 48.5
  35. :s
  36. i
  37. :c
  38. |  unit cell parameters
  39. #5
  40. :n
  41. BETA
  42. :v
  43. 77
  44. :s
  45. i
  46. :c
  47. |
  48. #6
  49. :n
  50. GAMMA
  51. :v
  52. 63.5
  53. :s
  54. i
  55. :c
  56. |____________________________________
  57. #7
  58. :n
  59. S
  60. :v
  61. 94.5
  62. :s
  63. o
  64. #8
  65. :n
  66. V
  67. :v
  68. 303.8126812610529
  69. :s
  70. o
  71. :c
  72. volume of unit cell
  73. #9
  74. :n
  75. VSTAR
  76. :v
  77. .003281355240324944
  78. :s
  79. o
  80. :c
  81. volume of reciprocal cell
  82. #10
  83. :n
  84. ASTAR
  85. :v
  86. .2289667668187625
  87. :s
  88. o
  89. :c
  90. |-----------------------------------
  91. #11
  92. :n
  93. BSTAR
  94. :v
  95. .2702978319378894
  96. :s
  97. o
  98. :c
  99. |
  100. #12
  101. :n
  102. CSTAR
  103. :v
  104. .07794264251807986
  105. :s
  106. o
  107. :c
  108. |
  109. #13
  110. :n
  111. COSALPHASTAR
  112. :v
  113. -.6447811372001264
  114. :s
  115. o
  116. :c
  117. |  reciprocal lattice parameters
  118. #14
  119. :n
  120. COSBETASTAR
  121. :v
  122. .1054932518652169
  123. :s
  124. o
  125. :c
  126. |
  127. #15
  128. :n
  129. COSGAMMASTAR
  130. :v
  131. -.4071759492359059
  132. :s
  133. o
  134. :c
  135. |___________________________________
  136. #16
  137. :n
  138. H1
  139. :v
  140. 1
  141. :s
  142. i
  143. :c
  144. |-----------------------------------
  145. #17
  146. :n
  147. K1
  148. :v
  149. 3
  150. :s
  151. i
  152. :c
  153. |  primary Miller indices
  154. #18
  155. :n
  156. L1
  157. :v
  158. 14
  159. :s
  160. i
  161. :c
  162. |____________________________________
  163. #19
  164. :n
  165. H2
  166. :s
  167. b
  168. :c
  169. |-------------------------------------
  170. #20
  171. :n
  172. K2
  173. :s
  174. b
  175. :c
  176. |  secondary Miller indices
  177. #21
  178. :n
  179. L2
  180. :s
  181. b
  182. :c
  183. |____________________________________
  184. #22
  185. :n
  186. Q1HKL
  187. :v
  188. .6611384898436519
  189. :s
  190. o
  191. :c
  192. reciprocal lattice vector for hkl
  193. #23
  194. :n
  195. D1HKL
  196. :v
  197. 1.229854626686558
  198. :s
  199. o
  200. :c
  201. d-spacing between (hkl) planes
  202. #24
  203. :n
  204. Q2HKL
  205. :s
  206. b
  207. :c
  208.            ditto
  209. #25
  210. :n
  211. D2HKL
  212. :s
  213. b
  214. :c
  215.            ditto
  216. #26
  217. :n
  218. PHI
  219. :s
  220. b
  221. :c
  222. angle between h1,k1,l1 and h2,k2,l2
  223. #27
  224. :n
  225. TWO_THETA
  226. :v
  227. 77.52450855073572
  228. :s
  229. o
  230. =u
  231. =r
  232. #1
  233. :r
  234.            "UNIT CELL AND RECIPROCAL LATTICE CALCULATIONS
  235. :s
  236. C
  237. #2
  238. :r
  239. S = (ALPHA + BETA + GAMMA)/2
  240. #3
  241. :r
  242. V = 2*A*B*C*SQRT(SIND(S-ALPHA)*SIND(S-BETA)*SIND(S-GAMMA))
  243. #4
  244. :r
  245. ASTAR = B*C*SIND(ALPHA)/V
  246. #5
  247. :r
  248. BSTAR = C*A*SIND(BETA)/V
  249. #6
  250. :r
  251. CSTAR = A*B*SIND(GAMMA)/V
  252. #7
  253. :r
  254. COSALPHASTAR =(COSD(BETA)*COSD(GAMMA)-COSD(ALPHA))/(SIND(BETA)*SIND(GAMMA))
  255. #8
  256. :r
  257. COSBETASTAR = (COSD(GAMMA)*COSD(ALPHA)-COSD(BETA))/(SIND(GAMMA)*SIND(ALPHA))
  258. #9
  259. :r
  260. COSGAMMASTAR = (COSD(ALPHA)*COSD(BETA)-COSD(GAMMA))/(SIND(ALPHA)*SIND(BETA))
  261. #10
  262. :r
  263. VSTAR = ASTAR*BSTAR*CSTAR*SIND(ALPHA)*SIND(ACOSD(COSBETASTAR))*SIND(ACOSD(COSGAMMASTAR))
  264. #11
  265. :r
  266. Q1HKL = H1^2*ASTAR^2 + K1^2*BSTAR^2 + L1^2*CSTAR^2 + 2*K1*L1*BSTAR*CSTAR*COSALPHASTAR + 2*L1*H1*CSTAR*ASTAR*COSBETASTAR + 2*H1*K1*ASTAR*BSTAR*COSGAMMASTAR
  267. #12
  268. :r
  269. D1HKL = 1/SQRT(Q1HKL)
  270. #13
  271. :r
  272. TWO_THETA = 2*ASIND(1.54/(2*D1HKL))
  273. #14
  274. :r
  275. Q2HKL = H1^2*ASTAR^2 + K2^2*BSTAR^2 + L2^2*CSTAR^2 + 2*K2*L2*BSTAR*CSTAR*COSALPHASTAR + 2*L2*H2*CSTAR*ASTAR*COSBETASTAR + 2*H2*K2*ASTAR*BSTAR*COSGAMMASTAR
  276. #15
  277. :r
  278. D2HKL = 1/SQRT(Q2HKL)
  279. #16
  280. :r
  281. PHI = ACOSD((H1*H2*ASTAR^2 + K1*K2*BSTAR^2 + L1*L2*CSTAR^2 + (K1*L2+L1*K2)*BSTAR*CSTAR*COSALPHASTAR + (L1*H2+H1*L2)*CSTAR*ASTAR*COSBETASTAR + (H1*K2+K1*H2)*ASTAR*BSTAR*COSGAMMASTAR)/SQRT(Q1HKL*Q2HKL))
  282. %Tr,f,0,1,0,1,0
  283.