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CHEMICAL molecule Data  |  1988-06-26  |  5.2 KB  |  124 lines
  1. chemical_name("Prussian Blue Crystal")
  2. chemical(a(30,"C ",o("3p(x)",1,"σ",28)))
  3. chemical(a(28,"N ",o("3p(x)",1,"σ",30)))
  4. chemical(a(29,"C ",o("3p(x)",1,"σ",27)))
  5. chemical(a(27,"N ",o("3p(x)",1,"σ",29)))
  6. chemical(a(32,"N ",o("3p(x)",1,"σ",26)))
  7. chemical(a(26,"C ",o("3p(x)",1,"σ",32)))
  8. chemical(a(31,"N ",o("3p(x)",1,"σ",25)))
  9. chemical(a(25,"C ",o("3p(x)",1,"σ",31)))
  10. chemical(a(28,"N ",o("2s",1,"σ",24)))
  11. chemical(a(24,"Fe",o("d2sp3~",1,"σ",28)))
  12. chemical(a(27,"N ",o("2s",1,"σ",23)))
  13. chemical(a(23,"Fe",o("d2sp3:",1,"σ",27)))
  14. chemical(a(26,"C ",o("2s",1,"σ",22)))
  15. chemical(a(22,"Fe",o("d2sp3~",1,"σ",26)))
  16. chemical(a(25,"C ",o("2s",1,"σ",21)))
  17. chemical(a(21,"Fe",o("d2sp3^",1,"σ",25)))
  18. chemical(a(24,"Fe",o("d2sp3'",1,"σ",20)))
  19. chemical(a(20,"N ",o("2s",1,"σ",24)))
  20. chemical(a(23,"Fe",o("d2sp3'",1,"σ",19)))
  21. chemical(a(19,"N ",o("2s",1,"σ",23)))
  22. chemical(a(22,"Fe",o("d2sp3'",1,"σ",18)))
  23. chemical(a(18,"C ",o("2s",1,"σ",22)))
  24. chemical(a(21,"Fe",o("d2sp3'",1,"σ",17)))
  25. chemical(a(17,"C ",o("2s",1,"σ",21)))
  26. chemical(a(20,"N ",o("3p(x)",1,"σ",14)))
  27. chemical(a(14,"C ",o("3p(x)",1,"σ",20)))
  28. chemical(a(19,"N ",o("3p(x)",1,"σ",13)))
  29. chemical(a(13,"C ",o("3p(x)",1,"σ",19)))
  30. chemical(a(18,"C ",o("3p(x)",1,"σ",15)))
  31. chemical(a(15,"N ",o("3p(x)",1,"σ",18)))
  32. chemical(a(17,"C ",o("3p(x)",1,"σ",16)))
  33. chemical(a(16,"N ",o("3p(x)",1,"σ",17)))
  34. chemical(a(16,"N ",o("2s",1,"σ",4)))
  35. chemical(a(4,"Fe",o("d2sp3+",1,"σ",16)))
  36. chemical(a(15,"N ",o("2s",1,"σ",3)))
  37. chemical(a(3,"Fe",o("d2sp3~",1,"σ",15)))
  38. chemical(a(14,"C ",o("2s",1,"σ",2)))
  39. chemical(a(2,"Fe",o("d2sp3+",1,"σ",14)))
  40. chemical(a(13,"C ",o("2s",1,"σ",1)))
  41. chemical(a(1,"Fe",o("d2sp3:",1,"σ",13)))
  42. chemical(a(7,"C ",o("2s",1,"σ",2)))
  43. chemical(a(2,"Fe",o("d2sp3'",1,"σ",7)))
  44. chemical(a(8,"C ",o("3p(x)",1,"σ",12)))
  45. chemical(a(12,"N ",o("3p(x)",1,"σ",8)))
  46. chemical(a(7,"C ",o("3p(x)",1,"σ",11)))
  47. chemical(a(11,"N ",o("3p(x)",1,"σ",7)))
  48. chemical(a(12,"N ",o("2s",1,"σ",4)))
  49. chemical(a(4,"Fe",o("d2sp3~",1,"σ",12)))
  50. chemical(a(11,"N ",o("2s",1,"σ",3)))
  51. chemical(a(3,"Fe",o("d2sp3+",1,"σ",11)))
  52. chemical(a(10,"N ",o("2s",1,"σ",4)))
  53. chemical(a(4,"Fe",o("d2sp3'",1,"σ",10)))
  54. chemical(a(9,"N ",o("2s",1,"σ",3)))
  55. chemical(a(3,"Fe",o("d2sp3'",1,"σ",9)))
  56. chemical(a(10,"N ",o("3p(x)",1,"σ",6)))
  57. chemical(a(6,"C ",o("3p(x)",1,"σ",10)))
  58. chemical(a(9,"N ",o("3p(x)",1,"σ",5)))
  59. chemical(a(5,"C ",o("3p(x)",1,"σ",9)))
  60. chemical(a(6,"C ",o("2s",1,"σ",1)))
  61. chemical(a(1,"Fe",o("d2sp3^",1,"σ",6)))
  62. chemical(a(5,"C ",o("2s",1,"σ",1)))
  63. chemical(a(1,"Fe",o("d2sp3'",1,"σ",5)))
  64. atomlocation(32,l(-2523,-742,-2691,0.7,1.57079633,0,4.712387211,3596),1)
  65. atomlocation(31,l(-742,-2523,-2691,0.7,0,-3.14159265,0,3596),1)
  66. atomlocation(30,l(2859,-742,-2691,0.7,1.57079633,0,4.712387211,1290),1)
  67. atomlocation(29,l(-2523,1078,-2691,0.7,4.712387201,0,1.57079633,1290),1)
  68. atomlocation(28,l(2859,1078,-2691,0.7,1.57079633,3.14159265,4.712387211,3596),1)
  69. atomlocation(27,l(-2523,-742,-2691,0.7,4.712387201,3.14159265,1.57079633,3596),1)
  70. atomlocation(26,l(-2523,1078,-2691,0.7,1.57079633,3.14159265,4.712387211,1290),1)
  71. atomlocation(25,l(1078,-2523,-2691,0.7,0,0,0,1290),1)
  72. atomlocation(24,l(2859,2859,-2691,0.67,4.712387211,31.41592654,0,1031),1)
  73. atomlocation(23,l(-2523,-2523,-2691,0.67,4.712387211,31.41592654,0,1031),1)
  74. atomlocation(22,l(-2523,2859,-2691,0.67,4.712387211,31.41592654,0,1031),1)
  75. atomlocation(21,l(2859,-2523,-2691,0.67,4.712387211,31.41592654,0,1031),1)
  76. atomlocation(20,l(2859,2859,-910,0.7,0,1.57079633,0,3596),1)
  77. atomlocation(19,l(-2523,-2523,-910,0.7,0,1.57079633,0,3596),1)
  78. atomlocation(18,l(-2523,2859,-910,0.7,0,1.57079633,0,1290),1)
  79. atomlocation(17,l(2859,-2523,-910,0.7,0,1.57079633,0,1290),1)
  80. atomlocation(16,l(2859,-2523,910,0.7,0,4.71238898,0,3596),1)
  81. atomlocation(15,l(-2523,2859,910,0.7,0,4.71238898,0,3596),1)
  82. atomlocation(14,l(2859,2859,910,0.7,0,4.71238898,0,1290),1)
  83. atomlocation(13,l(-2523,-2523,910,0.7,0,4.71238898,0,1290),1)
  84. atomlocation(12,l(2859,-742,2691,0.7,4.712387201,3.14159265,1.57079633,3596),1)
  85. atomlocation(11,l(-742,2859,2691,0.7,0,3.14159265,0,3596),1)
  86. atomlocation(10,l(1078,-2523,2691,0.7,0,0,0,3596),1)
  87. atomlocation(9,l(-2523,1078,2691,0.7,4.712387201,0,1.57079633,3596),1)
  88. atomlocation(8,l(2859,1078,2691,0.7,4.712387201,0,1.57079633,1290),1)
  89. atomlocation(7,l(1078,2859,2691,0.7,0,0,0,1290),1)
  90. atomlocation(6,l(-742,-2523,2691,0.7,0,3.14159265,0,1290),1)
  91. atomlocation(5,l(-2523,-742,2691,0.7,4.712387201,3.14159265,1.57079633,1290),1)
  92. atomlocation(4,l(2859,-2523,2691,0.67,1.57079633,32.98672287,0,1031),1)
  93. atomlocation(3,l(-2523,2859,2691,0.67,0,31.41592654,0,1031),1)
  94. atomlocation(2,l(2859,2859,2691,0.67,1.57079633,32.98672287,0,1031),1)
  95. atomlocation(1,l(-2523,-2523,2691,0.67,6.2832,6.2832,6.2832,1031),1)
  96. commandactive("Files")
  97. viewshown("Bak")
  98. grid(8)
  99. atom_count(33)
  100. valencelist(24,1,3)
  101. valencelist(23,1,3)
  102. valencelist(22,1,3)
  103. valencelist(21,1,3)
  104. valencelist(24,0,2)
  105. valencelist(24,0,2)
  106. valencelist(23,0,2)
  107. valencelist(23,0,2)
  108. valencelist(22,0,2)
  109. valencelist(22,0,2)
  110. valencelist(21,0,2)
  111. valencelist(21,0,2)
  112. valencelist(4,1,3)
  113. valencelist(3,1,3)
  114. valencelist(2,1,3)
  115. valencelist(1,1,3)
  116. valencelist(4,0,2)
  117. valencelist(4,0,2)
  118. valencelist(3,0,2)
  119. valencelist(3,0,2)
  120. valencelist(2,0,2)
  121. valencelist(2,0,2)
  122. valencelist(1,0,2)
  123. valencelist(1,0,2)
  124.