余瑞璜EET经验电子理论完整的键络参数模板

        我终于发布了我的AEC（原子环境计算程序）。

         科学网—我和余瑞璜先生的缘分(5) - 李世春的博文

        科学网—原子环境计算程序(AEC)：No.225 空间群 - 李世春的博文

       从2006年开始，到2011年基本成型，AEC: A New Tool for EET, TFDC and Crystal Formula | Scientific.Net，按照空间群号发布，已经发布了第225号空间群的AEC程序。

         BaCaLu2F10是一个复杂晶体，晶胞里包含8个这样的化学式，14x8=112个原子，晶胞里含112个原子，应该是复杂晶体了。

根据BaCaLu2F10的晶体学数据(参见CIF文件)，准备好AEC-SP-225-Crystal.DAT和AEC-SP-225-abc-xyz.DAT，就可以用AEC程序计算了。

AEC-SP-225-Crystal.DAT文件的全部内容：

"AEC-SP-225-BaCaLu2F10",0.005

"cell_length_a",11.336

"cell_formula_units_Z",8

AEC-SP-225-abc-xyz.DAT文件的全部内容：

4

8,"8c","Ba",.25,.25,.25

24,"24e","Ca/Lu",0.2428,0,0

32,"32f","F",0.1130,0.1130,0.1130

48,"48i","F",0.5,0.1733,0.1733

       第1个程序直接调用数据文件AEC-SP-225-Crystal.DAT和AEC-SP-225-abc-xyz.DAT，计算后输出AEC-SP-225-BaCaLu2F10-SP-Cell-.DAT数据文件，该被第2个程序调用，计算后输出AEC-SP-225-BaCaLu2F10-Bond-Space-.DAT和AEC-SP-225-BaCaLu2F10-Big-Cell-.DAT数据文件，这两个数据文件被第3个程序第4个程序调用，计算后分别输出AEC-SP-225-BaCaLu2F10-Eq-Bond-Number-.DAT和AEC-SP-225-BaCaLu2F10-Local-Cluster-.DAT。

     Al对 AEC-SP-225-BaCaLu2F10-Local-Cluster-.DAT的解读，可参看：科学网—Al 对我的 AEC 原子环境计算 的 评价 - 李世春的博文。今天在下面贴出AEC-SP-225-BaCaLu2F10-Eq-Bond-Number-.DAT数据，是EET经验电子理论完整的键络参数。

"AEC-SP-225-BaCaLu2F10","EET bond parameters"

"a=",11.336,"b=",11.336,"c=",11.336,"delta=",.005

"cell_formula_units_Z",8

"No.",1," d=",2.1029

"bonding atoms:","8c-Ba","---","32f-F"

"Cartesian:",-2.834,-2.834,-2.834,"---",-1.6199,-1.6199,-4.0481

" for the left atom: Im=",8,"Is=",4,"Ik=",2,"Ialpha=",8

"for the right atom: Im=",32,"Is=",1,"Ik=",2,"Ialpha=",8

"The left","8c-Ba","has coordinating atom of",4

1,"32f-F"

"Cartesian:",-4.0481,-4.0481,-4.0481

2,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

3,"32f-F"

"Cartesian:",-1.6199,-4.0481,-1.6199

4,"32f-F"

"Cartesian:",-1.6199,-1.6199,-4.0481

"The right","32f-F","has coordinating atom of",1

1,"8c-Ba"

"Cartesian:",-2.834,-2.834,-2.834

"No.",2," d=",2.1826

"bonding atoms:","24e-Ca/Lu","---","48i-F"

"Cartesian:",-2.9156,0,0,"---",-1.9645,1.9645,0

" for the left atom: Im=",24,"Is=",4,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",48,"Is=",2,"Ik=",2,"Ialpha=",24

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

2,"48i-F"

"Cartesian:",-1.9645,0,-1.9645

3,"48i-F"

"Cartesian:",-1.9645,0,1.9645

4,"48i-F"

"Cartesian:",-1.9645,1.9645,0

"The right","48i-F","has coordinating atom of",2

1,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

2,"24e-Ca/Lu"

"Cartesian:",0,2.9156,0

"No.",3," d=",2.4593

"bonding atoms:","48i-F","---","48i-F"

"Cartesian:",-1.9645,-1.9645,0,"---",-3.7035,-3.7035,0

" for the left atom: Im=",48,"Is=",1,"Ik=",1,"Ialpha=",6

"for the right atom: Im=",48,"Is=",1,"Ik=",1,"Ialpha=",6

"The left","48i-F","has coordinating atom of",1

1,"48i-F"

"Cartesian:",-3.7035,-3.7035,0

"The right","48i-F","has coordinating atom of",1

1,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

"No.",4," d=",2.5555

"bonding atoms:","24e-Ca/Lu","---","32f-F"

"Cartesian:",-2.9156,0,0,"---",-4.0481,1.6199,1.6199

" for the left atom: Im=",24,"Is=",4,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",32,"Is=",3,"Ik=",2,"Ialpha=",24

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",-4.0481,-1.6199,1.6199

3,"32f-F"

"Cartesian:",-4.0481,1.6199,-1.6199

4,"32f-F"

"Cartesian:",-4.0481,1.6199,1.6199

"The right","32f-F","has coordinating atom of",3

1,"24e-Ca/Lu"

"Cartesian:",-5.668,0,2.7524

2,"24e-Ca/Lu"

"Cartesian:",-5.668,2.7524,0

3,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

"No.",5," d=",2.6616

"bonding atoms:","32f-F","---","48i-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-1.9645,0,-1.9645

" for the left atom: Im=",32,"Is=",6,"Ik=",2,"Ialpha=",48

"for the right atom: Im=",48,"Is=",4,"Ik=",2,"Ialpha=",48

"The left","32f-F","has coordinating atom of",6

1,"48i-F"

"Cartesian:",-5.668,-3.7035,-1.9645

2,"48i-F"

"Cartesian:",-5.668,-1.9645,-3.7035

3,"48i-F"

"Cartesian:",-3.7035,-3.7035,0

4,"48i-F"

"Cartesian:",-3.7035,0,-3.7035

5,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

6,"48i-F"

"Cartesian:",-1.9645,0,-1.9645

"The right","48i-F","has coordinating atom of",4

1,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",-4.0481,1.6199,-1.6199

3,"32f-F"

"Cartesian:",-1.6199,-1.6199,-4.0481

4,"32f-F"

"Cartesian:",-1.6199,1.6199,-4.0481

"No.",6," d=",2.7782

"bonding atoms:","48i-F","---","48i-F"

"Cartesian:",-1.9645,-1.9645,0,"---",0,-1.9645,1.9645

" for the left atom: Im=",48,"Is=",4,"Ik=",1,"Ialpha=",24

"for the right atom: Im=",48,"Is=",4,"Ik=",1,"Ialpha=",24

"The left","48i-F","has coordinating atom of",4

1,"48i-F"

"Cartesian:",-1.9645,0,-1.9645

2,"48i-F"

"Cartesian:",-1.9645,0,1.9645

3,"48i-F"

"Cartesian:",0,-1.9645,-1.9645

4,"48i-F"

"Cartesian:",0,-1.9645,1.9645

"The right","48i-F","has coordinating atom of",4

1,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

2,"48i-F"

"Cartesian:",-1.9645,0,1.9645

3,"48i-F"

"Cartesian:",1.9645,-1.9645,0

4,"48i-F"

"Cartesian:",1.9645,0,1.9645

"No.",7," d=",3.0893

"bonding atoms:","8c-Ba","---","48i-F"

"Cartesian:",-2.834,-2.834,-2.834,"---",-3.7035,0,-3.7035

" for the left atom: Im=",8,"Is=",12,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",48,"Is=",2,"Ik=",2,"Ialpha=",24

"The left","8c-Ba","has coordinating atom of",12

1,"48i-F"

"Cartesian:",-5.668,-3.7035,-1.9645

2,"48i-F"

"Cartesian:",-5.668,-1.9645,-3.7035

3,"48i-F"

"Cartesian:",-3.7035,-5.668,-1.9645

4,"48i-F"

"Cartesian:",-3.7035,-3.7035,0

5,"48i-F"

"Cartesian:",-3.7035,-1.9645,-5.668

6,"48i-F"

"Cartesian:",-3.7035,0,-3.7035

7,"48i-F"

"Cartesian:",-1.9645,-5.668,-3.7035

8,"48i-F"

"Cartesian:",-1.9645,-3.7035,-5.668

9,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

10,"48i-F"

"Cartesian:",-1.9645,0,-1.9645

11,"48i-F"

"Cartesian:",0,-3.7035,-3.7035

12,"48i-F"

"Cartesian:",0,-1.9645,-1.9645

"The right","48i-F","has coordinating atom of",2

1,"8c-Ba"

"Cartesian:",-2.834,-2.834,-2.834

2,"8c-Ba"

"Cartesian:",-2.834,2.834,-2.834

"No.",8," d=",3.2398

"bonding atoms:","32f-F","---","32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-4.0481,1.6199,-1.6199

" for the left atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"The left","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-7.2879,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",-4.0481,-1.6199,1.6199

3,"32f-F"

"Cartesian:",-4.0481,1.6199,-1.6199

"The right","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-7.2879,1.6199,-1.6199

2,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

3,"32f-F"

"Cartesian:",-4.0481,1.6199,1.6199

"No.",9," d=",3.434

"bonding atoms:","32f-F","---","32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-1.6199,-1.6199,-4.0481

" for the left atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"The left","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-4.0481,-4.0481,-4.0481

2,"32f-F"

"Cartesian:",-1.6199,-4.0481,-1.6199

3,"32f-F"

"Cartesian:",-1.6199,-1.6199,-4.0481

"The right","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-4.0481,-4.0481,-4.0481

2,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

3,"32f-F"

"Cartesian:",-1.6199,-4.0481,-1.6199

"No.",10," d=",3.7864

"bonding atoms:","24e-Ca/Lu","---","48i-F"

"Cartesian:",-2.9156,0,0,"---",-3.7035,3.7035,0

" for the left atom: Im=",24,"Is=",4,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",48,"Is=",2,"Ik=",2,"Ialpha=",24

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"48i-F"

"Cartesian:",-3.7035,-3.7035,0

2,"48i-F"

"Cartesian:",-3.7035,0,-3.7035

3,"48i-F"

"Cartesian:",-3.7035,0,3.7035

4,"48i-F"

"Cartesian:",-3.7035,3.7035,0

"The right","48i-F","has coordinating atom of",2

1,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

2,"24e-Ca/Lu"

"Cartesian:",0,2.9156,0

"No.",11," d=",3.8925

"bonding atoms:","24e-Ca/Lu","---","24e-Ca/Lu"

"Cartesian:",-2.9156,0,0,"---",-5.668,2.7524,0

" for the left atom: Im=",24,"Is=",4,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",24,"Is=",4,"Ik=",1,"Ialpha=",12

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"24e-Ca/Lu"

"Cartesian:",-5.668,-2.7524,0

2,"24e-Ca/Lu"

"Cartesian:",-5.668,0,-2.7524

3,"24e-Ca/Lu"

"Cartesian:",-5.668,0,2.7524

4,"24e-Ca/Lu"

"Cartesian:",-5.668,2.7524,0

"The right","24e-Ca/Lu","has coordinating atom of",4

1,"24e-Ca/Lu"

"Cartesian:",-8.4204,0,0

2,"24e-Ca/Lu"

"Cartesian:",-5.668,0,-2.7524

3,"24e-Ca/Lu"

"Cartesian:",-5.668,0,2.7524

4,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

"No.",12," d=",3.929

"bonding atoms:","48i-F","---","48i-F"

"Cartesian:",-1.9645,-1.9645,0,"---",1.9645,-1.9645,0

" for the left atom: Im=",48,"Is=",2,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",48,"Is=",2,"Ik=",1,"Ialpha=",12

"The left","48i-F","has coordinating atom of",2

1,"48i-F"

"Cartesian:",-1.9645,1.9645,0

2,"48i-F"

"Cartesian:",1.9645,-1.9645,0

"The right","48i-F","has coordinating atom of",2

1,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

2,"48i-F"

"Cartesian:",1.9645,1.9645,0

"No.",13," d=",4.0087

"bonding atoms:","8c-Ba","---","24e-Ca/Lu"

"Cartesian:",-2.834,-2.834,-2.834,"---",-2.9156,0,0

" for the left atom: Im=",8,"Is=",12,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",24,"Is=",4,"Ik=",2,"Ialpha=",24

"The left","8c-Ba","has coordinating atom of",12

1,"24e-Ca/Lu"

"Cartesian:",-5.668,-5.668,-2.9156

2,"24e-Ca/Lu"

"Cartesian:",-5.668,-2.9156,-5.668

3,"24e-Ca/Lu"

"Cartesian:",-5.668,-2.7524,0

4,"24e-Ca/Lu"

"Cartesian:",-5.668,0,-2.7524

5,"24e-Ca/Lu"

"Cartesian:",-2.9156,-5.668,-5.668

6,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

7,"24e-Ca/Lu"

"Cartesian:",-2.7524,-5.668,0

8,"24e-Ca/Lu"

"Cartesian:",-2.7524,0,-5.668

9,"24e-Ca/Lu"

"Cartesian:",0,-5.668,-2.7524

10,"24e-Ca/Lu"

"Cartesian:",0,-2.9156,0

11,"24e-Ca/Lu"

"Cartesian:",0,-2.7524,-5.668

12,"24e-Ca/Lu"

"Cartesian:",0,0,-2.9156

"The right","24e-Ca/Lu","has coordinating atom of",4

1,"8c-Ba"

"Cartesian:",-2.834,-2.834,-2.834

2,"8c-Ba"

"Cartesian:",-2.834,-2.834,2.834

3,"8c-Ba"

"Cartesian:",-2.834,2.834,-2.834

4,"8c-Ba"

"Cartesian:",-2.834,2.834,2.834

"No.",14," d=",4.0273

"bonding atoms:","24e-Ca/Lu","---","48i-F"

"Cartesian:",-2.9156,0,0,"---",0,1.9645,1.9645

" for the left atom: Im=",24,"Is=",4,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",48,"Is=",2,"Ik=",2,"Ialpha=",24

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"48i-F"

"Cartesian:",0,-1.9645,-1.9645

2,"48i-F"

"Cartesian:",0,-1.9645,1.9645

3,"48i-F"

"Cartesian:",0,1.9645,-1.9645

4,"48i-F"

"Cartesian:",0,1.9645,1.9645

"The right","48i-F","has coordinating atom of",2

1,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

2,"24e-Ca/Lu"

"Cartesian:",2.9156,0,0

"No.",15," d=",4.0773

"bonding atoms:","32f-F","---","48i-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",0,-1.9645,-1.9645

" for the left atom: Im=",32,"Is=",3,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",48,"Is=",2,"Ik=",2,"Ialpha=",24

"The left","32f-F","has coordinating atom of",3

1,"48i-F"

"Cartesian:",-3.7035,-5.668,-1.9645

2,"48i-F"

"Cartesian:",-3.7035,-1.9645,-5.668

3,"48i-F"

"Cartesian:",0,-1.9645,-1.9645

"The right","48i-F","has coordinating atom of",2

1,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",4.0481,-1.6199,-1.6199

"No.",16," d=",4.1233

"bonding atoms:","24e-Ca/Lu","---","24e-Ca/Lu"

"Cartesian:",-2.9156,0,0,"---",0,2.9156,0

" for the left atom: Im=",24,"Is=",4,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",24,"Is=",4,"Ik=",1,"Ialpha=",12

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"24e-Ca/Lu"

"Cartesian:",0,-2.9156,0

2,"24e-Ca/Lu"

"Cartesian:",0,0,-2.9156

3,"24e-Ca/Lu"

"Cartesian:",0,0,2.9156

4,"24e-Ca/Lu"

"Cartesian:",0,2.9156,0

"The right","24e-Ca/Lu","has coordinating atom of",4

1,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0

2,"24e-Ca/Lu"

"Cartesian:",0,0,-2.9156

3,"24e-Ca/Lu"

"Cartesian:",0,0,2.9156

4,"24e-Ca/Lu"

"Cartesian:",2.9156,0,0

"No.",17," d=",4.4512

"bonding atoms:","32f-F","---","48i-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-1.9645,1.9645,0

" for the left atom: Im=",32,"Is=",6,"Ik=",2,"Ialpha=",48

"for the right atom: Im=",48,"Is=",4,"Ik=",2,"Ialpha=",48

"The left","32f-F","has coordinating atom of",6

1,"48i-F"

"Cartesian:",-7.6325,-3.7035,0

2,"48i-F"

"Cartesian:",-7.6325,0,-3.7035

3,"48i-F"

"Cartesian:",-5.668,-3.7035,1.9645

4,"48i-F"

"Cartesian:",-5.668,1.9645,-3.7035

5,"48i-F"

"Cartesian:",-1.9645,0,1.9645

6,"48i-F"

"Cartesian:",-1.9645,1.9645,0

"The right","48i-F","has coordinating atom of",4

1,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",-4.0481,-1.6199,1.6199

3,"32f-F"

"Cartesian:",1.6199,4.0481,-1.6199

4,"32f-F"

"Cartesian:",1.6199,4.0481,1.6199

"No.",18," d=",4.5386

"bonding atoms:","48i-F","---","48i-F"

"Cartesian:",-1.9645,-1.9645,0,"---",-5.668,-3.7035,1.9645

" for the left atom: Im=",48,"Is=",8,"Ik=",1,"Ialpha=",48

"for the right atom: Im=",48,"Is=",8,"Ik=",1,"Ialpha=",48

"The left","48i-F","has coordinating atom of",8

1,"48i-F"

"Cartesian:",-5.668,-3.7035,-1.9645

2,"48i-F"

"Cartesian:",-5.668,-3.7035,1.9645

3,"48i-F"

"Cartesian:",-3.7035,-5.668,-1.9645

4,"48i-F"

"Cartesian:",-3.7035,-5.668,1.9645

5,"48i-F"

"Cartesian:",-3.7035,0,-3.7035

6,"48i-F"

"Cartesian:",-3.7035,0,3.7035

7,"48i-F"

"Cartesian:",0,-3.7035,-3.7035

8,"48i-F"

"Cartesian:",0,-3.7035,3.7035

"The right","48i-F","has coordinating atom of",8

1,"48i-F"

"Cartesian:",-9.3715,-5.668,3.7035

2,"48i-F"

"Cartesian:",-9.3715,-1.9645,0

3,"48i-F"

"Cartesian:",-7.6325,-1.9645,5.668

4,"48i-F"

"Cartesian:",-7.6325,0,3.7035

5,"48i-F"

"Cartesian:",-3.7035,-1.9645,5.668

6,"48i-F"

"Cartesian:",-3.7035,0,3.7035

7,"48i-F"

"Cartesian:",-1.9645,-5.668,3.7035

8,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

"No.",19," d=",4.5486

"bonding atoms:","32f-F","---","24e-Ca/Lu"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",0,0,-2.9156

" for the left atom: Im=",32,"Is=",6,"Ik=",2,"Ialpha=",48

"for the right atom: Im=",24,"Is=",8,"Ik=",2,"Ialpha=",48

"The left","32f-F","has coordinating atom of",6

1,"24e-Ca/Lu"

"Cartesian:",-5.668,-5.668,-2.9156

2,"24e-Ca/Lu"

"Cartesian:",-5.668,-2.9156,-5.668

3,"24e-Ca/Lu"

"Cartesian:",-2.7524,-5.668,0

4,"24e-Ca/Lu"

"Cartesian:",-2.7524,0,-5.668

5,"24e-Ca/Lu"

"Cartesian:",0,-2.9156,0

6,"24e-Ca/Lu"

"Cartesian:",0,0,-2.9156

"The right","24e-Ca/Lu","has coordinating atom of",8

1,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",-4.0481,1.6199,-1.6199

3,"32f-F"

"Cartesian:",-1.6199,-4.0481,-1.6199

4,"32f-F"

"Cartesian:",-1.6199,4.0481,-1.6199

5,"32f-F"

"Cartesian:",1.6199,-4.0481,-1.6199

6,"32f-F"

"Cartesian:",1.6199,4.0481,-1.6199

7,"32f-F"

"Cartesian:",4.0481,-1.6199,-1.6199

8,"32f-F"

"Cartesian:",4.0481,1.6199,-1.6199

"No.",20," d=",4.5818

"bonding atoms:","32f-F","---","32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-4.0481,1.6199,1.6199

" for the left atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"The left","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-7.2879,-1.6199,1.6199

2,"32f-F"

"Cartesian:",-7.2879,1.6199,-1.6199

3,"32f-F"

"Cartesian:",-4.0481,1.6199,1.6199

"The right","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-7.2879,-1.6199,1.6199

2,"32f-F"

"Cartesian:",-7.2879,1.6199,-1.6199

3,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

"No.",21," d=",4.7211

"bonding atoms:","32f-F","---","32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-7.2879,-4.0481,-4.0481

" for the left atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"for the right atom: Im=",32,"Is=",3,"Ik=",1,"Ialpha=",12

"The left","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-7.2879,-4.0481,-4.0481

2,"32f-F"

"Cartesian:",-1.6199,-4.0481,1.6199

3,"32f-F"

"Cartesian:",-1.6199,1.6199,-4.0481

"The right","32f-F","has coordinating atom of",3

1,"32f-F"

"Cartesian:",-9.7161,-7.2879,-1.6199

2,"32f-F"

"Cartesian:",-9.7161,-1.6199,-7.2879

3,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

"No.",22," d=",4.7734

"bonding atoms:","32f-F","---","8c-Ba"

"Cartesian:",-4.0481,-1.6199,-1.6199,"---",-8.502,-2.834,-2.834

" for the left atom: Im=",32,"Is=",3,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",8,"Is=",12,"Ik=",2,"Ialpha=",24

"The left","32f-F","has coordinating atom of",3

1,"8c-Ba"

"Cartesian:",-8.502,-2.834,-2.834

2,"8c-Ba"

"Cartesian:",-2.834,-2.834,2.834

3,"8c-Ba"

"Cartesian:",-2.834,2.834,-2.834

"The right","8c-Ba","has coordinating atom of",12

1,"32f-F"

"Cartesian:",-12.9559,-4.0481,-1.6199

2,"32f-F"

"Cartesian:",-12.9559,-1.6199,-4.0481

3,"32f-F"

"Cartesian:",-9.7161,-7.2879,-1.6199

4,"32f-F"

"Cartesian:",-9.7161,-4.0481,1.6199

5,"32f-F"

"Cartesian:",-9.7161,-1.6199,-7.2879

6,"32f-F"

"Cartesian:",-9.7161,1.6199,-4.0481

7,"32f-F"

"Cartesian:",-7.2879,-7.2879,-4.0481

8,"32f-F"

"Cartesian:",-7.2879,-4.0481,-7.2879

9,"32f-F"

"Cartesian:",-7.2879,-1.6199,1.6199

10,"32f-F"

"Cartesian:",-7.2879,1.6199,-1.6199

11,"32f-F"

"Cartesian:",-4.0481,-4.0481,-4.0481

12,"32f-F"

"Cartesian:",-4.0481,-1.6199,-1.6199

"No.",23," d=",4.812

"bonding atoms:","48i-F","---","48i-F"

"Cartesian:",-1.9645,-1.9645,0,"---",1.9645,0,1.9645

" for the left atom: Im=",48,"Is=",4,"Ik=",1,"Ialpha=",24

"for the right atom: Im=",48,"Is=",4,"Ik=",1,"Ialpha=",24

"The left","48i-F","has coordinating atom of",4

1,"48i-F"

"Cartesian:",0,1.9645,-1.9645

2,"48i-F"

"Cartesian:",0,1.9645,1.9645

3,"48i-F"

"Cartesian:",1.9645,0,-1.9645

4,"48i-F"

"Cartesian:",1.9645,0,1.9645

"The right","48i-F","has coordinating atom of",4

1,"48i-F"

"Cartesian:",-1.9645,-1.9645,0

2,"48i-F"

"Cartesian:",-1.9645,1.9645,0

3,"48i-F"

"Cartesian:",0,-1.9645,-1.9645

4,"48i-F"

"Cartesian:",0,1.9645,-1.9645

"No.",24," d=",4.9361

"bonding atoms:","24e-Ca/Lu","---","32f-F"

"Cartesian:",-2.9156,0,0,"---",-7.2879,1.6199,1.6199

" for the left atom: Im=",24,"Is=",4,"Ik=",2,"Ialpha=",24

"for the right atom: Im=",32,"Is=",3,"Ik=",2,"Ialpha=",24

"The left","24e-Ca/Lu","has coordinating atom of",4

1,"32f-F"

"Cartesian:",-7.2879,-1.6199,-1.6199

2,"32f-F"

"Cartesian:",-7.2879,-1.6199,1.6199

3,"32f-F"

"Cartesian:",-7.2879,1.6199,-1.6199

4,"32f-F"

"Cartesian:",-7.2879,1.6199,1.6199

"The right","32f-F","has coordinating atom of",3

1,"24e-Ca/Lu"

"Cartesian:",-5.668,-2.7524,0

2,"24e-Ca/Lu"

"Cartesian:",-5.668,0,-2.7524

3,"24e-Ca/Lu"

"Cartesian:",-2.9156,0,0