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Fe3C的空间原子关系

已有 4662 次阅读 2009-5-4 09:21 |个人分类:视频专栏:《魔方和数学建模》|系统分类:科研笔记| 原子坐标

Fe3C的空间原子关系

以下数据是扫描一个晶体学晶胞的结果,漏掉了一些键。

没有其他问题,特此说明!

"a=",5.0787,"b=",6.7297,"c=",4.5144
1,"  ","4c-C","---","4c-Fe","      d===",1.8526
"4c-C",":",-1.8283,1.6824,.1354,"          Z=",1
"  SP coordinates=",.14,.75,.53
"     配位原子:","4c-Fe",": ",-.2031,1.6824,-.7539
"              SP coordinates=",.46,.75,.333
"4c-Fe",":",-.2031,1.6824,-.7539,"          Z=",1
"  SP coordinates=",.46,.75,.333
"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354
"             SP coordinates=",.14,.75,.53

2,"  ","4c-C","---","4c-Fe","      d===",1.8526
"4c-C",":",1.8283,-1.6824,-.1354,"          Z=",1
"  SP coordinates=",.86,.25,.47
"     配位原子:","4c-Fe",": ",.2031,-1.6824,.7539
"              SP coordinates=",.54,.25,.667
"4c-Fe",":",.2031,-1.6824,.7539,"          Z=",1
"  SP coordinates=",.54,.25,.667
"     配位原子:","4c-C",":  ",1.8283,-1.6824,-.1354
"             SP coordinates=",.86,.25,.47

3,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",-1.8283,1.6824,.1354,"          Z=",2
"  SP coordinates=",.14,.75,.53
"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033
"              SP coordinates=",.317,.565,.833
"     配位原子:","8d-Fe",": ",-.9294,2.9274,1.5033
"              SP coordinates=",.317,.935,.833
"8d-Fe",":",-.9294,2.9274,1.5033,"          Z=",1
"  SP coordinates=",.317,.935,.833
"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354
"             SP coordinates=",.14,.75,.53

4,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",-.711,-1.6824,-2.1218,"          Z=",2
"  SP coordinates=",.36,.25,.03
"     配位原子:","8d-Fe",": ",-1.6099,-2.9274,-.7539
"              SP coordinates=",.183,.065,.333
"     配位原子:","8d-Fe",": ",-1.6099,-.4374,-.7539
"              SP coordinates=",.183,.435,.333
"8d-Fe",":",-1.6099,-2.9274,-.7539,"          Z=",1
"  SP coordinates=",.183,.065,.333
"     配位原子:","4c-C",":  ",-.711,-1.6824,-2.1218
"             SP coordinates=",.36,.25,.03

5,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",-.711,-1.6824,-2.1218,"          Z=",2
"  SP coordinates=",.36,.25,.03
"     配位原子:","8d-Fe",": ",-1.6099,-2.9274,-.7539
"              SP coordinates=",.183,.065,.333
"     配位原子:","8d-Fe",": ",-1.6099,-.4374,-.7539
"              SP coordinates=",.183,.435,.333
"8d-Fe",":",-1.6099,-.4374,-.7539,"          Z=",1
"  SP coordinates=",.183,.435,.333
"     配位原子:","4c-C",":  ",-.711,-1.6824,-2.1218
"             SP coordinates=",.36,.25,.03

6,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",.711,1.6824,2.1218,"          Z=",2
"  SP coordinates=",.64,.75,.97
"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539
"              SP coordinates=",.817,.565,.667
"     配位原子:","8d-Fe",": ",1.6099,2.9274,.7539
"              SP coordinates=",.817,.935,.667
"8d-Fe",":",1.6099,.4374,.7539,"          Z=",1
"  SP coordinates=",.817,.565,.667
"     配位原子:","4c-C",":  ",.711,1.6824,2.1218
"             SP coordinates=",.64,.75,.97

7,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",.711,1.6824,2.1218,"          Z=",2
"  SP coordinates=",.64,.75,.97
"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539
"              SP coordinates=",.817,.565,.667
"     配位原子:","8d-Fe",": ",1.6099,2.9274,.7539
"              SP coordinates=",.817,.935,.667
"8d-Fe",":",1.6099,2.9274,.7539,"          Z=",1
"  SP coordinates=",.817,.935,.667
"     配位原子:","4c-C",":  ",.711,1.6824,2.1218
"             SP coordinates=",.64,.75,.97

8,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",-1.8283,1.6824,.1354,"          Z=",2
"  SP coordinates=",.14,.75,.53
"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033
"              SP coordinates=",.317,.565,.833
"     配位原子:","8d-Fe",": ",-.9294,2.9274,1.5033
"              SP coordinates=",.317,.935,.833
"8d-Fe",":",-.9294,.4374,1.5033,"          Z=",1
"  SP coordinates=",.317,.565,.833
"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354
"             SP coordinates=",.14,.75,.53

9,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",1.8283,-1.6824,-.1354,"          Z=",2
"  SP coordinates=",.86,.25,.47
"     配位原子:","8d-Fe",": ",.9294,-2.9274,-1.5033
"              SP coordinates=",.683,.065,.167
"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"8d-Fe",":",.9294,-2.9274,-1.5033,"          Z=",1
"  SP coordinates=",.683,.065,.167
"     配位原子:","4c-C",":  ",1.8283,-1.6824,-.1354
"             SP coordinates=",.86,.25,.47

10,"  ","4c-C","---","8d-Fe","      d===",2.0565
"4c-C",":",1.8283,-1.6824,-.1354,"          Z=",2
"  SP coordinates=",.86,.25,.47
"     配位原子:","8d-Fe",": ",.9294,-2.9274,-1.5033
"              SP coordinates=",.683,.065,.167
"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1
"  SP coordinates=",.683,.435,.167
"     配位原子:","4c-C",":  ",1.8283,-1.6824,-.1354
"             SP coordinates=",.86,.25,.47

11,"  ","4c-C","---","8d-Fe","      d===",2.1502
"4c-C",":",-.711,-1.6824,-2.1218,"          Z=",2
"  SP coordinates=",.36,.25,.03
"     配位原子:","8d-Fe",": ",.9294,-2.9274,-1.5033
"              SP coordinates=",.683,.065,.167
"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1
"  SP coordinates=",.683,.435,.167
"     配位原子:","4c-C",":  ",-.711,-1.6824,-2.1218
"             SP coordinates=",.36,.25,.03

12,"  ","4c-C","---","8d-Fe","      d===",2.1502
"4c-C",":",.711,1.6824,2.1218,"          Z=",2
"  SP coordinates=",.64,.75,.97
"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033
"              SP coordinates=",.317,.565,.833
"     配位原子:","8d-Fe",": ",-.9294,2.9274,1.5033
"              SP coordinates=",.317,.935,.833
"8d-Fe",":",-.9294,.4374,1.5033,"          Z=",1
"  SP coordinates=",.317,.565,.833
"     配位原子:","4c-C",":  ",.711,1.6824,2.1218
"             SP coordinates=",.64,.75,.97

13,"  ","4c-C","---","8d-Fe","      d===",2.1502
"4c-C",":",.711,1.6824,2.1218,"          Z=",2
"  SP coordinates=",.64,.75,.97
"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033
"              SP coordinates=",.317,.565,.833
"     配位原子:","8d-Fe",": ",-.9294,2.9274,1.5033
"              SP coordinates=",.317,.935,.833
"8d-Fe",":",-.9294,2.9274,1.5033,"          Z=",1
"  SP coordinates=",.317,.935,.833
"     配位原子:","4c-C",":  ",.711,1.6824,2.1218
"             SP coordinates=",.64,.75,.97

14,"  ","4c-C","---","8d-Fe","      d===",2.1502
"4c-C",":",-.711,-1.6824,-2.1218,"          Z=",2
"  SP coordinates=",.36,.25,.03
"     配位原子:","8d-Fe",": ",.9294,-2.9274,-1.5033
"              SP coordinates=",.683,.065,.167
"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"8d-Fe",":",.9294,-2.9274,-1.5033,"          Z=",1
"  SP coordinates=",.683,.065,.167
"     配位原子:","4c-C",":  ",-.711,-1.6824,-2.1218
"             SP coordinates=",.36,.25,.03

15,"  ","4c-C","---","8d-Fe","      d===",2.3091
"4c-C",":",-1.8283,1.6824,.1354,"          Z=",2
"  SP coordinates=",.14,.75,.53
"     配位原子:","8d-Fe",": ",-1.6099,-.4374,-.7539
"              SP coordinates=",.183,.435,.333
"     配位原子:","8d-Fe",": ",-1.6099,3.8023,-.7539
"              SP coordinates=",.183,1.065,.333
"8d-Fe",":",-1.6099,-.4374,-.7539,"          Z=",1
"  SP coordinates=",.183,.435,.333
"     配位原子:","4c-C",":  ",-1.8283,1.6824,.1354
"             SP coordinates=",.14,.75,.53

16,"  ","4c-C","---","8d-Fe","      d===",2.3091
"4c-C",":",1.8283,-1.6824,-.1354,"          Z=",2
"  SP coordinates=",.86,.25,.47
"     配位原子:","8d-Fe",": ",1.6099,-3.8023,.7539
"              SP coordinates=",.817,-.065,.667
"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539
"              SP coordinates=",.817,.565,.667
"8d-Fe",":",1.6099,.4374,.7539,"          Z=",1
"  SP coordinates=",.817,.565,.667
"     配位原子:","4c-C",":  ",1.8283,-1.6824,-.1354
"             SP coordinates=",.86,.25,.47

17,"  ","8d-Fe","---","8d-Fe","      d===",2.49
"8d-Fe",":",-1.6099,-2.9274,-.7539,"          Z=",1
"  SP coordinates=",.183,.065,.333
"     配位原子:","8d-Fe",": ",-1.6099,-.4374,-.7539
"              SP coordinates=",.183,.435,.333
"8d-Fe",":",-1.6099,-.4374,-.7539,"          Z=",1
"  SP coordinates=",.183,.435,.333
"     配位原子:","8d-Fe",":  ",-1.6099,-2.9274,-.7539
"             SP coordinates=",.183,.065,.333

18,"  ","8d-Fe","---","8d-Fe","      d===",2.49
"8d-Fe",":",-.9294,.4374,1.5033,"          Z=",1
"  SP coordinates=",.317,.565,.833
"     配位原子:","8d-Fe",": ",-.9294,2.9274,1.5033
"              SP coordinates=",.317,.935,.833
"8d-Fe",":",-.9294,2.9274,1.5033,"          Z=",1
"  SP coordinates=",.317,.935,.833
"     配位原子:","8d-Fe",":  ",-.9294,.4374,1.5033
"             SP coordinates=",.317,.565,.833

19,"  ","8d-Fe","---","8d-Fe","      d===",2.49
"8d-Fe",":",.9294,-2.9274,-1.5033,"          Z=",1
"  SP coordinates=",.683,.065,.167
"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1
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"     配位原子:","8d-Fe",":  ",.9294,-2.9274,-1.5033
"             SP coordinates=",.683,.065,.167

20,"  ","8d-Fe","---","8d-Fe","      d===",2.49
"8d-Fe",":",1.6099,.4374,.7539,"          Z=",1
"  SP coordinates=",.817,.565,.667
"     配位原子:","8d-Fe",": ",1.6099,2.9274,.7539
"              SP coordinates=",.817,.935,.667
"8d-Fe",":",1.6099,2.9274,.7539,"          Z=",1
"  SP coordinates=",.817,.935,.667
"     配位原子:","8d-Fe",":  ",1.6099,.4374,.7539
"             SP coordinates=",.817,.565,.667

21,"  ","8d-Fe","---","8d-Fe","      d===",2.5146
"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",2
"  SP coordinates=",.683,.435,.167
"     配位原子:","8d-Fe",": ",1.6099,.4374,-3.7605
"              SP coordinates=",.817,.565,-.333
"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539
"              SP coordinates=",.817,.565,.667
"8d-Fe",":",1.6099,.4374,.7539,"          Z=",2
"  SP coordinates=",.817,.565,.667
"     配位原子:","8d-Fe",":  ",.9294,-.4374,-1.5033
"             SP coordinates=",.683,.435,.167
"     配位原子:","8d-Fe",":  ",.9294,-.4374,3.0111
"             SP coordinates=",.683,.435,1.167

22,"  ","8d-Fe","---","8d-Fe","      d===",2.5146
"8d-Fe",":",-1.6099,-.4374,-.7539,"          Z=",2
"  SP coordinates=",.183,.435,.333
"     配位原子:","8d-Fe",": ",-.9294,.4374,-3.0111
"              SP coordinates=",.317,.565,-.167
"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033
"              SP coordinates=",.317,.565,.833
"8d-Fe",":",-.9294,.4374,1.5033,"          Z=",2
"  SP coordinates=",.317,.565,.833
"     配位原子:","8d-Fe",":  ",-1.6099,-.4374,-.7539
"             SP coordinates=",.183,.435,.333
"     配位原子:","8d-Fe",":  ",-1.6099,-.4374,3.7605
"             SP coordinates=",.183,.435,1.333

23,"  ","4c-Fe","---","8d-Fe","      d===",2.5175
"4c-Fe",":",-.2031,1.6824,-.7539,"          Z=",2
"  SP coordinates=",.46,.75,.333
"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"     配位原子:","8d-Fe",": ",.9294,3.8023,-1.5033
"              SP coordinates=",.683,1.065,.167
"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1
"  SP coordinates=",.683,.435,.167
"     配位原子:","4c-Fe",":  ",-.2031,1.6824,-.7539
"             SP coordinates=",.46,.75,.333

24,"  ","4c-Fe","---","8d-Fe","      d===",2.5175
"4c-Fe",":",.2031,-1.6824,.7539,"          Z=",2
"  SP coordinates=",.54,.25,.667
"     配位原子:","8d-Fe",": ",-.9294,-3.8023,1.5033
"              SP coordinates=",.317,-.065,.833
"     配位原子:","8d-Fe",": ",-.9294,.4374,1.5033
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"8d-Fe",":",-.9294,.4374,1.5033,"          Z=",1
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"     配位原子:","4c-Fe",":  ",.2031,-1.6824,.7539
"             SP coordinates=",.54,.25,.667

25,"  ","4c-Fe","---","8d-Fe","      d===",2.5441
"4c-Fe",":",.2031,-1.6824,.7539,"          Z=",2
"  SP coordinates=",.54,.25,.667
"     配位原子:","8d-Fe",": ",1.6099,-3.8023,.7539
"              SP coordinates=",.817,-.065,.667
"     配位原子:","8d-Fe",": ",1.6099,.4374,.7539
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"     配位原子:","4c-Fe",":  ",.2031,-1.6824,.7539
"             SP coordinates=",.54,.25,.667

26,"  ","4c-Fe","---","8d-Fe","      d===",2.5441
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"     配位原子:","8d-Fe",": ",.9294,-.4374,-1.5033
"              SP coordinates=",.683,.435,.167
"     配位原子:","8d-Fe",": ",.9294,3.8023,-1.5033
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"8d-Fe",":",.9294,-.4374,-1.5033,"          Z=",1
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"     配位原子:","4c-Fe",":  ",2.3362,1.6824,-1.5033
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27,"  ","4c-Fe","---","8d-Fe","      d===",2.5441
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28,"  ","4c-Fe","---","8d-Fe","      d===",2.5441
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29,"  ","4c-Fe","---","4c-Fe","      d===",2.6476
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30,"  ","8d-Fe","---","8d-Fe","      d===",2.6476
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31,"  ","8d-Fe","---","8d-Fe","      d===",2.6476
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32,"  ","8d-Fe","---","8d-Fe","      d===",2.6476
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