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1楼2014-05-13 15:00:26

xhtangxh

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6楼: Originally posted by 雨梦无声 at 2014-05-15 12:13:28
看楼下

...

那不是完整的JCPDS或PDF卡片，标准卡片上的很多信息没有包含在内，楼上给你的只是Jade按一定格式输出的部分数据。有关完整卡片的格式，你可以看看这个帖子：
http://muchong.com/bbs/viewthread.php?tid=6520917

7楼2014-05-16 07:10:22

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xhtangxh

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感谢参与，应助指数 +1
雨梦无声: 金币+1, ★有帮助 2014-05-14 13:06:44

Card Information
Names: Iron Oxide
Maghemite- C , syn
Formula: Fe2 O3
PDF Number: 39-1346
Quality: star
Subfiles: inorganic mineral alloy COR FOR PHR

Cell and Symmetry Information
System: cubic Space Group: P4132 (no. 213)
a: 8.3515
Density (Dm): 4.900 Density (Dx): 4.860 Z: 10.667

Instrument Information
Radiation: CuKa Wavelength: 1.54178    Filter: Graph
Instrument(d): diffractometer Cut Off: 15.0 Standard: Si
Instrument(I): diffractometer I type: peak heights
I/Icor: 1.4

Comments and Additional Information
Colour: Light brown
Source: Sample from Control Data as used in hard disks.
Optical: B=2.74
General: Optical data on specimen from Iron Mountain, Shasta County, California, USA.
Preparation: Space group dependent upon preparation (Bernal et al.).
Pattern: To replace 00-004-0755 and 00-024-0081.
General: Pattern reviewed by Syvinski, W., McCarthy, G., North Dakota State University, Fargo, North Dakota, USA,  ICDD Grant-in-Aid (1990).  Agrees well with experimental pattern.  Additional weak reflections [indicated by brackets] were observed.

Literature References
General: Schulz, D., McCarthy, G., North Dakota StateUniversity, Fargo, North Dakota, USA. ICDD Grant-in-Aid          (1987)
Preparation: Bernal, J., Dasgupta, D., Mackay, A. Nature (London)  180 645 (1957)
Optical: Deer, W., Howie, R., Zussman, J. Rock Forming Minerals 5 73 (1961)
Unit Cell: Lindsley, D. Min. Soc. of America, Short Course Notes (Wash., D.C.) 3  L-18 (1976)

Peak Data
PeakList
   h    k    l    d    I
   1    1    0 5.9180    5
   1    1    1 4.8220    4
   2    1    0 3.7400    5
   2    1    1 3.4110    5
   2    2    0 2.9530    35
   2    2    1 2.7840    2
   3    1    0 2.6435    2
   3    1    1 2.5177    100
   2    2    2 2.4119    3
   3    2    0 2.3163    1
   3    2    1 2.2320    1
   4    0    0 2.0886    16
   4    1    0 2.0255    1
   3    3    0 1.9685    1
   4    2    1 1.8224    2
   4    2    2 1.7045    10
   4    3    0 1.6703    1
   5    1    0 1.6379    1
   5    1    1 1.6073    24
   5    2    0 1.5507    1
   5    2    1 1.5248    2
   4    4    0 1.4758    34
   4    4    1 1.4537    1
   5    3    0 1.4322    1
   4    4    2 1.3919    1
   6    1    0 1.3730    1
   6    1    1 1.3547    1
   6    2    0 1.3204    3
   5    4    0 1.3042    1
   5    3    3 1.2730    5
   6    2    2 1.2590    2
   6    3    0 1.2450    1
   6    3    1 1.2314    1
   4    4    4 1.2053    1
   6    3    2 1.1931    1
   7    1    0 1.1810    1
   7    2    1 1.1365    1
   6    4    2 1.1159    2
   7    3    0 1.0966    1
   7    3    1 1.0872    7
   8    0    0 1.0439    3

2楼2014-05-14 12:29:25

雨梦无声

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2楼: Originally posted by xhtangxh at 2014-05-14 12:29:25
Card Information
Names: Iron Oxide
Maghemite- C , syn
Formula: Fe2 O3
PDF Number: 39-1346
Quality: star
Subfiles: inorganic mineral alloy COR FOR PHR

Cell and Symmetry Information
System: ...

这个我找到了，不是这个，要完整的卡片

3楼2014-05-14 13:06:05

xhtangxh

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CMEI: 6
应助: 773 (博后)
金币: 17832.4
红花: 107
帖子: 2676
在线: 599.3小时
虫号: 428580
注册: 2007-08-04
专业: 催化化学

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3楼: Originally posted by 雨梦无声 at 2014-05-14 13:06:05
这个我找到了，不是这个，要完整的卡片...

你说的“完整的卡片”是什么样的格式？这就是JCPDS No.39-1346的完整信息。你指的应该是含有原子坐标的PDF-4格式的卡片吧？

4楼2014-05-15 00:16:48