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wgfz1979

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(1)ÓÃwingx¶ÔCIFÎļþ²úÉúµÄplaton.lst), ÆäÖÐÇâ¼üÖÐÓÐÕâÑùµÄ´úÂë
          H24---O3   4564:  x, 3/2-y, -1/2+z

(2)¶øÓÃXP²úÉúµÄµÄ´úÂëÈ´ÊÇ:
      
         H24---O3   4575: x, 3/2-y, -1/2+z

(ÒòΪ4555:  x, 1/2-y, -1/2+z, ËùÒÔ4575Ó¦¸ÃÊÇ:x, 3/2-y, -1/2+z)

Ç°ÃæµÄÄǸöºÅ²»Ò»ÖÂ:Ò»¸öÊÇ4564,ÁíÒ»¸öÊÇ4575.ÕâÊÇÔõô»ØÊÂÄØ?

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http://g.zhubajie.com/urllink.php?id=2899020cwyzd3wxv2gf7m37

[ Last edited by wgfz1979 on 2008-9-5 at 15:45 ]
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sswgf1979

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3Â¥2008-09-05 17:46:18
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xi2004

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ÓÐµãÆæ¹Ö. Ò»ÖÖ½âÊÍÊÇÄãµÄCIFÖеÄ×ø±êºÍ.ins .resÖеÄÔ­×Ó×ø±ê²»Ò»ÖÂ?
xi2004-emuch@163.com
2Â¥2008-09-05 15:38:56
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xi2004

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡ï
wgfz1979(½ð±Ò+1,VIP+0):XIEXIE!
ÀÏÐÖ, ºÃÏóÒòΪÄãµÄFe µÄyΪ 1.32, platon¼ÆËãʱ¿ÉÄܰïÄãÒÆ¶¯ÁË. (ÎÒ²»ÊìϤplaton)

¿´platon ¸ø³öµÄ

Fe(1)       0.41359(4)     0.17749(4)     0.67522(5)   
Ti(1)       0.07974(5)     0.73148(5)     0.57151(6)

¶øÄãµÄ
res, cifÖÐ

Fe1    5   0.413592   1.322509   0.175224  11.000000   0.045640 =
Ti1    4   0.079743   0.768519   0.071508  11.000000   0.041260 =   

ËùÒÔ, ÒªÓÃxpÖеÄ.
ÄãÍêÈ«¿ÉÒÔÔÚ.resÖмÓÇâ¼ü¼ÆËã°¡.
xi2004-emuch@163.com
4Â¥2008-09-05 18:05:38
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wgfz1979

Í­³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
Originally posted by xi2004 at 2008-9-5 18:05:
ÀÏÐÖ, ºÃÏóÒòΪÄãµÄFe µÄyΪ 1.32, platon¼ÆËãʱ¿ÉÄܰïÄãÒÆ¶¯ÁË. (ÎÒ²»ÊìϤplaton)

¿´platon ¸ø³öµÄ

Fe(1)       0.41359(4)     0.17749(4)     0.67522(5)   
Ti(1)       0.07974(5)     0.73148(5)  ...

Ôõô¼ÆËã°¡?Çë¸ø³öÏêϸ²½Öè!
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