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xiaowu787

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PBC    4.7590    4.7590   12.9910   90.0000   90.0000  120.0000 (P1)

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%BLOCK LATTICE_CART
       2.747609931073429       0.000000000000000       4.330333333333333
      -1.373804965536714       2.379500000000001       4.330333333333333
      -1.373804965536714      -2.379500000000000       4.330333333333333
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  O   0.5559999999999998  -0.0559999999999999   0.2500000000000000
  O   0.2500000000000000   0.5559999999999998  -0.0559999999999999
  O  -0.0559999999999999   0.2500000000000000   0.5559999999999998
  O  -0.5559999999999998   0.0559999999999999  -0.2500000000000000
  O  -0.2500000000000000  -0.5559999999999998   0.0559999999999999
  O   0.0559999999999999  -0.2500000000000000  -0.5559999999999998
Al   0.3519999999999999   0.3519999999999999   0.3519999999999999
Al   0.1480000000000001   0.1480000000000001   0.1480000000000001
Al  -0.3519999999999999  -0.3519999999999999  -0.3519999999999999
Al   0.8520000000000000   0.8520000000000000   0.8520000000000000
%ENDBLOCK POSITIONS_FRAC
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bingmou

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xiaowu787(½ð±Ò+5):лл´ð¸´£¡ 2010-11-03 11:35:12
cenwanglai(½ð±Ò+2):лл»Ø¸´£¡ 2010-11-03 13:22:21
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Al2O3
1.0
      2.747609931073429       0.000000000000000       4.330333333333333
      -1.373804965536714       2.379500000000001       4.330333333333333
      -1.373804965536714      -2.379500000000000       4.330333333333333
6 4 !Ç°ÃæÎªOµÄ¸öÊý£¬ºóÃæÎªAlµÄ¸öÊý£¬Õâ¸ö˳ÐòÒªºÍPOTCAR¶ÔÓ¦
Direct !MSµÄ¶¼ÊÇDirect
   0.5559999999999998  -0.0559999999999999   0.2500000000000000
   0.2500000000000000   0.5559999999999998  -0.0559999999999999
  -0.0559999999999999   0.2500000000000000   0.5559999999999998
  -0.5559999999999998   0.0559999999999999  -0.2500000000000000
  -0.2500000000000000  -0.5559999999999998   0.0559999999999999
   0.0559999999999999  -0.2500000000000000  -0.5559999999999998
   0.3519999999999999   0.3519999999999999   0.3519999999999999
   0.1480000000000001   0.1480000000000001   0.1480000000000001
  -0.3519999999999999  -0.3519999999999999  -0.3519999999999999
   0.8520000000000000   0.8520000000000000   0.8520000000000000
3Â¥2010-11-03 11:17:57
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xiaowu787

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•Prototype: ¦ÁAl2O3
•Pearson Symbol: hR10
•Strukturbericht Designation: D51
•Space Group: R3c (Cartesian and lattice coordinate listings available)
•Number: 167
•Reference: Villars and Calvert, Pearson's Handbook, Vol. I, pp. 970-1
•Primitive Vectors:
A1  =  b X + a Y + a Z
A2  =  a X + b Y + a Z
A3  =  a X + a Y + b Z
2Â¥2010-11-03 11:07:33
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xiaowu787

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ÒýÓûØÌû:
Originally posted by bingmou at 2010-11-03 11:17:57:
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Al2O3
1.0
      2.747609931073429       0.000000000000000       4.330333333333333
      -1.373804965536714       2.379500000000001       4.330333333333333
      -1.373804965536714       ...

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4Â¥2010-11-03 11:34:49
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cenwanglai

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¡ï ¡ï ¡ï
bingmou(½ð±Ò+3):¸Ðл·ÖÏí 2010-11-03 14:06:48
xiaowu787(½ð±Ò+5):лл·ÖÏí£¡£¡ 2010-11-03 15:45:25
#Script for Linux. Font Code: UTF-8
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rm -i poscarfromcell

echo "SYSTEM COMMENTS">>poscarfromcell
echo 1 >>poscarfromcell

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cat *.cell | grep -e '^[ ]\+[0-9]\+'>>poscarfromcell

#ÊýÑõÔ­×Ó¸öÊý
L=$(grep -cw "O" *.cell)

#ÊýîæÔ­×Ó¸öÊý
M=$(grep -cw "Ce" *.cell)

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#N=$(grep -cw "X" *.cell)

#ÊäÈë¸÷ÀàÔ­×Ó¸öÊý,Èç¹ûÐèÒª£¬ÏÂÐÐÖÐÔö¼Ó$N
echo $L $M >> poscarfromcell

echo "Selective Dynamic" >>poscarfromcell
echo "Direct" >>poscarfromcell

#ÕÒÑõÔ­×ÓO×ø±ê¡£¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"O"
cat *.cell | awk '$1=="O" {print $2,$3,$4,"T T T"}'>>poscarfromcell

#ÕÒCeÔ­×Ó×ø±ê¡£¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"Ce"
cat *.cell | awk '$1=="Ce" {print $2,$3,$4,"T T T"}'>>poscarfromcell

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#cat *.cell | awk '$1=="X" {print $2,$3,$4,"T T T"}'>>poscarfromcell
5Â¥2010-11-03 13:26:17
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cenwanglai

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6Â¥2010-11-03 13:28:01
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bingmou

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zzy870720z(½ð±Ò+1):ллÌáʾ 2010-11-03 14:14:21
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Originally posted by xiaowu787 at 2010-11-03 11:34:49:



ÓÉÓÚ»ùʧ°üº¬Á˾§¸ñ³£Êý£¬Ö»Ðè°Ñ¾§¸ñËõ·ÅϵÊýÉèΪ1Êǰɡ£ÔÙÎÊһϣ¬¾§¸ñËõ·ÅϵÊýÉèΪ1ºÍͨ¹ýת»»±ä³É½Ï´óµÄÊýÓÐÇø±ðÂð£¿Ð»Ð»£¡

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7Â¥2010-11-03 14:07:28
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xiaowu787

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Originally posted by cenwanglai at 2010-11-03 13:26:17:
#Script for Linux. Font Code: UTF-8
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#ɾ³ýÔ­ÓÐposcarfromcell,ɾ³ýǰѯÎÊ
#*.cellΪMS runningºóÁ¢¼´Í£Ö¹ÖÐÉú³ÉµÄÒþ²ØÎļþ£¬ÏÔʾÒþ²ØÎļþ¼Ðºó¾Í ...

Õâ¸ö½Å±¾Ã»ÓÐÉùÃ÷shell,½Å±¾ÔËÐв»±Ø¿½µ½/usr/bin/Ŀ¼Ï£¬Ò»°ãÖ»ÐèÒª¸ü¸ÄÒ»ÏÂÔËÐÐȨÏ޾ͿÉÒÔÁË¡£Õý×¼±¸²âÊÔÒ»ÏÂ,лл
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cenwanglai

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Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
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Originally posted by xiaowu787 at 2010-11-03 16:14:15:



Õâ¸ö½Å±¾Ã»ÓÐÉùÃ÷shell,½Å±¾ÔËÐв»±Ø¿½µ½/usr/bin/Ŀ¼Ï£¬Ò»°ãÖ»ÐèÒª¸ü¸ÄÒ»ÏÂÔËÐÐȨÏ޾ͿÉÒÔÁË¡£Õý×¼±¸²âÊÔÒ»ÏÂ,лл

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9Â¥2010-11-03 16:17:16
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xiaowu787

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bingmou(½ð±Ò+1):¸Ðл½»Á÷ 2010-11-03 19:54:13
ÒýÓûØÌû:
Originally posted by cenwanglai at 2010-11-03 16:17:16:



ºÇºÇ£¬¸ÕѧϰlinuxµÄʱºò±àдµÄÒ»¸ö½Å±¾£¬ºÜ¾ÃûÓмì²éÁË¡£Ðҿ࣡Äã²âÊÔºó°ïÐÞ¸ÄÔÙ·¢Ò»¸ö°É¡£

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CODE:
#!/bin/sh
#Script for Linux. Font Code: UTF-8
#°Ñ¸ÃÎļþ±£´æµ½/usr/bin/Ŀ¼Ï£¬±ØÒªÊ±ÔËÐÐdos2unixºÍchmod
#ɾ³ýÔ­ÓÐposcarfromcell,ɾ³ýǰѯÎÊ
#*.cellΪMS runningºóÁ¢¼´Í£Ö¹ÖÐÉú³ÉµÄÒþ²ØÎļþ£¬ÏÔʾÒþ²ØÎļþ¼Ðºó¾Í¿ÉÒÔ¿´µ½¡£°Ñ¸ÃÎļþ·Åµ½linuxϹ¤×÷Ŀ¼ÄÚ¡£
#ÔËÐб¾½Å±¾Ç°£¬ÐèҪɾ³ý.cellÎļþ%ENDBLOCK POSITIONS_FRACºóÃæµÄËùÓÐÄÚÈÝ,ÈçÓбØÒª£¬ÔËÐÐdos2unix *.cell
#ÔËÐÐʱȷ±£µ±Ç°Ä¿Â¼Ï½öÓÐÒ»¸ö*.cellÎļþ¡£
#ÔÚÃüÁîÌáʾ·ûÏÂÊäÈëcell2poscar»Ø³µ£¬Éú³ÉÎļþΪposcarfromcell.
#ÓкõÄÐ޸Ľ¨Òé»ò½Å±¾Çë·¢Óʼþ¸ø£º[email]cenwanglai@163.com[/email]

rm -i poscarfromcell

echo "SYSTEM COMMENTS">>poscarfromcell
echo 1 >>poscarfromcell

#²éÕÒ²¢Êä³ö¸ñÊ¸×ø±ê
cat *.cell | grep -e '^[ ]\+[0-9]\+'>>poscarfromcell

#ÊýÑõÔ­×Ó¸öÊý
L=$(grep -cw "O" *.cell)

#ÊýîæÔ­×Ó¸öÊý
M=$(grep -cw "Ce" *.cell)

#ÊýXÔ­×Ó¸öÊý£¬Èç¹ûÐèÒª£¬É¾µôÏÂÒ»ÐпªÊ¼µÄ#£¬²¢Ìæ»»¡°X¡±
#N=$(grep -cw "X" *.cell)

#ÊäÈë¸÷ÀàÔ­×Ó¸öÊý,Èç¹ûÐèÒª£¬ÏÂÐÐÖÐÔö¼Ó$N
echo $L $M >> poscarfromcell

echo "Selective Dynamic" >>poscarfromcell
echo "Direct" >>poscarfromcell

#ÕÒÑõÔ­×ÓO×ø±ê¡£¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"O"
cat *.cell |awk '$1=="O" {printf "%20.16f %20.16f %20.16f %s",$2,$3,$4,"T T T\n"}'>>poscarfromcell
#ÕÒCeÔ­×Ó×ø±ê¡£¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"Ce"
cat *.cell |awk '$1=="Ce" {printf "%20.16f %20.16f %20.16f %s",$2,$3,$4,"T T T\n"}'>>poscarfromcell

#ÕÒXÔ­×Ó×ø±ê£¬Èç¹ûÐèÒª£¬É¾µôÏÂÒ»ÐпªÍ·µÄ#,¸ù¾Ýʵ¼ÊÇé¿öÌæ»»"X"
#cat *.cell | awk '$1=="X" {print $2,$3,$4,"T T T"}'>>poscarfromcell

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[ Last edited by xiaowu787 on 2010-11-3 at 19:28 ]
10Â¥2010-11-03 18:27:47
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[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +7 .6lL 2026-03-18 7/350 2026-03-20 09:10 by xingguangj
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
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