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POSCAR
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huangguiyang
гæ (СÓÐÃûÆø)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 176.1
- ºì»¨: 1
- Ìû×Ó: 84
- ÔÚÏß: 12.9Сʱ
- ³æºÅ: 483011
- ×¢²á: 2007-12-26
2Â¥2012-05-31 22:37:08
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
ÀϺÍɽâ«ËöÅɾŶÎ
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- É¢½ð: 9654
- ºì»¨: 118
- ɳ·¢: 23
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
- ×¢²á: 2008-04-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ·ÂտģÄâ
3Â¥2012-05-31 22:42:57
liuqun
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1856.2
- É¢½ð: 150
- ºì»¨: 1
- Ìû×Ó: 160
- ÔÚÏß: 199.6Сʱ
- ³æºÅ: 784404
- ×¢²á: 2009-06-01
- ÐÔ±ð: MM
- רҵ: ½á¹¹»¯Ñ§
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POSCAR (Pt8 I)2 (P1) ~ E:/l q/medea/medea/BRI- 1 4.3018459245660496 -3.4313492046901199 0.0000000000000006 0.0000000000000000 4.6204698379516600 -2.2422285714285701 7.1909451644825104 7.1909451644825104 16.5322545756676007 16 2 Selective dynamics Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F 0.0000000000000000 0.0000000000000000 0.3213757561882230 F F T 0.3333319070793350 0.1666680929206650 0.2146349644133210 F F T 0.1666680929206650 0.3333319070793350 0.1078282841032430 F F T 0.5000000000000000 0.0000000000000000 0.0000000000000000 F F F 0.5000000000000000 0.0000000000000000 0.3235743474707250 F F T 0.8333318943069110 0.1666680929206650 0.2141518023387300 F F T 0.6666680801482410 0.3333319070793350 0.1079857336496790 F F T 0.0000000000000000 0.5000000000000000 0.0000000000000000 F F F 0.0000000000000000 0.5000000000000000 0.3213705178394570 F F T 0.3333319070793350 0.6666680801482410 0.2146235351891340 F F T 0.1666680929206650 0.8333318943069110 0.1079231321646230 F F T 0.5000000000000000 0.5000000000000000 0.0000000000000000 F F F 0.5000000000000000 0.5000000000000000 0.3237491251008360 F F T 0.8333318943069110 0.6666680801482410 0.2146785497909950 F F T 0.6666680801482410 0.8333318943069110 0.1079854754240590 F F T 0.5587222005322320 0.0590945121264649 0.5458023129401650 T T T 0.4672839513296010 0.5134578609346609 0.5298595151358700 T T T INCAR SYSTEM =TS PREC =Accurate GGA = PE ENCUT =400 ISTART =0;ICHARG =2 ISPIN =1; ISMEAR = 1 SIGMA = 0.01 NSW =200 IBRION =3 POTIM=0 ISIF = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 IOPT = 2 MAXMOVE = 0.2 FDSTEP = 5E-3 ICHGIN = 0 IMAGES = 6 SPING = -5 LCLIMB = .TRUE. |
4Â¥2012-06-01 09:24:15
liuqun
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1856.2
- É¢½ð: 150
- ºì»¨: 1
- Ìû×Ó: 160
- ÔÚÏß: 199.6Сʱ
- ³æºÅ: 784404
- ×¢²á: 2009-06-01
- ÐÔ±ð: MM
- רҵ: ½á¹¹»¯Ñ§
5Â¥2012-06-01 09:25:38
cenwanglai
ÈÙÓþ°æÖ÷ (ÖªÃû×÷¼Ò)
ÀϺÍɽâ«ËöÅɾŶÎ
- 1STÇ¿Ìû: 5
- Ó¦Öú: 46 (СѧÉú)
- ¹ó±ö: 8.842
- ½ð±Ò: 7440.4
- É¢½ð: 9654
- ºì»¨: 118
- ɳ·¢: 23
- Ìû×Ó: 5306
- ÔÚÏß: 1961.4Сʱ
- ³æºÅ: 537452
- ×¢²á: 2008-04-01
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ·ÂտģÄâ
6Â¥2012-06-01 09:45:01














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