±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 7439  |  »Ø¸´: 31
¡¾½±Àø¡¿ ±¾Ìû±»ÆÀ¼Û13´Î£¬×÷Õßxujun16Ôö¼Ó½ð±Ò 9.8 ¸ö
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xujun16

Òø³æ (ÖøÃûдÊÖ)


[×ÊÔ´] ¡¾·ÖÏí¡¿fullprof--bond valence calculation

Ï£ÍûÄܶԴó¼ÒÓÐËù°ïÖú£¡
fulllprof Ó¦ÓÃÊÖ²áÖ®Ò» profile fitting!
fulllprof Ó¦ÓÃÊÖ²áÖ®¶þ ¼ü¼Û¼ÆËã!
example file!
first, input CIF. Then input parameters below! you will get what you want!then open the *.bvs file, you can find the bond valence!
good luck! everyone!





[ Last edited by xujun16 on 2010-5-27 at 21:46 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

MOFsÏà¹Ø±Ø¶Á-¾§ÌåÉú³¤ ¿ÆÑа¡ ŬÁ¦°¡ Ï£ÍûÓÐÓð¡ ¾«»ªÌû-ºÃ×ÊÔ´ Çཷ²»À± À±½·²»Çà
ʵÑé¼¼Êõ ¿¼ÑÐÕæÌ⠽ṹ·ÖÎöÈí¼þѧϰ ÍØÆË
Êé¶ÁÈËÉú·£¬Ô˽»ÌìÏÂÅó£¡ ¹¤×÷

» ²ÂÄãϲ»¶

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sd71469190

ľ³æ (ÖøÃûдÊÖ)


ÁíÍâÄãÓõÄÈí¼þ»¹ÊÇÄǸöBAND-STR?  Â¥Ö÷ÄÜ·ñ˵µÄÏêϸµãÄÅ£¿
4Â¥2010-05-27 21:44:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 32 ¸ö»Ø´ð

sd71469190

ľ³æ (ÖøÃûдÊÖ)


¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶,ÓÅÐãÍÆ¼ö

·Ç³£¸Ðл¥Ö÷µÄ»ý¼«ÏìÓ¦£¬´ó¼Ò¶¼Òª¸øºÃµÄÆÀ¼Û°¢
2Â¥2010-05-27 21:42:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sd71469190

ľ³æ (ÖøÃûдÊÖ)


·Ç³£Ææ¹ÖÎÒµÄcifÊäÈëºó¾Í¼ÆËã²»³öÀ´ÀýÈç valenceµÈ²ÎÊý°¢£¿ÕâÊÇÔõô»ØÊÂÂ¥Ö÷-
3Â¥2010-05-27 21:43:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

xujun16

Òø³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by sd71469190 at 2010-05-27 21:44:03:
ÁíÍâÄãÓõÄÈí¼þ»¹ÊÇÄǸöBAND-STR?  Â¥Ö÷ÄÜ·ñ˵µÄÏêϸµãÄÅ£¿

Êǵģ¡
5Â¥2010-05-27 21:47:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡î ÎÞÐǼ¶ ¡ï Ò»ÐǼ¶ ¡ï¡ï¡ï ÈýÐǼ¶ ¡ï¡ï¡ï¡ï¡ï ÎåÐǼ¶
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] Çóµ÷¼Á +3 wos666 2026-04-03 3/150 2026-04-03 21:36 by lbsjt
[¿¼ÑÐ] 295Çóµ÷¼Á +3 ÉÐټѽ 2026-04-03 4/200 2026-04-03 21:23 by zhq0425
[¿¼ÑÐ] 338Çóµ÷¼Á +4 zzz£¬£¬r 2026-04-03 4/200 2026-04-03 16:39 by lijunpoly
[¿¼ÑÐ] 0705Àíѧ294Çóµ÷¼Á +3 ³É¹û³É¹ûcg5 2026-04-03 3/150 2026-04-03 14:04 by simons1972
[¿¼ÑÐ] 08¹¤¿Æ£¬295£¬½ÓÊÜ¿çרҵµ÷¼Á +8 lmnlzy 2026-03-30 8/400 2026-04-03 13:08 by nalakaiqi
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +10 ²×º£ÇáÖÛe 2026-04-03 11/550 2026-04-03 11:07 by à£à£à£0119
[¿¼ÑÐ] 316Çóµ÷¼Á +14 ÖÛ×Ô¹£ 2026-04-01 18/900 2026-04-03 10:28 by linyelide
[¿¼ÑÐ] »·¾³285·Ö£¬¹ýÁù¼¶£¬Çóµ÷¼Á +9 xhr12 2026-04-02 9/450 2026-04-03 10:23 by »¯Ñ§»¯¹¤Ë¶Ê¿ÕÐÉ
[¿¼ÑÐ] ѧ˶»¯Ñ§¹¤³ÌÓë¼¼Êõ£¬Ò»Ö¾Ô¸Öйúº£Ñó´óѧ320+Çóµ÷¼Á +8 ÅûÐÇºÓ 2026-04-02 8/400 2026-04-02 14:12 by oooqiao
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ìµ÷¼Á +18 ÉîVËÞÉá°É 2026-03-30 19/950 2026-04-02 10:28 by sanrepian
[¿¼ÑÐ] ¿¼Ñе÷¼Á +12 Amber00 2026-03-31 12/600 2026-04-02 09:04 by sanrepian
[¿¼ÑÐ] 070300»¯Ñ§279Çóµ÷¼Á +15 ¹þ¹þ¹þ^_^ 2026-03-31 17/850 2026-04-01 21:37 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] Çóµ÷¼Á0703 +5 ÖܼÎÒ¢ 2026-03-31 8/400 2026-04-01 20:32 by ltltkkk
[¿¼ÑÐ] 311Çóµ÷¼Á +10 ÀîÜÆÐÂ1 2026-03-31 10/500 2026-04-01 14:38 by chenqifeng666
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò© ³õÊÔ274Çóµ÷¼Á +5 С¶£µ±À´ÁË 2026-03-30 6/300 2026-04-01 14:25 by mxj1203
[¿¼ÑÐ] µ÷¼ÁÉêÇë +8 ÕÅÕÅÕÅÕÅzy 2026-03-31 9/450 2026-04-01 08:29 by zjbkx
[¿¼ÑÐ] Çóµ÷¼Á£ºÒ»Ö¾Ô¸£ºÄϾ©´óѧ רҵ£º0705 ×Ü·Ö320 £¬±¾¿Æ985£¬ËÄÁù¼¶Òѹý +3 lfy760306 2026-03-31 3/150 2026-04-01 01:57 by Creta
[¿¼ÑÐ] Ò»Ö¾Ô¸Öк£Ñó320»¯Ñ§¹¤³ÌÓë¼¼Êõѧ˶Çóµ÷¼Á +8 ÅûÐÇºÓ 2026-03-30 8/400 2026-03-31 08:53 by lbsjt
[¿¼ÑÐ] 356Çóµ÷¼Á +4 gysy?s?a 2026-03-28 4/200 2026-03-29 10:32 by ÌÆãå¶ù
[¿¼ÑÐ] 11408Èí¼þ¹¤³ÌÇóµ÷¼Á +3 Qiuѧing 2026-03-28 3/150 2026-03-28 21:50 by zhq0425
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û