On 07/17/2011 04:30 PM, GAO Zhe wrote: > Or, you can use the structrue information like below, after all, it may > be easier for you when you do not have or do not want to have > crystallography knowledge: > /*Coll Code* 79587 > *Rec Date * 1996/10/14 > *Chem Name * Magnesium Boride Carbide (1/2/2) > *Structured* Mg B2 C2 > *Sum* C2 B2 Mg1 > *Title* Mg B2 C2, a new graphite-related refractory compound > *Author(s)* Woerle, M.;Nesper, R. > *Reference * Journal of Alloys Compd. > (1994), 216, 75-83 > *Unit Cell * 10.922(2) 9.461(2) 7.459(1) 90. 90. 90. > *Vol* 770.76 > *Z* 16 > *Space Group* C m c a > *SG Number* 64 > *Cryst Sys* orthorhombic > *Atom # OX SITE x y z SOF H * > Mg 1 +0 8 d 0.15343(6) 0 0 1. 0 > Mg 2 +0 8 f 0 0.27981(6) -.0113(1) 1. 0 > B 1 +0 8 e 0.25 0.0946(2) 0.25 1. 0 > B 2 +0 8 f 0 0.5886(2) 0.2760(3) 1. 0 > B 3 +0 16 g 0.1278(2) 0.3415(1) 0.2438(2) 1. 0 > C 1 +0 8 e 0.25 0.9271(2) 0.25 1. 0 > C 2 +0 8 f 0 -.0792(2) 0.2314(2) 1. 0 > C 3 +0 16 g 0.1245(2) 0.1750(1) 0.2231(1) 1. 0 / > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea
From where do you obtain these informations? Regards > > > At 2011-07-17 15:54:23?"Hongsheng Zhao" <zhaohscas at yahoo.com.cn> > wrote: > >>On 07/17/2011 02:38 PM, Eyvaz Isaev wrote: >>> >>> > I want to construct the corresponding crystal structure >>> information for >>> > pwscf based on the above content. Any hints? >>> >>> You have all the information to build the crystal structure. >>> Please read >>> carefully the page info. >> >>I've some puzzles on which are the lattice vectors should be used >>for >>this case. In detail, you can find the following information from >> the >>webpage: http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html >> >>----------------- >> Primitive Vectors: >>A1 = ? a X - ? b Y >>A2 = ? a X + ? b Y >>A3 = c Z >>--------------------- >> >>On the other hand, you can find the following information from >>within >>the mgb2c2.pos file downloaded from here: >>http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos: >> >>-------------- >>Primitive vectors >>a(1) = 5.46100000 -4.73050000 0.00000000 >>a(2) = 5.46100000 4.73050000 0.00000000 >>a(3) = 0.00000000 0.00000000 7.45900000 >>-------------- >> >>So in this case, what's the lattice vectors should I used to >>construct >>the unit cell, i.e., the [a(1),a(2), a(3)] or the [a,b,c] should >>be used? >> >>Furthermore, you can find fourty basis vectors listed for MgB2C2 on >> the >>webpage: http://cst-www.nrl.navy.mil/lattice/struk/mgb2c2.html. What's >>the usage of these basis vectors? >> >>Regards >>> >>> Bests, >>> Eyvaz. >>> ------------------------------------------------------------------- >>> Prof. Eyvaz Isaev, >>> Department of Physics, Chemistry, and Biology (IFM), Linkoping >>> University, Sweden >>> Theoretical Physics Department, Moscow State Institute of Steel & >>> Alloys, Russia, >>> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com >>> ------------------------------------------------------------------------ >>> *From:* Hongsheng Zhao <zhaohscas at yahoo.com.cn> >>> *To:* PWSCF Forum <pw_forum at pwscf.org> >>> *Sent:* Sunday, July 17, 2011 7:24 AM >>> *Subject:* [Pw_forum] Input file for MgB2C2. >>> >>> Hi all, >>> >>> I obtain the xyz format crystal structure information for MgB2C2 >>> - with >>> the spacegroup of Cmca (#64) - from the following webpage: >>> >>> http://cst-www.nrl.navy.mil/lattice/struk.xmol/mgb2c2.pos >>> >>> >>> >>> I want to construct the corresponding crystal structure >>> information for >>> pwscf based on the above content. Any hints? >>> >>> Regards >>> -- >>> Hongsheng Zhao <zhaohscas at yahoo.com.cn <mailto:zhaohscas at >>> yahoo.com.cn>> >>> School of Physics and Electrical Information Science, >>> Ningxia University, Yinchuan 750021, China >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >>-- >>Hongsheng Zhao <zhaohscas at yahoo.com.cn> >>School of Physics and Electrical Information Science, >>Ningxia University, Yinchuan 750021, China >>_______________________________________________ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
