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
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
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>
>
>--
>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
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