[Pw_forum] Input file for MgB2C2.

Hongsheng Zhao zhaohscas at yahoo.com.cn
Sun Jul 17 05:24:22 CEST 2011


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

The contents of this file is as follows:

------------
    102
Mg B_2 C_2 & Cmca D_{2h}^{18} #64 & oC80 & Worle&Nesper, J. 
Alloy&Compounds 216
C      2.73050000     5.42020690     5.59425000
B      2.73050000     8.56598940     5.59425000
B      2.73050000     3.83548940     5.59425000
C      2.73050000     0.68970690     5.59425000
Mg     1.67576250     9.46100000     0.00000000
Mg     0.00000000     6.81371760     0.08428670
B      8.19150000     8.56598940     5.59425000
B      0.00000000     8.62275540     5.78818400
C      8.19150000     5.42020690     5.59425000
C      8.19150000     0.68970690     5.59425000
C      0.00000000     8.71168880     1.72601260
Mg     1.67576250     9.46100000     7.45900000
B      0.00000000     3.89225540     5.40031600
B      1.39583160     6.23006850     5.64049580
B      1.39583160     7.96143150     1.91099580
B      1.39583160     1.49956850     5.54800420
C      1.35978900     7.80532500     5.79489710
C      1.35978900     6.38617500     2.06539710
C      1.35978900     3.07482500     5.39360290
B      5.46100000     8.62275540     5.40031600
B      6.85683160     6.23006850     5.54800420
C      6.82078900     7.80532500     5.39360290
Mg     1.67576250     0.00000000     0.00000000
Mg     1.67576250     4.73050000     3.72950000
Mg     0.00000000     2.08321760     3.64521330
Mg     0.00000000     7.37778240     3.81378670
B      2.73050000     0.89501060     1.86475000
B      8.19150000     3.83548940     5.59425000
B      2.73050000     5.62551060     1.86475000
B      0.00000000     5.56874460     2.05868400
B      1.39583160     3.23093150     1.81850420
C      2.73050000     8.77129310     1.86475000
C      0.00000000     5.47981120     5.45551260
C      0.00000000     3.98118880     2.00348740
C      1.35978900     1.65567500     1.66410290
Mg     1.67576250     0.00000000     7.45900000
Mg     0.00000000     2.64728240     7.37471330
C      0.00000000     0.74931120     5.73298740
Mg     7.13676250     4.73050000     0.00000000
Mg     3.78523750     4.73050000     0.00000000
Mg     3.78523750     9.46100000     3.72950000
Mg     7.13676250     9.46100000     3.72950000
Mg     5.46100000     6.81371760     3.64521330
Mg     5.46100000     2.08321760     0.08428670
B      8.19150000     5.62551060     1.86475000
B      5.46100000     3.89225540     5.78818400
B      6.85683160     7.96143150     1.81850420
B      4.06516840     6.23006850     5.54800420
B      4.06516840     7.96143150     1.81850420
C      5.46100000     3.98118880     1.72601260
C      5.46100000     8.71168880     2.00348740
C      6.82078900     6.38617500     1.66410290
C      4.10121100     7.80532500     5.39360290
C      4.10121100     6.38617500     1.66410290
Mg     7.13676250     4.73050000     7.45900000
Mg     3.78523750     4.73050000     7.45900000
Mg     5.46100000     7.37778240     7.37471330
B      6.85683160     1.49956850     5.64049580
B      4.06516840     1.49956850     5.64049580
B      6.85683160     3.23093150     1.91099580
C      5.46100000     5.47981120     5.73298740
C      6.82078900     3.07482500     5.79489710
C      4.10121100     3.07482500     5.79489710
C      6.82078900     1.65567500     2.06539710
Mg     9.24623750     9.46100000     0.00000000
Mg    10.92200000     6.81371760     0.08428670
B     10.92200000     8.62275540     5.78818400
C     10.92200000     8.71168880     1.72601260
Mg     9.24623750     9.46100000     7.45900000
B     10.92200000     3.89225540     5.40031600
B      9.52616840     6.23006850     5.64049580
C      9.56221100     7.80532500     5.79489710
B      0.00000000     0.83824460     1.67081600
C      2.73050000     4.04079310     1.86475000
Mg     3.78523750     0.00000000     3.72950000
Mg     7.13676250     0.00000000     3.72950000
Mg     5.46100000     2.64728240     3.81378670
B      8.19150000     0.89501060     1.86475000
B      5.46100000     0.83824460     2.05868400
B      5.46100000     5.56874460     1.67081600
B      4.06516840     3.23093150     1.91099580
C      8.19150000     4.04079310     1.86475000
C      8.19150000     8.77129310     1.86475000
C      5.46100000     0.74931120     5.45551260
C      4.10121100     1.65567500     2.06539710
Mg     9.24623750     0.00000000     0.00000000
Mg     9.24623750     4.73050000     3.72950000
Mg    10.92200000     2.08321760     3.64521330
Mg    10.92200000     7.37778240     3.81378670
B     10.92200000     5.56874460     2.05868400
B      9.52616840     1.49956850     5.54800420
B      9.52616840     7.96143150     1.91099580
B      9.52616840     3.23093150     1.81850420
C     10.92200000     5.47981120     5.45551260
C     10.92200000     3.98118880     2.00348740
C      9.56221100     3.07482500     5.39360290
C      9.56221100     6.38617500     2.06539710
C      9.56221100     1.65567500     1.66410290
Mg     9.24623750     0.00000000     7.45900000
Mg    10.92200000     2.64728240     7.37471330
C     10.92200000     0.74931120     5.73298740
B     10.92200000     0.83824460     1.67081600


****************************************


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


Volume = 385.38058014


Reciprocal vectors
b(1) =   0.09155832 -0.10569707  0.00000000
b(2) =   0.09155832  0.10569707  0.00000000
b(3) =   0.00000000  0.00000000  0.13406623


Basis Vectors:
Atom    Lattice Coordinates                Cartesian Coordinates

Mg  0.15343000  0.15343000  0.00000000     1.67576250  0.00000000 0.00000000
Mg -0.15343000 -0.15343000  0.00000000    -1.67576250  0.00000000 0.00000000
Mg -0.65343000  0.34657000  0.50000000    -1.67576250  4.73050000 3.72950000
Mg -0.34657000  0.65343000  0.50000000     1.67576250  4.73050000 3.72950000
Mg -0.27981000  0.27981000 -0.01130000     0.00000000  2.64728240 
-0.08428670
Mg -0.22019000  0.22019000  0.48870000     0.00000000  2.08321760 3.64521330
Mg -0.77981000  0.77981000  0.51130000     0.00000000  7.37778240 3.81378670
Mg  0.27981000 -0.27981000  0.01130000     0.00000000 -2.64728240 0.08428670
B   0.15540000  0.34460000  0.25000000     2.73050000  0.89501060 1.86475000
B   0.34460000  1.15540000  0.75000000     8.19150000  3.83548940 5.59425000
B   0.84460000  0.65540000  0.75000000     8.19150000 -0.89501060 5.59425000
B  -0.34460000  0.84460000  0.25000000     2.73050000  5.62551060 1.86475000
B  -0.58860000  0.58860000  0.27600000     0.00000000  5.56874460 2.05868400
B   0.08860000 -0.08860000  0.77600000     0.00000000 -0.83824460 5.78818400
B  -1.08860000  1.08860000  0.22400000     0.00000000 10.29924460 1.67081600
B   0.58860000 -0.58860000 -0.27600000     0.00000000 -5.56874460 
-2.05868400
B  -0.21370000  0.46930000  0.24380000     1.39583160  3.23093150 1.81850420
B  -0.28630000  0.03070000  0.74380000    -1.39583160  1.49956850 5.54800420
B  -0.96930000  0.71370000  0.25620000    -1.39583160  7.96143150 1.91099580
B   0.46930000 -0.21370000 -0.24380000     1.39583160 -3.23093150 
-1.81850420
B   0.21370000 -0.46930000 -0.24380000    -1.39583160 -3.23093150 
-1.81850420
B   0.28630000 -0.03070000 -0.74380000     1.39583160 -1.49956850 
-5.54800420
B   0.96930000 -0.71370000 -0.25620000     1.39583160 -7.96143150 
-1.91099580
B  -0.46930000  0.21370000  0.24380000    -1.39583160  3.23093150 1.81850420
C  -0.67710000  1.17710000  0.25000000     2.73050000  8.77129310 1.86475000
C   1.17710000  0.32290000  0.75000000     8.19150000 -4.04079310 5.59425000
C   1.67710000 -0.17710000  0.75000000     8.19150000 -8.77129310 5.59425000
C  -1.17710000  1.67710000  0.25000000     2.73050000 13.50179310 1.86475000
C   0.07920000 -0.07920000  0.23140000     0.00000000 -0.74931120 1.72601260
C  -0.57920000  0.57920000  0.73140000     0.00000000  5.47981120 5.45551260
C  -0.42080000  0.42080000  0.26860000     0.00000000  3.98118880 2.00348740
C  -0.07920000  0.07920000 -0.23140000     0.00000000  0.74931120 
-1.72601260
C  -0.05050000  0.29950000  0.22310000     1.35978900  1.65567500 1.66410290
C  -0.44950000  0.20050000  0.72310000    -1.35978900  3.07482500 5.39360290
C  -0.79950000  0.55050000  0.27690000    -1.35978900  6.38617500 2.06539710
C   0.29950000 -0.05050000 -0.22310000     1.35978900 -1.65567500 
-1.66410290
C   0.05050000 -0.29950000 -0.22310000    -1.35978900 -1.65567500 
-1.66410290
C   0.44950000 -0.20050000 -0.72310000     1.35978900 -3.07482500 
-5.39360290
C   0.79950000 -0.55050000 -0.27690000     1.35978900 -6.38617500 
-2.06539710
C  -0.29950000  0.05050000  0.22310000    -1.35978900  1.65567500 1.66410290
------------

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>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China




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