[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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