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majingling

木虫 (小有名气)

[交流] 【求助】Mg4Zn7原子坐标

各位虫友
我做模拟
急需Mg4Zn7的原子坐标
帮帮忙
知道的告诉我
谢谢了
monoclinic
space group number :12
C2/m

[ Last edited by freshgirl on 2009-6-21 at 16:37 ]
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Minicheung

至尊木虫 (职业作家)

★ ★ ★ ★ ★
wuchenwf(金币+5,VIP+0):谢谢 4-30 23:32
psite    Zn1  2x  0.000000000  0.500000000  0.500000000
psite    Zn2  4x  0.250000000  0.250000000  0.500000000
psite    Mg1  4x  0.955596510  0.000000000  0.646891950
psite    Mg2  4x  0.857141830  0.000000000  0.677033670
psite    Mg3  4x  0.409941260  0.000000000  0.250195360
psite    Mg4  4x  0.777621490  0.000000000  0.420179040
psite    Mg5  4x  0.022527880  0.000000000  0.896296800
psite    Mg6  4x  0.322088310  0.000000000  0.286805100
psite    Mg7  4x  0.880913480  0.000000000  0.396104440
psite    Mg8  4x  0.487574270  0.000000000  0.046283840
psite    Mg9  4x  0.102916410  0.000000000  0.095321390
psite   Mg10  4x  0.240325320  0.000000000  0.026241330
psite    Zn3  4x  0.672728380  0.000000000  0.594065560
psite    Zn4  4x  0.633682620  0.000000000  0.465733300
psite    Zn5  4x  0.593452690  0.000000000  0.337971790
psite    Zn6  4x  0.173023390  0.000000000  0.860500020
psite    Zn7  4x  0.137592820  0.000000000  0.733549940
psite    Zn8  4x  0.565386010  0.000000000  0.216670790
psite    Zn9  4x  0.367683680  0.000000000  0.037329840
psite   Zn10  4x  0.304191460  0.000000000  0.821752500
psite   Zn11  8x  0.825175420  0.246310870  0.755424290
psite   Zn12  8x  0.059177680  0.244094970  0.825743520
psite   Zn13  8x  0.206746870  0.236452310  0.100847600
psite   Zn14  8x  0.513096120  0.256006090  0.426559490


http://alloy.phys.cmu.edu/alloyd ... g-35Zn.PAW_GGA.html
2楼2009-04-30 19:48:38
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majingling

木虫 (小有名气)


二楼
多谢了
3楼2009-04-30 20:27:05
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