主题:求助:BSCCO

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silva
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有哪位高手知道BSCCO(如Bi2201,Bi2212,Bi2223)单胞的原子位置坐标啊?因为做模拟必须得有位置坐标,找了好久也没找到,谢谢!
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fengsix
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怪味陈皮
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在网上查到的,别人用过的,不能保证准确性。
Bi-2201 Orthorhombic
0.53826,0.53761,2.4384
space group:66 Cccm
Bi,0.2255,0.0,0.0671
Ca,0.2533,0.5,0.1810,0.2
Cu,0.25,0.0,0.25
O,0.0,0.25,0.242
O,0.25,0.5,0.02215
O,0.306,0.0,0.145
Sr,0.2533,0.5,0.1810,0.8


Bi-2212 Orthorhombic
0.5401,0.539nm,3.0777
space group:66 Cccm
Bi,0.052,0.2745,0.0524
Ca,0.5,0.25,0.25
Cu,0.5,0.75,0.3033
O,0,0.25,0.385
O,0.25,0.5,0.201
O,0.5,0.27,0.0524
O,0.75,0,0.201
Sr,0,0.75,0.3597

Bi-2223(2) Tetragonal
0.3814 3.7
space group:139 I4/mmm
Bi,0.5000,0.5000,0.2200
Ca,0.0000,0.0000,0.0500
Cu,0.0000,0.0000,0.0900
Cu,0.5000,0.5000,0.0000
O,0.5000,0.0000,0.0000
O,0.5000,0.0000,0.0870
O,0.5000,0.5000,0.1600
O,0.5000,0.5000,0.2720
Sr,0.0000,0.0000,0.1440
silva
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太感谢了!还想问一下,能告诉我从哪里查到的吗?
我有pdf卡片。
再次感谢各位高手。
怪味陈皮
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http//cimewww.epfl.ch,我原来在版上给大家推荐过,这是一个在线模拟的网站。有些用户会把数据放在用户数据库里,如果查不到材料的结构数据,可以到这里来碰碰运气。
手机版: 求助:BSCCO
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