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徐雪菲: 金币+40, ★★★★★最佳答案 2016-03-13 17:00:49
根据你的diamond重新算了下，这下可以了。
##################
1:X74-80 in P-1 #2
##################
Topology for Zn1
--------------------
Atom Zn1 links by bridge ligands and has
Common vertex with R(A-A)
X 1 0.0000 0.0000 0.0000 ( 0 0 0) 6.651A 1
X 1 1.0000 1.0000 0.0000 ( 1 1 0) 8.168A 1
Zn 1 0.5739 1.3399 1.4970 ( 1 2 2) 11.210A 1
Topology for X1
--------------------
Atom X1 links by bridge ligands and has
Common vertex with R(A-A)
Zn 1 0.4261 0.6601 0.5030 ( 0 0 0) 6.651A 1
Zn 1 -0.4261 -0.6601 -0.5030 ( 0 0 0) 6.651A 1
Zn 1 -0.5739 -0.3399 0.5030 (-1-1 0) 8.168A 1
Zn 1 0.5739 0.3399 -0.5030 ( 1 1 0) 8.168A 1
-------------------------
Structural group analysis
-------------------------
-------------------------
Structural group No 1
-------------------------
Structure consists of layers ( 2-2 1) with XZn2
Num. groups=1; Thickness=4.00; Min.Distance=3.273
Coordination sequences
----------------------
Zn1: 1 2 3 4 5 6 7 8 9 10
Num 3 7 10 13 17 20 23 27 30 33
Cum 4 11 21 34 51 71 94 121 151 184
----------------------
X1: 1 2 3 4 5 6 7 8 9 10
Num 4 6 10 14 16 20 24 26 30 34
Cum 5 11 21 35 51 71 95 121 151 185
----------------------
TD10=184
Vertex symbols for selected sublattice
--------------------------------------
Zn1 Point symbol:{4.6^2}
Extended point symbol:[4.6.6]
--------------------------------------
X1 Point symbol:{4^2.6^2.8^2}
Extended point symbol:[4.4.6.6.8(2).8(2)]
--------------------------------------
Point symbol for net: {4.6^2}2{4^2.6^2.8^2}
3,4-c net with stoichiometry (3-c)2(4-c); 2-nodal net
New topology, please, contact the authors (16813 types in 3 databases)
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2016-03-13 14:30:39, 48.4 K
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