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minmin_0082003

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Originally posted by xhsh at 2009-12-19 19:41:
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wuchenwf(½ð±Ò+3):xiexie 2010-03-07 01:28
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Originally posted by minmin_0082003 at 2009-12-14 15:55:03:
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[ Last edited by minmin_0082003 on 2009-12-14 at 16:16 ]

# UNIT CELL AND ATOMIC POSITIONS

# UNIT CELL
LatticeConstant       2.92311 Ang
%block LatticeVectors
1.000000000   0.00000000000   0.0000000000
0.500000000   0.86602540378   0.0000000000
0.000000000   0.00000000000   2.4494897428
%endblock LatticeVectors

# Atomic coordinates
NumberOfAtoms 3
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
       0.000000000       0.000000000       0.000000000    1
       0.500000000       0.288675135       0.816496581    1
       0.500000000      -0.288675135       1.632993162    1
%endblock AtomicCoordinatesAndAtomicSpecies

%block SuperCell
1 0 0
0 1 0
0 0 5
%endblock SuperCell


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