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Hello~ I`m being in Korea University of Technology and Education....junior...
Hm..This coordinates recorded on the homepage...
first line is POSCAR(maybe....;;)
second line is cartesian coordinates
And..down......;;;..I made POSCAR..
hm.. result is same(Energy).....why?????

Ti 0.00000000 0.00000000 0.00000000
(0.00000000 0.00000000 0.00000000)
Ti 0.50000000 0.50000000 0.50000000
(2.29686500 2.29686500 1.479060000
O 0.30530000 0.30530000 0.00000000
(1.40246577 1.40246577 0.00000000)
O -0.30530000 -0.30530000 0.00000000
(-1.40246577 -1.40246577 0.00000000)
O 0.80530000 0.19470000 0.50000000
(3.69933077 0.89439923 1.47906000)
O 0.19470000 0.80530000 0.50000000
(0.89439923 3.69933077 1.47906000)



0.000 0.000 0.000
0.500 0.500 0.500
0.305 0.305 0.000
0.695 0.695 0.000
0.195 0.805 0.500
0.805 0.195 0.500


TiO2..rutile structure..
Lattice parameter is a=b=4.594, c=2.958..



<span class='smallblacktext'>[ Edited ]</span>

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