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dft_tools/doc/tutorials/nio_csc_vasp/POSCAR
2023-06-19 17:30:02 -04:00

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NiO
4.17 #taken from 9x9x9 with sigma=0.2 ismear=2
+0.0000000000 +0.5000000000 +0.5000000000
+0.5000000000 +0.0000000000 +0.5000000000
+0.5000000000 +0.5000000000 +0.0000000000
Ni O
1 1
Direct
+0.0000000000 +0.0000000000 +0.0000000000
+0.5000000000 +0.5000000000 +0.5000000000