3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
dft_tools/python/converters/vasp/test/_vaspio/POSCAR.complex
Oleg E. Peil 0cec37f3fc Added 'type_of_ion' list to class Poscar
A list 'type_of_ion' mapping ion index to their types is added
to class Poscar. A corresponding test is also added.
2015-10-11 14:03:13 +02:00

29 lines
1.3 KiB
Plaintext

NdNiO3
1.0
5.3871197701 0.0000000000 0.0000000000
0.0000000000 5.3826699257 0.0000000000
0.0000000000 0.0000000000 7.6093997955
Nd Ni O
4 4 12
Direct
0.995800018 0.035000000 0.250000000
0.004199982 0.964999974 0.750000000
0.495800018 0.465000004 0.750000000
0.504199982 0.535000026 0.250000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000
0.500000000 0.000000000 0.500000000
0.000000000 0.500000000 0.500000000
0.069300003 0.489699990 0.250000000
0.930700004 0.510300040 0.750000000
0.569299996 0.010300010 0.750000000
0.430700004 0.989699960 0.250000000
0.716600001 0.287099987 0.039500002
0.283399999 0.712900043 0.960500002
0.216600001 0.212900013 0.960500002
0.783399999 0.787099957 0.039500002
0.283399999 0.712900043 0.539499998
0.716600001 0.287099987 0.460500002
0.783399999 0.787099957 0.460500002
0.216600001 0.212900013 0.539499998