Vasp's POSCAR format

Note

Reference

The format is identified by the extension vasp, poscar or contcar. Alternatively, the basenames poscar and contcar identify the format as well.

Examples

Ammonia molecular crystal in pre Vasp 5 POSCAR format:

 H  N 
 1.0000000000000000
     5.0133599999999996    0.0000000000000000    0.0000000000000000
     0.0000000000000000    5.0133599999999996    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0133599999999996
  12   4
Cartesian
  2.1985588943999996  1.7639005823999998  0.8801454815999999
  1.7639005823999998  0.8801454815999999  2.1985588943999996
  0.8801454815999999  2.1985588943999996  1.7639005823999998
  4.8411510839999998  1.6194155471999998  4.9398140088000000
  4.3563090384000001  2.4998116967999997  3.6324801215999996
  3.5195792543999995  1.1535741359999998  4.0840334567999994
  4.0840334567999994  3.5195792543999995  1.1535741359999998
  4.9398140088000000  4.8411510839999998  1.6194155471999998
  3.6324801215999996  4.3563090384000001  2.4998116967999997
  2.4998116967999997  3.6324801215999996  4.3563090384000001
  1.1535741359999998  4.0840334567999994  3.5195792543999995
  1.6194155471999998  4.9398140088000000  4.8411510839999998
  1.3746131783999997  1.3746131783999997  1.3746131783999997
  3.9981545999999994  1.9910559239999999  4.4636450759999997
  4.4636450759999997  3.9981545999999994  1.9910559239999999
  1.9910559239999999  4.4636450759999997  3.9981545999999994

Carbondioxide in POSCAR format:

4CO2
    1.00000000000000
    5.68032000000000    0.00000000000000    0.00000000000000
    0.00000000000000    5.68032000000000    0.00000000000000
    0.00000000000000    0.00000000000000    5.68032000000000
 C    O   
 4 8
Cartesian
    0.94412598720000    0.94378516800000    0.95435056320000
    3.71799665280000    0.95565703680000    3.73168622400000
    3.71595173760000    3.71492928000000    0.96923300160000
    0.95298728640000    3.72208648320000    3.72969811200000
    1.62139054080000    1.61906160960000    1.63138790400000
    0.26566856640000    0.26941757760000    0.27765404160000
    4.39145539200000    1.63462568640000    3.05459208000000
    3.04408348800000    0.27646117440000    4.40804192640000
    4.39105776960000    3.04164095040000    0.28810583040000
    3.03999365760000    4.38793359360000    1.64973533760000
    0.27413224320000    4.40037349440000    3.05737543680000
    1.63121749440000    3.04345865280000    4.40230480320000

Extensions

No extension implemented to the original format.

Missing Features

The implementation of this format is (to our knowledge) feature-complete.

Note

Feel free to bring missing features to our attention by opening an issue.