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VASP POSCAR

POSCAR VASP Wiki

The POSCAR file contains the periodic boundary geometry of the VASP calculation. The POSCAR/.vasp is a proprietary file format used only by VASP and many visualization programs can open it.

Explanation of POSCAR File from Lesson 2

This is a .vasp or POSCAR file. It is a proprietary format for VASP but is also a good standard in the industry for unitcell cell containing structures.

It contains unitcell information and the coordinates are positional/fractional coordinates.

Line 1 is a comment line. (In older versions of VASP it contained system information)

Line 2 contains a float of the lattice constant (a constant that is multiplied across the lattice matrix)

Lines 3-5 contains the lattice matrix (a 3d vector to describe the unitcell).

Line 6 contains species information.

Line 7 contains the amount of each species.

Line 8 contains information on coordinate units. Direct means positional/fractional coordinates and Cartesian means coordinate units are in angstroms.

Lines 9->end contains a,b,c coordinates for each atom described in lines 6-7.

thymine.vasp
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C8 H9 N3 O2
1.0
    11.2596998215         0.0000000000         0.0000000000
        0.0000000000         4.4117999077         0.0000000000
    -2.5300564938         0.0000000000        17.4430679131
    N    C    O    H
12   32    8   36
Direct
    0.690150023         0.433800012         0.166140005
    0.309849977         0.566200018         0.833859980
    0.309849977         0.933799982         0.333859980
    0.690150023         0.066199988         0.666140020
    0.571659982         0.732699990         0.077249996
    0.428340018         0.267300010         0.922749996
    0.428340018         0.232699990         0.422749996
    0.571659982         0.767300010         0.577250004
    0.916289985         0.723900020         0.325919986
    0.083710015         0.276099980         0.674080014
    0.083710015         0.223900020         0.174080014
    0.916289985         0.776099980         0.825919986
    0.576129973         0.535499990         0.137720004
    0.423870027         0.464500010         0.862280011
    0.423870027         0.035499990         0.362280011
    0.576129973         0.964500010         0.637719989
    0.666620016         0.831700027         0.042330001
    0.333379984         0.168299973         0.957669973
    0.333379984         0.331700027         0.457670003
    0.666620016         0.668299973         0.542330027
    0.782819986         0.710699975         0.073420003
    0.217180014         0.289300025         0.926580012
    0.217180014         0.210699975         0.426580012
    0.782819986         0.789300025         0.573419988
    0.788829982         0.521300018         0.133049995
    0.211170018         0.478699982         0.866950035
    0.211170018         0.021300018         0.366950005
    0.788829982         0.978699982         0.633049965
    0.704020023         0.232299998         0.232899994
    0.295979977         0.767700016         0.767099977
    0.295979977         0.732299984         0.267100006
    0.704020023         0.267700016         0.732900023
    0.720759988         0.403800011         0.308990002
    0.279240012         0.596199989         0.691009998
    0.279240012         0.903800011         0.191009998
    0.720759988         0.096199989         0.808990002
    0.831089973         0.581900001         0.319610000
    0.168910027         0.418099999         0.680390000
    0.168910027         0.081900001         0.180390000
    0.831089973         0.918099999         0.819610000
    0.889649987         0.800100029         0.036970001
    0.110350013         0.199899971         0.963029981
    0.110350013         0.300100029         0.463030010
    0.889649987         0.699899971         0.536970019
    0.487569988         0.457899988         0.164780006
    0.512430012         0.542100012         0.835219979
    0.512430012         0.957899988         0.335219979
    0.487569988         0.042100012         0.664780021
    0.650039971         0.013499975         0.988900006
    0.349960029         0.986500025         0.011100000
    0.349960029         0.513499975         0.511099994
    0.650039971         0.486500025         0.488900006
    0.498600006         0.804000020         0.057100002
    0.501399994         0.195999980         0.942900002
    0.501399994         0.304000020         0.442900002
    0.498600006         0.695999980         0.557099998
    0.774100006         0.115999997         0.227400005
    0.225899994         0.884000003         0.772599995
    0.225899994         0.615999997         0.272599995
    0.774100006         0.384000003         0.727400005
    0.631099999         0.112999998         0.231299996
    0.368900001         0.887000024         0.768700004
    0.368900001         0.612999976         0.268700004
    0.631099999         0.386999995         0.731299996
    0.723800004         0.256999999         0.354699999
    0.276199996         0.743000031         0.645300031
    0.276199996         0.756999969         0.145300001
    0.723800004         0.243000001         0.854699969
    0.654799998         0.529999971         0.315899998
    0.345200002         0.470000029         0.684100032
    0.345200002         0.029999971         0.184100002
    0.654799998         0.970000029         0.815899968
    0.898899972         0.026999950         0.029800000
    0.101100028         0.973000050         0.970200002
    0.101100028         0.526999950         0.470200002
    0.898899972         0.473000050         0.529799998
    0.882700026         0.718999982         0.984300017
    0.117299974         0.281000018         0.015699999
    0.117299974         0.218999982         0.515699983
    0.882700026         0.781000018         0.484299988
    0.961899996         0.713000000         0.061299998
    0.038100004         0.287000000         0.938700020
    0.038100004         0.213000000         0.438699991
    0.961899996         0.787000000         0.561299980
    0.860400021         0.430000007         0.154699996
    0.139599979         0.569999993         0.845300019
    0.139599979         0.930000007         0.345300019
    0.860400021         0.069999993         0.654699981