# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5e6b34c-e101-4905-bea4-3ba46788aca8/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for LiH2BrO / Cmcm (63) / materials id 754153](https://mdr.nims.go.jp/datasets/cfd19b0a-d7da-4c89-9a30-584cc2f79d9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li H Br O   1.0     8.0183308199999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8349583899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7703853699999996 Li H Br O   8  16   8   8Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3044488300000000  0.2500000000000000   0.0000000000000000  0.6955511700000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8044488300000000  0.2500000000000000   0.5000000000000000  0.1955511700000000  0.7500000000000000   0.9030506000000000  0.3094655000000000  0.9332138100000000   0.9030506000000000  0.6905345000000001  0.0667861900000000   0.9030506000000000  0.6905345000000001  0.4332138100000000   0.9030506000000000  0.3094655000000000  0.5667861900000000   0.0969494000000000  0.3094655000000000  0.5667861900000000   0.0969494000000000  0.6905345000000001  0.0667861900000000   0.0969494000000000  0.3094655000000000  0.9332138100000000   0.0969494000000000  0.6905345000000001  0.4332138100000000   0.4030506000000000  0.8094654999999999  0.9332138100000000   0.4030506000000000  0.1905345000000000  0.0667861900000000   0.4030506000000000  0.1905345000000000  0.4332138100000000   0.4030506000000000  0.8094654999999999  0.5667861900000000   0.5969494000000000  0.8094654999999999  0.5667861900000000   0.5969494000000000  0.1905345000000000  0.0667861900000000   0.5969494000000000  0.8094654999999999  0.9332138100000000   0.5969494000000000  0.1905345000000000  0.4332138100000000   0.7438158600000000  0.5317121299999998  0.2500000000000000   0.7438158600000000  0.4682878700000000  0.7500000000000000   0.2561841400000000  0.5317121299999998  0.2500000000000000   0.2561841400000000  0.4682878700000000  0.7500000000000000   0.2438158600000000  0.0317121300000000  0.2500000000000000   0.2438158600000000  0.9682878700000001  0.7500000000000000   0.7561841400000000  0.0317121300000000  0.2500000000000000   0.7561841400000000  0.9682878700000001  0.7500000000000000   0.0000000000000000  0.2589864000000000  0.9954806700000000   0.0000000000000000  0.2589864000000000  0.5045193299999999   0.0000000000000000  0.7410136000000001  0.4954806700000000   0.0000000000000000  0.7410136000000001  0.0045193300000000   0.5000000000000000  0.7589863999999999  0.9954806700000000   0.5000000000000000  0.7589863999999999  0.5045193299999999   0.5000000000000000  0.2410136000000000  0.4954806700000000   0.5000000000000000  0.2410136000000000  0.0045193300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000