# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b411fa3f-a481-4451-abbc-9e565f277739/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 BaH4(BrO)2 / C2/c (15) / materials id 696806](https://mdr.nims.go.jp/datasets/8acd99b2-1615-427a-96ae-2d2ecbf284a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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 = 520.000000     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 Ba H Br O   1.0    10.4358196700000008    0.0000000000000000    0.0518710200000000     0.0000000000000000    6.9837495599999997    0.0000000000000000    -3.3187490300000002    0.0000000000000000    7.5850331799999999 Ba H Br O   4  16   8   8Direct   0.0000000000000000  0.8976982300000000  0.2500000000000000   0.0000000000000000  0.1023017700000000  0.7500000000000000   0.5000000000000000  0.3976982300000000  0.2500000000000000   0.5000000000000000  0.6023017700000000  0.7500000000000000   0.0868357900000000  0.3214499400000000  0.4462258500000000   0.9131642100000000  0.3214499400000000  0.0537741500000000   0.9131642100000000  0.6785500600000001  0.5537741500000000   0.0868357900000000  0.6785500600000001  0.9462258500000000   0.9231432500000000  0.3201254100000000  0.3648129100000000   0.0768567500000000  0.3201254100000000  0.1351870900000000   0.0768567500000000  0.6798745900000001  0.6351870900000001   0.9231432500000000  0.6798745900000001  0.8648129099999999   0.5868357900000001  0.8214499399999999  0.4462258500000000   0.4131642100000000  0.8214499399999999  0.0537741500000000   0.4131642100000000  0.1785500600000000  0.5537741500000000   0.5868357900000001  0.1785500600000000  0.9462258500000000   0.4231432500000000  0.8201254099999999  0.3648129100000000   0.5768567499999999  0.8201254099999999  0.1351870900000000   0.5768567499999999  0.1798745900000000  0.6351870900000001   0.4231432500000000  0.1798745900000000  0.8648129099999999   0.2176575200000000  0.5199258900000000  0.3540134700000000   0.7823424800000001  0.5199258900000000  0.1459865300000000   0.7823424800000001  0.4800741100000000  0.6459865300000001   0.2176575200000000  0.4800741100000000  0.8540134699999999   0.7176575199999999  0.0199258900000000  0.3540134700000000   0.2823424800000000  0.0199258900000000  0.1459865300000000   0.2823424800000000  0.9800741100000000  0.6459865300000001   0.7176575199999999  0.9800741100000000  0.8540134699999999   0.0053407500000000  0.2427956300000000  0.4402411800000000   0.9946592500000000  0.2427956300000000  0.0597588200000000   0.9946592500000000  0.7572043700000000  0.5597588200000000   0.0053407500000000  0.7572043700000000  0.9402411800000000   0.5053407500000000  0.7427956300000000  0.4402411800000000   0.4946592500000000  0.7427956300000000  0.0597588200000000   0.4946592500000000  0.2572043700000000  0.5597588200000000   0.5053407500000000  0.2572043700000000  0.9402411800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3 0.000 0.000 0.000