# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4db95b1-1752-4b28-a157-402c6d112e84/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 BaH5ClO3 / P4/nmm (129) / materials id 642834](https://mdr.nims.go.jp/datasets/d941d21e-97a2-4870-aa43-f5b3954efb47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  40</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba H Cl O   1.0     4.4816529400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4816529400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5596615000000007 Ba H Cl O   2  10   2   6Direct   0.0000000000000000  0.5000000000000000  0.8220877700000000   0.5000000000000000  0.0000000000000000  0.1779122300000000   0.1852963600000000  0.0000000000000000  0.6308180600000000   0.8147036400000001  0.0000000000000000  0.6308180600000000   0.5000000000000000  0.6852963599999999  0.6308180600000000   0.5000000000000000  0.3147036400000000  0.6308180600000000   0.3147036400000000  0.5000000000000000  0.3691819400000000   0.6852963599999999  0.5000000000000000  0.3691819400000000   0.0000000000000000  0.8147036400000001  0.3691819400000000   0.0000000000000000  0.1852963600000000  0.3691819400000000   0.5000000000000000  0.0000000000000000  0.4887888800000000   0.0000000000000000  0.5000000000000000  0.5112111200000000   0.5000000000000000  0.0000000000000000  0.9056062700000000   0.0000000000000000  0.5000000000000000  0.0943937300000000   0.0000000000000000  0.0000000000000000  0.6828934500000000   0.5000000000000000  0.5000000000000000  0.6828934500000000   0.5000000000000000  0.5000000000000000  0.3171065500000000   0.0000000000000000  0.0000000000000000  0.3171065500000000   0.5000000000000000  0.0000000000000000  0.5730970900000000   0.0000000000000000  0.5000000000000000  0.4269029100000000vasp-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     4     4     2 0.000 0.000 0.000