# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfc7cdc8-2eff-4642-bce5-ff4cb82ebadb/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 Na2BH4ClO4 / P4/nmm (129) / materials id 690684](https://mdr.nims.go.jp/datasets/6a43daea-d0bb-47dc-ad92-56f360c295b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 = 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 Na B H Cl O   1.0     7.2195558300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2195558300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7802044500000003 Na B H Cl O   4   2   8   2   8Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2717515300000000  0.0000000000000000  0.9385645800000000   0.7282484700000000  0.0000000000000000  0.9385645800000000   0.5000000000000000  0.7717515300000000  0.9385645800000000   0.5000000000000000  0.2282484700000000  0.9385645800000000   0.2282484700000000  0.5000000000000000  0.0614354200000000   0.7717515300000000  0.5000000000000000  0.0614354200000000   0.0000000000000000  0.7282484700000000  0.0614354200000000   0.0000000000000000  0.2717515300000000  0.0614354200000000   0.5000000000000000  0.0000000000000000  0.2427175500000000   0.0000000000000000  0.5000000000000000  0.7572824499999999   0.1639018900000000  0.0000000000000000  0.8120064000000000   0.8360981100000000  0.0000000000000000  0.8120064000000000   0.5000000000000000  0.6639018900000000  0.8120064000000000   0.5000000000000000  0.3360981100000000  0.8120064000000000   0.3360981100000000  0.5000000000000000  0.1879936000000000   0.6639018900000000  0.5000000000000000  0.1879936000000000   0.0000000000000000  0.8360981100000000  0.1879936000000000   0.0000000000000000  0.1639018900000000  0.1879936000000000vasp-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     3     3     4 0.000 0.000 0.000