# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a39d82c-9201-4e87-8737-b511a5c41304/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 Zn(BH4)2 / Pmc2_1 (26) / materials id 604315](https://mdr.nims.go.jp/datasets/6273b203-f0a8-443b-ab03-4913cbf749ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 = 414.198200     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 Zn B H   1.0     4.1331188799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1699015299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9764468800000001 Zn B H   2   4  16Direct   0.0000000000000000  0.2886286100000000  0.0078855700000000   0.0000000000000000  0.7113713900000000  0.5078855700000000   0.5000000000000000  0.9249328400000000  0.4724899300000000   0.0000000000000000  0.5366778600000000  0.2464416700000000   0.0000000000000000  0.4633221400000000  0.7464416700000001   0.5000000000000000  0.0750671600000000  0.9724899299999999   0.5000000000000000  0.3019615000000000  0.9253041300000000   0.7245783700000000  0.0244497400000000  0.0728789200000000   0.7431523900000000  0.4815569100000000  0.1773754200000000   0.0000000000000000  0.2263915300000000  0.7547953600000000   0.0000000000000000  0.4084551500000000  0.3789161400000000   0.2568476100000000  0.4815569100000000  0.1773754200000000   0.2754216300000000  0.0244497400000000  0.0728789200000000   0.0000000000000000  0.7736084700000000  0.2547953600000000   0.5000000000000000  0.0710686400000000  0.3547085200000000   0.2568476100000000  0.5184430900000000  0.6773754200000000   0.5000000000000000  0.9289313600000000  0.8547085200000000   0.5000000000000000  0.6980385000000000  0.4253041300000000   0.0000000000000000  0.5915448500000000  0.8789161400000000   0.7245783700000000  0.9755502600000000  0.5728789200000000   0.2754216300000000  0.9755502600000000  0.5728789200000000   0.7431523900000000  0.5184430900000000  0.6773754200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     5     4     2 0.000 0.000 0.000