# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/795c6651-8856-40b1-80bb-268ce455fef4/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 Na2ZnBr4 / Pnma (62) / materials id 28830](https://mdr.nims.go.jp/datasets/b5b9c34a-d01a-47b3-a425-4252071ab4f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 = 359.739900     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 Zn Br   1.0    14.3971778900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5205175999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6908295899999999 Na Zn Br   8   4  16Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2698332800000000  0.2500000000000000  0.0115501800000000   0.2301667200000000  0.7500000000000000  0.5115501800000000   0.7301667199999999  0.7500000000000000  0.9884498200000000   0.7698332800000001  0.2500000000000000  0.4884498200000000   0.0912546400000000  0.2500000000000000  0.5960157200000000   0.4087453600000000  0.7500000000000000  0.0960157200000000   0.9087453599999999  0.7500000000000000  0.4039842800000000   0.5912546400000001  0.2500000000000000  0.9039842800000000   0.0920435700000000  0.2500000000000000  0.2405407600000000   0.4079564300000000  0.7500000000000000  0.7405407600000000   0.9079564300000000  0.7500000000000000  0.7594592400000000   0.5920435700000000  0.2500000000000000  0.2594592400000000   0.4359878900000000  0.2500000000000000  0.7634718600000000   0.0640121100000000  0.7500000000000000  0.2634718600000000   0.5640121100000000  0.7500000000000000  0.2365281400000000   0.9359878900000000  0.2500000000000000  0.7365281400000000   0.1675083300000000  0.4741588000000000  0.7454385400000000   0.3324916700000000  0.5258412000000000  0.2454385400000000   0.8324916700000000  0.9741588000000000  0.2545614600000000   0.6675083300000000  0.0258412000000000  0.7545614600000000   0.8324916700000000  0.5258412000000000  0.2545614600000000   0.6675083300000000  0.4741588000000000  0.7545614600000000   0.1675083300000000  0.0258412000000000  0.7454385400000000   0.3324916700000000  0.9741588000000000  0.2454385400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1     2     3 0.000 0.000 0.000