# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc75f447-4dfb-4612-b52b-103faf0e4072/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 RbZnH2Se2BrO6 / P2/c (13) / materials id 867132](https://mdr.nims.go.jp/datasets/da31eced-c2c4-4f3e-9355-15c5a3af40a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</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 Rb Zn H Se Br O   1.0     6.4649364199999999    0.0000000000000000    0.0202451500000000     0.0000000000000000    6.1493811400000000    0.0000000000000000    -2.3624842600000000    0.0000000000000000   10.4933667800000006 Rb Zn H Se Br O   2   2   4   4   2  12Direct   0.0000000000000000  0.1599806500000000  0.2500000000000000   0.0000000000000000  0.8400193499999999  0.7500000000000000   0.5000000000000000  0.5537857600000000  0.2500000000000000   0.5000000000000000  0.4462142400000000  0.7500000000000000   0.9302095900000000  0.6465933699999999  0.4090453900000000   0.0697904100000000  0.6465933699999999  0.0909546100000000   0.9302095900000000  0.3534066300000000  0.9090453900000000   0.0697904100000000  0.3534066300000000  0.5909546100000000   0.2978966700000000  0.6797497699999999  0.4880409500000000   0.7021033300000000  0.6797497699999999  0.0119590500000000   0.2978966700000000  0.3202502300000000  0.9880409500000000   0.7021033300000000  0.3202502300000000  0.5119590500000000   0.5000000000000000  0.9496183400000000  0.2500000000000000   0.5000000000000000  0.0503816600000000  0.7500000000000000   0.0379533200000000  0.7734035700000000  0.4221885300000000   0.3235276100000000  0.4731791400000000  0.3857960200000000   0.7592934200000000  0.4615938300000000  0.3838511400000000   0.2407065800000000  0.4615938300000000  0.1161488600000000   0.6764723900000000  0.4731791400000000  0.1142039800000000   0.9620466800000000  0.7734035700000000  0.0778114700000000   0.0379533200000000  0.2265964300000000  0.9221885300000000   0.3235276100000000  0.5268208599999999  0.8857960200000000   0.7592934200000000  0.5384061700000000  0.8838511400000000   0.2407065800000000  0.5384061700000000  0.6161488600000000   0.6764723900000000  0.5268208599999999  0.6142039800000000   0.9620466800000000  0.2265964300000000  0.5778114700000000vasp-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     2 0.000 0.000 0.000