# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5ddacc2-746e-4a4e-bf0b-f9274a951828/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 K4ZnAs2 / R-3m (166) / materials id 571461](https://mdr.nims.go.jp/datasets/27fd03e6-bd46-4bb9-9a0b-8f09c1990f01)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 K Zn As   1.0     5.6976874300000002    0.0000000000000000    0.0000000000000000    -2.8488437200000001    4.9343420599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.7290826999999993 K Zn As  12   3   6Direct   0.3333333300000000  0.6666666700000000  0.0502644800000000   0.0000000000000000  0.0000000000000000  0.2087674300000000   0.6666666700000000  0.3333333300000000  0.1245659000000000   0.3333333300000000  0.6666666700000000  0.2830688600000000   0.0000000000000000  0.0000000000000000  0.3835978100000000   0.6666666700000000  0.3333333300000000  0.5421007700000000   0.3333333300000000  0.6666666700000000  0.4578992300000000   0.0000000000000000  0.0000000000000000  0.6164021900000001   0.6666666700000000  0.3333333300000000  0.7169311400000000   0.3333333300000000  0.6666666700000000  0.8754341000000000   0.0000000000000000  0.0000000000000000  0.7912325700000000   0.6666666700000000  0.3333333300000000  0.9497355200000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0855910400000000   0.6666666700000000  0.3333333300000000  0.2477423000000000   0.6666666700000000  0.3333333300000000  0.4189243700000000   0.3333333300000000  0.6666666700000000  0.5810756300000000   0.3333333300000000  0.6666666700000000  0.7522577000000000   0.0000000000000000  0.0000000000000000  0.9144089600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1 0.000 0.000 0.000