# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ea4b1f3-0429-4857-a0ba-b31fca684183/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 Rb2SiAs2 / Ibam (72) / materials id 6960](https://mdr.nims.go.jp/datasets/29adabca-cbbf-47bb-9ba7-1244c6d173da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 Si As Rb   1.0     7.2372886999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8037215700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3770153299999999 Si As Rb   4   8   8Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.6584316200000000  0.9018554000000000  0.5000000000000000   0.8415683800000000  0.5981446000000000  0.0000000000000000   0.3415683800000000  0.9018554000000000  0.0000000000000000   0.1584316200000000  0.5981446000000000  0.5000000000000000   0.1584316200000000  0.4018554000000000  0.0000000000000000   0.3415683800000000  0.0981446000000000  0.5000000000000000   0.8415683800000000  0.4018554000000000  0.5000000000000000   0.6584316200000000  0.0981446000000000  0.0000000000000000   0.3362912800000000  0.6439961400000001  0.0000000000000000   0.1637087200000000  0.8560038599999999  0.5000000000000000   0.8362912800000000  0.8560038599999999  0.0000000000000000   0.6637087200000000  0.6439961400000001  0.5000000000000000   0.8362912800000000  0.1439961400000000  0.5000000000000000   0.6637087200000000  0.3560038600000000  0.0000000000000000   0.3362912800000000  0.3560038600000000  0.5000000000000000   0.1637087200000000  0.1439961400000000  0.0000000000000000vasp-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     3     1     3 0.000 0.000 0.000