# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19ef764a-d6ad-4eae-a5f4-70494acc3be1/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 Na3AsSe3 / P2_13 (198) / materials id 8686](https://mdr.nims.go.jp/datasets/dbb24f6e-4fbe-4988-9851-a3ac6c07b8f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  12</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Na As Se   1.0     8.8019163900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8019163900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8019163900000006 Na As Se  12   4  12Direct   0.8236810300000000  0.1763189700000000  0.6763189700000001   0.6763189700000001  0.8236810300000000  0.1763189700000000   0.1763189700000000  0.6763189700000001  0.8236810300000000   0.3236810300000000  0.3236810300000000  0.3236810300000000   0.1855265600000000  0.3144734400000000  0.6855265600000000   0.3144734400000000  0.6855265600000000  0.1855265600000000   0.6855265600000000  0.1855265600000000  0.3144734400000000   0.8144734400000000  0.8144734400000000  0.8144734400000000   0.4181283000000000  0.0818717000000000  0.9181283000000000   0.0818717000000000  0.9181283000000000  0.4181283000000000   0.9181283000000000  0.4181283000000000  0.0818717000000000   0.5818717000000000  0.5818717000000000  0.5818717000000000   0.0315586100000000  0.0315586100000000  0.0315586100000000   0.4684413900000000  0.9684413900000000  0.5315586100000000   0.9684413900000000  0.5315586100000000  0.4684413900000000   0.5315586100000000  0.4684413900000000  0.9684413900000000   0.2717183300000000  0.3860178200000000  0.0005703900000000   0.7717183300000000  0.1139821800000000  0.9994296100000000   0.7282816700000000  0.8860178200000000  0.4994296100000000   0.1139821800000000  0.9994296100000000  0.7717183300000000   0.4994296100000000  0.7282816700000000  0.8860178200000000   0.9994296100000000  0.7717183300000000  0.1139821800000000   0.3860178200000000  0.0005703900000000  0.2717183300000000   0.0005703900000000  0.2717183300000000  0.3860178200000000   0.8860178200000000  0.4994296100000000  0.7282816700000000   0.6139821800000000  0.5005703900000000  0.2282816700000000   0.5005703900000000  0.2282816700000000  0.6139821800000000   0.2282816700000000  0.6139821800000000  0.5005703900000000vasp-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     2     2     2 0.000 0.000 0.000