# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a46914b2-6c50-444c-a99a-c3327b057e6b/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 Na3ScBr6 / P-31c (163) / materials id 29417](https://mdr.nims.go.jp/datasets/dad355ca-876a-40b2-beae-5da9bb9bd63a)

## 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>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  48</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 = 337.429300     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 = 337.429300     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 Sc Br   1.0     7.2564773899999997    0.0000000000000000    0.0000000000000000    -3.6282386899999999    6.2842937599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9382787599999993 Na Sc Br   6   2  12Direct   0.6666666700000000  0.3333333300000000  0.5377492200000000   0.6666666700000000  0.3333333300000000  0.9622507800000000   0.3333333300000000  0.6666666700000000  0.4622507800000000   0.3333333300000000  0.6666666700000000  0.0377492200000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.3652703100000000  0.0475734900000000  0.1292637900000000   0.9524265100000000  0.6347296900000000  0.3707362100000000   0.3652703100000000  0.3176968300000000  0.3707362100000000   0.6823031700000000  0.0475734900000000  0.3707362100000000   0.9524265100000000  0.3176968300000000  0.1292637900000000   0.6823031700000000  0.6347296900000000  0.1292637900000000   0.3176968300000000  0.9524265100000000  0.6292637900000000   0.6347296900000000  0.6823031700000000  0.6292637900000000   0.0475734900000000  0.3652703100000000  0.6292637900000000   0.6347296900000000  0.9524265100000000  0.8707362100000000   0.0475734900000000  0.6823031700000000  0.8707362100000000   0.3176968300000000  0.3652703100000000  0.8707362100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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