# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a247cb1-922b-4e2b-89c2-cc7f4dbd819c/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 NaSm3SiS7 / P6_3 (173) / materials id 12485](https://mdr.nims.go.jp/datasets/785022fa-b986-4e47-8732-e1ff1f28b522)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Si S Sm   1.0    10.0298686000000004   -0.0000000100000000    0.0000000000000000    -5.0149342900000002    8.6861210100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6629391599999996 Na Si S Sm   2   2  14   6Direct   0.0000000000000000  0.0000000000000000  0.9825753100000000   0.0000000000000000  0.0000000000000000  0.4825753100000000   0.3333333300000000  0.6666666700000000  0.3342695200000000   0.6666666700000000  0.3333333300000000  0.8342695200000000   0.2617703200000000  0.1708236200000000  0.7314666700000000   0.8291763800000000  0.0909467000000000  0.7314666700000000   0.0909467000000000  0.2617703200000000  0.2314666700000000   0.7382296800000000  0.8291763800000000  0.2314666700000000   0.1099389500000000  0.5891614700000001  0.4832731000000000   0.9090533000000000  0.7382296800000000  0.7314666700000000   0.6666666700000000  0.3333333300000000  0.4623280400000000   0.3333333300000000  0.6666666700000000  0.9623280400000001   0.5207774800000000  0.1099389500000000  0.9832731000000000   0.5891614700000001  0.4792225200000000  0.9832731000000000   0.8900610500000000  0.4108385300000000  0.9832731000000000   0.4792225200000000  0.8900610500000000  0.4832731000000000   0.4108385300000000  0.5207774800000000  0.4832731000000000   0.1708236200000000  0.9090533000000000  0.2314666700000000   0.3612531400000000  0.2352401300000000  0.2482692700000000   0.2352401300000000  0.8739869900000000  0.7482692700000000   0.8739869900000000  0.6387468600000000  0.2482692700000000   0.7647598700000000  0.1260130100000000  0.2482692700000000   0.1260130100000000  0.3612531400000000  0.7482692700000000   0.6387468600000000  0.7647598700000000  0.7482692700000000vasp-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     2     2     3 0.000 0.000 0.000