# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c172de98-532a-41e3-ab35-387cb56d53a9/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 Ta2Pt3S8 / Pbam (55) / materials id 560046](https://mdr.nims.go.jp/datasets/00cac389-fb49-4cce-a5cc-01aaf72b092f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     1     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 Ta Pt S   1.0    10.4489722399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.3929083999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.4304776200000000 Ta Pt S   4   6  16Direct   0.1991186000000000  0.1224325000000000  0.5000000000000000   0.3008814000000000  0.6224324999999999  0.5000000000000000   0.8008814000000000  0.8775675000000001  0.5000000000000000   0.6991186000000000  0.3775675000000000  0.5000000000000000   0.8610246699999999  0.2746684000000000  0.0000000000000000   0.1389753300000000  0.7253316000000001  0.0000000000000000   0.3610246700000000  0.2253316000000000  0.0000000000000000   0.6389753300000001  0.7746684000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0669101700000000  0.6268770299999999  0.5000000000000000   0.2228552000000000  0.9988759600000000  0.0000000000000000   0.4330898300000000  0.1268770300000000  0.5000000000000000   0.4676236600000000  0.6588622900000001  0.0000000000000000   0.2771448000000000  0.4988759600000000  0.0000000000000000   0.9676236600000000  0.8411377100000000  0.0000000000000000   0.7228551999999999  0.5011240400000000  0.0000000000000000   0.0323763400000000  0.1588622900000000  0.0000000000000000   0.7364473800000000  0.2095603000000000  0.5000000000000000   0.5323763400000000  0.3411377100000000  0.0000000000000000   0.5669101700000000  0.8731229700000001  0.5000000000000000   0.2364473800000000  0.2904397000000000  0.5000000000000000   0.7771448000000000  0.0011240400000000  0.0000000000000000   0.2635526200000000  0.7904397000000000  0.5000000000000000   0.7635526200000000  0.7095602999999999  0.5000000000000000   0.9330898300000000  0.3731229700000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     6 0.000 0.000 0.000