# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43513a13-8a05-467d-9c21-226a83b53ffa/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 Tm2S3 / R-3c (167) / materials id 14787](https://mdr.nims.go.jp/datasets/d359a2c9-0c3e-4ab3-888e-804fe80fd125)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 S Tm   1.0     6.7200742800000004    0.0000000000000000    0.0000000000000000    -3.3600371400000002    5.8197550400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0725354799999991 S Tm  18  12Direct   0.6666666700000000  0.0310364300000000  0.5833333300000000   0.9689635700000000  0.6356302400000000  0.5833333300000000   0.3643697600000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.9689635700000000  0.4166666700000000   0.6356302400000000  0.6666666700000000  0.4166666700000000   0.0310364300000000  0.3643697600000000  0.4166666700000000   0.3333333300000000  0.3643697600000000  0.9166666700000000   0.6356302400000000  0.9689635700000000  0.9166666700000000   0.0310364300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.3022969100000000  0.7500000000000000   0.3022969100000000  0.0000000000000000  0.7500000000000000   0.6977030900000001  0.6977030900000001  0.7500000000000000   0.0000000000000000  0.6977030900000001  0.2500000000000000   0.3022969100000000  0.3022969100000000  0.2500000000000000   0.6977030900000001  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.6356302400000000  0.0833333300000000   0.9689635700000000  0.3333333300000000  0.0833333300000000   0.3643697600000000  0.0310364300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.4837267700000000   0.0000000000000000  0.0000000000000000  0.3496065700000000   0.3333333300000000  0.6666666700000000  0.5162732300000000   0.0000000000000000  0.0000000000000000  0.6503934300000001   0.3333333300000000  0.6666666700000000  0.8170601000000000   0.6666666700000000  0.3333333300000000  0.6829399000000000   0.0000000000000000  0.0000000000000000  0.8496065699999999   0.6666666700000000  0.3333333300000000  0.9837267700000000   0.0000000000000000  0.0000000000000000  0.1503934300000000   0.3333333300000000  0.6666666700000000  0.0162732300000000   0.6666666700000000  0.3333333300000000  0.1829399000000000   0.3333333300000000  0.6666666700000000  0.3170601000000000vasp-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     3     3     1 0.000 0.000 0.000