# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7148d1ee-db69-473b-92e8-1f78a7d1f0d4/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 TlIn5S6 / P2_1/m (11) / materials id 505747](https://mdr.nims.go.jp/datasets/6772dda1-5206-4dbb-8251-0eaae400ce46)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  60</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  72</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 Tl In S   1.0     8.7197735299999994    0.0000000000000000   -0.0545126200000000     0.0000000000000000    3.9116702999999999    0.0000000000000000    -1.6130841400000000    0.0000000000000000   17.3140496599999985 Tl In S   2  10  12Direct   0.1211798700000000  0.2500000000000000  0.7165835199999999   0.8788201300000000  0.7500000000000000  0.2834164800000000   0.8433760100000001  0.2500000000000000  0.0443856400000000   0.1566239900000000  0.7500000000000000  0.9556143600000000   0.7300976800000001  0.2500000000000000  0.8107529700000000   0.2699023200000000  0.7500000000000000  0.1892470300000000   0.4681299700000000  0.2500000000000000  0.8847070100000000   0.5318700300000000  0.7500000000000000  0.1152929900000000   0.3889574600000000  0.2500000000000000  0.3887258800000000   0.6110425400000000  0.7500000000000000  0.6112741200000000   0.2010181500000000  0.2500000000000000  0.5088170900000000   0.7989818500000000  0.7500000000000000  0.4911829100000000   0.7036857200000000  0.2500000000000000  0.1685556100000000   0.2963142800000000  0.7500000000000000  0.8314443900000000   0.3397975900000000  0.2500000000000000  0.0085831900000000   0.6602024100000000  0.7500000000000000  0.9914168100000000   0.1895015700000000  0.2500000000000000  0.2682014500000000   0.8104984300000000  0.7500000000000000  0.7317985499999999   0.9086621900000000  0.2500000000000000  0.4236602400000000   0.0913378100000000  0.7500000000000000  0.5763397600000000   0.9660859300000000  0.2500000000000000  0.9120344700000000   0.0339140700000000  0.7500000000000000  0.0879655300000000   0.4435964600000000  0.2500000000000000  0.6345438999999999   0.5564035400000000  0.7500000000000000  0.3654561000000000vasp-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     5     1 0.000 0.000 0.000