# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa1f12f9-c0bf-4c93-97b2-ee91f12bd002/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 Tl2Sn2S5 / C2/c (15) / materials id 7499](https://mdr.nims.go.jp/datasets/00d509cd-a13d-426d-a72e-aad50dbf60c8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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/POSCAR-unitcell S Sn Tl   1.0    11.0682929600000008    0.0000000000000000    0.0127790700000000     0.0000000000000000    7.6205930899999998    0.0000000000000000    -3.5573835499999999    0.0000000000000000   10.8179047399999995 S Sn Tl  20   8   8Direct   0.0000000000000000  0.6685806200000000  0.7500000000000000   0.0000000000000000  0.3314193800000000  0.2500000000000000   0.9854315400000000  0.8606460000000000  0.3806481200000000   0.0145684600000000  0.8606460000000000  0.1193518800000000   0.0145684600000000  0.1393540000000000  0.6193518800000000   0.9854315400000000  0.1393540000000000  0.8806481200000000   0.1958532000000000  0.4529200200000000  0.5419109900000000   0.8041468000000001  0.4529200200000000  0.9580890100000000   0.1958532000000000  0.5470799800000000  0.0419109900000000   0.8041468000000001  0.5470799800000000  0.4580890100000000   0.5000000000000000  0.1685806200000000  0.7500000000000000   0.5000000000000000  0.8314193800000000  0.2500000000000000   0.4854315400000000  0.3606460000000000  0.3806481200000000   0.5145684600000000  0.3606460000000000  0.1193518800000000   0.5145684600000000  0.6393540000000000  0.6193518800000000   0.4854315400000000  0.6393540000000000  0.8806481200000000   0.6958531999999999  0.9529200200000000  0.5419109900000000   0.3041468000000000  0.9529200200000000  0.9580890100000000   0.6958531999999999  0.0470799800000000  0.0419109900000000   0.3041468000000000  0.0470799800000000  0.4580890100000000   0.0934031300000000  0.1576965500000000  0.4404980700000000   0.9065968700000000  0.1576965500000000  0.0595019300000000   0.9065968700000000  0.8423034500000000  0.5595019299999999   0.0934031300000000  0.8423034500000000  0.9404980700000000   0.5934031300000000  0.6576965500000000  0.4404980700000000   0.4065968700000000  0.6576965500000000  0.0595019300000000   0.4065968700000000  0.3423034500000000  0.5595019299999999   0.5934031300000000  0.3423034500000000  0.9404980700000000   0.7772767800000000  0.6751132399999999  0.1810682000000000   0.2227232200000000  0.6751132399999999  0.3189318000000000   0.2227232200000000  0.3248867600000000  0.8189318000000000   0.7772767800000000  0.3248867600000000  0.6810682000000000   0.2772767800000000  0.1751132400000000  0.1810682000000000   0.7227232200000000  0.1751132400000000  0.3189318000000000   0.7227232200000000  0.8248867600000001  0.8189318000000000   0.2772767800000000  0.8248867600000001  0.6810682000000000vasp-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     3     2 0.000 0.000 0.000