# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe071dfc-f78f-4416-a5c0-0213fc7a8dc3/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 TlIn3S5 / C2/m (12) / materials id 572596](https://mdr.nims.go.jp/datasets/8bf7e81a-3e15-415f-ac14-6d73185df0c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</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/POSCAR-unitcell Tl In S   1.0    20.0954349900000011    0.0000000000000000   -0.1077896700000000     0.0000000000000000    3.8259533600000002    0.0000000000000000    -6.6467332900000002    0.0000000000000000   10.9524816499999993 Tl In S   4  12  20Direct   0.2608544400000000  0.5000000000000000  0.1966324100000000   0.7391455600000000  0.5000000000000000  0.8033675900000000   0.7608544400000000  0.0000000000000000  0.1966324100000000   0.2391455600000000  0.0000000000000000  0.8033675900000000   0.6628946600000001  0.0000000000000000  0.4004166600000000   0.4513962900000000  0.0000000000000000  0.1937197000000000   0.5486037100000001  0.0000000000000000  0.8062803000000001   0.3371053400000000  0.0000000000000000  0.5995833400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1628946600000000  0.5000000000000000  0.4004166600000000   0.9513962900000000  0.5000000000000000  0.1937197000000000   0.0486037100000000  0.5000000000000000  0.8062803000000001   0.8371053400000000  0.5000000000000000  0.5995833400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4346049500000000  0.0000000000000000  0.8436496800000000   0.4314146100000000  0.5000000000000000  0.6179632500000001   0.2408930600000000  0.0000000000000000  0.3701824900000000   0.4087396100000000  0.0000000000000000  0.3435982600000000   0.7591069400000000  0.0000000000000000  0.6298175100000001   0.5912603900000000  0.0000000000000000  0.6564017400000000   0.5685853900000000  0.5000000000000000  0.3820367500000000   0.6174153800000000  0.5000000000000000  0.9536264400000000   0.5653950500000000  0.0000000000000000  0.1563503200000000   0.3825846200000000  0.5000000000000000  0.0463735600000000   0.9346049500000000  0.5000000000000000  0.8436496800000000   0.9314146100000000  0.0000000000000000  0.6179632500000001   0.7408930600000000  0.5000000000000000  0.3701824900000000   0.9087396100000000  0.5000000000000000  0.3435982600000000   0.2591069400000000  0.5000000000000000  0.6298175100000001   0.0912603900000000  0.5000000000000000  0.6564017400000000   0.0685853900000000  0.0000000000000000  0.3820367500000000   0.1174153800000000  0.0000000000000000  0.9536264400000000   0.0653950500000000  0.5000000000000000  0.1563503200000000   0.8825846200000000  0.0000000000000000  0.0463735600000000vasp-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     1     5     2 0.000 0.000 0.000