# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32d06322-d300-4e63-9bf4-230655db0411/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 Tl2Pt5S6 / P2_1/c (14) / materials id 28805](https://mdr.nims.go.jp/datasets/2a90b92b-a42d-4fa1-8872-a9a081352d4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  40</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  16</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/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 Pt Tl   1.0     6.9261467799999998    0.0000000000000000   -0.0058419600000000     0.0000000000000000    6.9617979099999996    0.0000000000000000    -5.4223035199999998    0.0000000000000000   10.9398379099999996 S Pt Tl  12  10   4Direct   0.8432711300000000  0.8402679600000000  0.1112067500000000   0.1567288700000000  0.3402679600000000  0.3887932500000000   0.1567288700000000  0.1597320400000000  0.8887932500000000   0.8432711300000000  0.6597320400000000  0.6112067500000000   0.7420021600000000  0.9373745900000000  0.8053087500000000   0.2579978400000000  0.4373745900000000  0.6946912500000000   0.7448165400000000  0.0565531800000000  0.3395131600000000   0.2551834600000000  0.5565531800000000  0.1604868400000000   0.2551834600000000  0.9434468200000000  0.6604868400000000   0.7448165400000000  0.4434468200000000  0.8395131600000000   0.7420021600000000  0.5626254100000000  0.3053087500000000   0.2579978400000000  0.0626254100000000  0.1946912500000000   0.5006927200000000  0.3092806600000000  0.2445517700000000   0.4993072800000000  0.8092806600000000  0.2554482300000000   0.0008520100000000  0.0695807700000000  0.2692601900000000   0.9991479900000000  0.5695807700000000  0.2307398100000000   0.9991479900000000  0.9304192300000000  0.7307398100000000   0.0008520100000000  0.4304192300000000  0.7692601900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.4993072800000000  0.6907193400000000  0.7554482300000001   0.5006927200000000  0.1907193400000000  0.7445517699999999   0.3370911500000000  0.7873937500000000  0.4536244900000000   0.6629088500000000  0.2873937500000000  0.0463755100000000   0.6629088500000000  0.2126062500000000  0.5463755100000001   0.3370911500000000  0.7126062500000000  0.9536244900000000vasp-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     2 0.000 0.000 0.000