# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dcb18cff-7002-43bf-962d-76581e166fc3/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 TlPPbS4 / Pnma (62) / materials id 510646](https://mdr.nims.go.jp/datasets/3b5ade85-2c3e-4c30-8d15-71caee24c78a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     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>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 Pb P S   1.0    12.3543378700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4848574599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4755407100000006 Tl Pb P S   4   4   4  16Direct   0.3899223500000000  0.7500000000000000  0.6247030900000000   0.6100776500000000  0.2500000000000000  0.3752969100000000   0.1100776500000000  0.2500000000000000  0.1247030900000000   0.8899223500000000  0.7500000000000000  0.8752969100000000   0.6293220100000000  0.2500000000000000  0.8919274900000000   0.3706779900000000  0.7500000000000000  0.1080725100000000   0.8706779900000000  0.7500000000000000  0.3919274900000000   0.1293220100000000  0.2500000000000000  0.6080725100000000   0.3480242700000000  0.2500000000000000  0.8726322000000000   0.6519757300000000  0.7500000000000000  0.1273678000000000   0.1519757300000000  0.7500000000000000  0.3726322000000000   0.8480242700000000  0.2500000000000000  0.6273678000000000   0.4492303800000000  0.2500000000000000  0.6815768500000000   0.5507696200000001  0.7500000000000000  0.3184231500000000   0.0507696200000000  0.7500000000000000  0.1815768500000000   0.9492303800000000  0.2500000000000000  0.8184231500000000   0.4325110300000000  0.2500000000000000  0.0813220400000000   0.5674889700000000  0.7500000000000000  0.9186779600000000   0.0674889700000000  0.7500000000000000  0.5813220400000000   0.9325110300000000  0.2500000000000000  0.4186779600000000   0.2478119400000000  0.9989037700000000  0.8632706100000000   0.7521880599999999  0.4989037700000000  0.1367293900000000   0.2521880600000000  0.0010962300000000  0.3632706100000000   0.7478119400000001  0.5010962299999999  0.6367293900000000   0.7521880599999999  0.0010962300000000  0.1367293900000000   0.2478119400000000  0.5010962299999999  0.8632706100000000   0.7478119400000001  0.9989037700000000  0.6367293900000000   0.2521880600000000  0.4989037700000000  0.3632706100000000vasp-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