# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9583d59-742b-4260-bd2f-a25d759041a3/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 La2PbS4 / I-42d (122) / materials id 36538](https://mdr.nims.go.jp/datasets/ba2530f2-e216-4b57-928f-756c7682ecfa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</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 La Pb S   1.0     8.6826397800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6826397800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6389217499999997 La Pb S   8   4  16Direct   0.2500000000000000  0.6344684899999999  0.3750000000000000   0.7500000000000000  0.3655315100000000  0.3750000000000000   0.6344684899999999  0.7500000000000000  0.6250000000000000   0.3655315100000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.1344684900000000  0.8750000000000000   0.2500000000000000  0.8655315100000001  0.8750000000000000   0.1344684900000000  0.2500000000000000  0.1250000000000000   0.8655315100000001  0.7500000000000000  0.1250000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4231504600000000  0.3292244100000000  0.3053879300000000   0.9231504600000000  0.6707755900000000  0.4446120700000000   0.0768495400000000  0.3292244100000000  0.4446120700000000   0.1707755900000000  0.5768495400000000  0.0553879300000000   0.6707755900000000  0.4231504600000000  0.6946120700000000   0.3292244100000000  0.9231504600000000  0.5553879300000000   0.3292244100000000  0.5768495400000000  0.6946120700000000   0.0768495400000000  0.1707755900000000  0.8053879300000000   0.9231504600000000  0.8292244100000000  0.8053879300000000   0.4231504600000000  0.1707755900000000  0.9446120700000000   0.5768495400000000  0.8292244100000000  0.9446120700000000   0.6707755900000000  0.0768495400000000  0.5553879300000000   0.1707755900000000  0.9231504600000000  0.1946120700000000   0.8292244100000000  0.4231504600000000  0.0553879300000000   0.8292244100000000  0.0768495400000000  0.1946120700000000   0.5768495400000000  0.6707755900000000  0.3053879300000000vasp-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     2     2 0.000 0.000 0.000