# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48714773-c53f-4f7d-9d1d-68069a2a4f0c/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 Pr2PbS4 / I-42d (122) / materials id 675638](https://mdr.nims.go.jp/datasets/89e33cf5-c67f-4e2b-a12d-ff5f5963a7d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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/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 Pr Pb S   1.0     8.6080124799999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6080124799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5957011199999993 Pr Pb S   8   4  16Direct   0.7500000000000000  0.1326048100000000  0.8750000000000000   0.3673951900000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.3673951900000000  0.3750000000000000   0.6326048100000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.6326048100000000  0.3750000000000000   0.8673951900000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.8673951900000000  0.8750000000000000   0.1326048100000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.6704300999999999  0.4223815600000000  0.6945409700000000   0.4223815600000000  0.1704301000000000  0.9445409700000000   0.9223815600000000  0.8295699000000000  0.8054590300000000   0.5776184400000000  0.6704300999999999  0.3054590300000000   0.5776184400000000  0.8295699000000000  0.9445409700000000   0.3295699000000000  0.9223815600000000  0.5554590300000000   0.6704300999999999  0.0776184400000000  0.5554590300000000   0.8295699000000000  0.0776184400000000  0.1945409700000000   0.1704301000000000  0.9223815600000000  0.1945409700000000   0.9223815600000000  0.6704300999999999  0.4445409700000000   0.4223815600000000  0.3295699000000000  0.3054590300000000   0.0776184400000000  0.1704301000000000  0.8054590300000000   0.0776184400000000  0.3295699000000000  0.4445409700000000   0.8295699000000000  0.4223815600000000  0.0554590300000000   0.1704301000000000  0.5776184400000000  0.0554590300000000   0.3295699000000000  0.5776184400000000  0.6945409700000000vasp-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