# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/835a73b4-61a3-4926-9334-3551fe9a5894/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 As2PbS4 / Pnma (62) / materials id 19941](https://mdr.nims.go.jp/datasets/fb5050e6-7efb-4eb4-a0b1-7078450b0d24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 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>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 As Pb   1.0     8.9644185200000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7036880700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9243652900000008 S As Pb  16   8   4Direct   0.8172676600000000  0.2500000000000000  0.0448479700000000   0.3172676600000000  0.2500000000000000  0.4551520300000000   0.1827323400000000  0.7500000000000000  0.9551520300000000   0.6827323400000000  0.7500000000000000  0.5448479700000000   0.4843895100000000  0.7500000000000000  0.0836263200000000   0.9843895100000000  0.7500000000000000  0.4163736800000000   0.5156104900000000  0.2500000000000000  0.9163736800000000   0.0156104900000000  0.2500000000000000  0.5836263200000000   0.1705409900000000  0.2500000000000000  0.1445619700000000   0.6705409900000000  0.2500000000000000  0.3554380300000000   0.8294590100000000  0.7500000000000000  0.8554380300000000   0.3294590100000000  0.7500000000000000  0.6445619700000000   0.6126512399999999  0.2500000000000000  0.7241953900000000   0.1126512400000000  0.2500000000000000  0.7758046100000000   0.3873487600000000  0.7500000000000000  0.2758046100000000   0.8873487600000000  0.7500000000000000  0.2241953900000000   0.3351355800000000  0.2500000000000000  0.0115136800000000   0.8351355800000000  0.2500000000000000  0.4884863200000000   0.6648644200000000  0.7500000000000000  0.9884863200000000   0.1648644200000000  0.7500000000000000  0.5115136800000000   0.0078032200000000  0.7500000000000000  0.1120275100000000   0.5078032200000000  0.7500000000000000  0.3879724900000000   0.9921967800000000  0.2500000000000000  0.8879724900000000   0.4921967800000000  0.2500000000000000  0.6120275100000000   0.6561840999999999  0.2500000000000000  0.1902767200000000   0.1561841000000000  0.2500000000000000  0.3097232800000000   0.3438159000000000  0.7500000000000000  0.8097232800000000   0.8438159000000001  0.7500000000000000  0.6902767200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     5     1 0.000 0.000 0.000