# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bcb3bce0-ff91-4286-8550-22e308cbe39a/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 Sr(PrS2)2 / I-42d (122) / materials id 38240](https://mdr.nims.go.jp/datasets/c79910c8-510e-4585-91df-ac46cd9e67be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  32</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 S Sr   1.0     8.6099812900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6099812900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6060704200000000 Pr S Sr   8  16   4Direct   0.8720666300000000  0.2500000000000000  0.6250000000000000   0.6279333700000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.3720666300000000  0.8750000000000000   0.2500000000000000  0.1279333700000000  0.3750000000000000   0.3720666300000000  0.7500000000000000  0.1250000000000000   0.1279333700000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.8720666300000000  0.3750000000000000   0.7500000000000000  0.6279333700000000  0.8750000000000000   0.0775602700000000  0.6717247700000000  0.9450246700000000   0.3282752300000000  0.4224397300000000  0.1950246700000000   0.5775602700000000  0.3282752300000000  0.8049753300000000   0.1717247700000000  0.0775602700000000  0.6950246700000000   0.6717247700000000  0.9224397300000000  0.0549753300000000   0.4224397300000000  0.8282752300000000  0.4450246700000000   0.3282752300000000  0.0775602700000000  0.0549753300000000   0.4224397300000000  0.6717247700000000  0.8049753300000000   0.5775602700000000  0.1717247700000000  0.4450246700000000   0.8282752300000000  0.9224397300000000  0.6950246700000000   0.0775602700000000  0.8282752300000000  0.3049753300000000   0.6717247700000000  0.5775602700000000  0.1950246700000000   0.1717247700000000  0.4224397300000000  0.5549753300000000   0.9224397300000000  0.3282752300000000  0.9450246700000000   0.8282752300000000  0.5775602700000000  0.5549753300000000   0.9224397300000000  0.1717247700000000  0.3049753300000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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