# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca93d695-017c-488c-b9a0-77b50225d1a4/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 Ba(PdS2)2 / P2_1/m (11) / materials id 28967](https://mdr.nims.go.jp/datasets/2c84861d-63d6-4b5f-ad43-f5c23960be82)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Pd Ba S   1.0     6.6623787200000004    0.0000000000000000   -0.0358595800000000     0.0000000000000000    6.7479157599999997    0.0000000000000000    -2.5101496000000001    0.0000000000000000    6.7097369200000001 Pd Ba S   4   2   8Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0194719100000000  0.2500000000000000  0.0129774700000000   0.9805280900000000  0.7500000000000000  0.9870225300000000   0.2208006400000000  0.7500000000000000  0.5093957700000000   0.7791993600000000  0.2500000000000000  0.4906042300000000   0.1296748700000000  0.5037969900000000  0.8535106800000000   0.8703251300000000  0.0037969900000000  0.1464893200000000   0.8703251300000000  0.4962030100000000  0.1464893200000000   0.1296748700000000  0.9962030100000000  0.8535106800000000   0.4734060700000000  0.7500000000000000  0.2125496500000000   0.5265939300000000  0.2500000000000000  0.7874503500000000   0.2870854300000000  0.2500000000000000  0.5044225300000000   0.7129145700000000  0.7500000000000000  0.4955774700000000vasp-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     3     3     3 0.000 0.000 0.000