# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee5eb180-0aa1-49c0-8745-fccfd1f53ae9/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 BaZrS3 / Pnma (62) / materials id 540771](https://mdr.nims.go.jp/datasets/6620ee93-0e32-402d-af24-3073a7c0a59a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  48</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 Ba Zr S   1.0     7.0789077400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9292345399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9451472399999998 Ba Zr S   4   4  12Direct   0.5516997800000000  0.2500000000000000  0.0117301900000000   0.9483002200000000  0.7500000000000000  0.5117301900000000   0.0516997800000000  0.2500000000000000  0.4882698100000000   0.4483002200000000  0.7500000000000000  0.9882698100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4952967000000000  0.2500000000000000  0.5636766100000000   0.0047033000000000  0.7500000000000000  0.0636766100000000   0.9952967000000000  0.2500000000000000  0.9363233900000000   0.5047033000000001  0.7500000000000000  0.4363233900000000   0.7098071500000001  0.9665524900000000  0.7904834300000000   0.7901928499999999  0.0334475100000000  0.2904834300000000   0.2098071500000000  0.5334475100000000  0.7095165700000000   0.2901928500000000  0.4665524900000000  0.2095165700000000   0.2901928500000000  0.0334475100000000  0.2095165700000000   0.2098071500000000  0.9665524900000000  0.7095165700000000   0.7901928499999999  0.4665524900000000  0.2904834300000000   0.7098071500000001  0.5334475100000000  0.7904834300000000vasp-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     2     3 0.000 0.000 0.000