# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/790ee823-7116-41ec-983d-7d52cb2d748d/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 Ba2SiSe4 / P2_1/m (11) / materials id 14447](https://mdr.nims.go.jp/datasets/543a9157-2f70-4c81-aeab-c6641b6aeab6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 = 318.948500     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 Si Se Ba   1.0     6.8538110799999998    0.0000000000000000   -0.0630666300000000     0.0000000000000000    6.9907500000000002    0.0000000000000000    -2.9267432300000000    0.0000000000000000    8.6843973699999992 Si Se Ba   2   8   4Direct   0.3010295900000000  0.2500000000000000  0.2143679000000000   0.6989704100000000  0.7500000000000000  0.7856320999999999   0.5134930000000000  0.9927924299999999  0.2765129700000000   0.4865070000000000  0.4927924300000000  0.7234870300000000   0.8546430899999999  0.7500000000000000  0.0481703700000000   0.1453569100000000  0.2500000000000000  0.9518296300000000   0.9094842100000000  0.7500000000000000  0.6379818100000000   0.0905157900000000  0.2500000000000000  0.3620181900000000   0.5134930000000000  0.5072075700000001  0.2765129700000000   0.4865070000000000  0.0072075700000000  0.7234870300000000   0.7915896400000000  0.2500000000000000  0.5798134400000000   0.2084103600000000  0.7500000000000000  0.4201865600000000   0.7108176200000000  0.2500000000000000  0.0427152100000000   0.2891823800000000  0.7500000000000000  0.9572847900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     2 0.000 0.000 0.000