# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f49c268e-6bd3-4771-8542-7dcb2b4648e4/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 BaSi2 / Pnma (62) / materials id 1477](https://mdr.nims.go.jp/datasets/1d992f58-ec3f-4a3e-903b-6c727518a404)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Ba   1.0     8.8955105200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6457413699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3916700500000001 Si Ba  16   8Direct   0.3095050100000000  0.9304698900000000  0.3533865400000000   0.6904949899999999  0.4304698900000000  0.6466134600000000   0.8095050100000000  0.5695301100000000  0.1466134600000000   0.1904949900000000  0.0695301100000000  0.8533865400000000   0.6904949899999999  0.0695301100000000  0.6466134600000000   0.3095050100000000  0.5695301100000000  0.3533865400000000   0.1904949900000000  0.4304698900000000  0.8533865400000000   0.8095050100000000  0.9304698900000000  0.1466134600000000   0.8051531199999999  0.7500000000000000  0.9643716800000000   0.1948468800000000  0.2500000000000000  0.0356283200000000   0.3051531200000000  0.7500000000000000  0.5356283200000000   0.6948468800000001  0.2500000000000000  0.4643716800000000   0.5850762199999999  0.7500000000000000  0.0924809900000000   0.4149237800000000  0.2500000000000000  0.9075190100000000   0.0850762200000000  0.7500000000000000  0.4075190100000000   0.9149237800000000  0.2500000000000000  0.5924809900000000   0.3403981500000000  0.2500000000000000  0.5945080200000000   0.6596018500000000  0.7500000000000000  0.4054919800000000   0.8403981500000000  0.2500000000000000  0.9054919800000000   0.1596018500000000  0.7500000000000000  0.0945080200000000   0.5158352600000000  0.2500000000000000  0.1899230600000000   0.4841647400000000  0.7500000000000000  0.8100769400000000   0.0158352600000000  0.2500000000000000  0.3100769400000000   0.9841647400000000  0.7500000000000000  0.6899230599999999vasp-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     2     3     2 0.000 0.000 0.000