# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aee37b38-2f72-47ff-81fa-36c6844a5b00/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 Si3Os2 / P-4c2 (116) / materials id 16609](https://mdr.nims.go.jp/datasets/21e7cd15-3d2e-4d9e-bd0d-9ea33df70ebb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 Os   1.0     5.6048453000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6048453000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8669724199999997 Si Os  12   8Direct   0.1684108500000000  0.8315891500000000  0.7500000000000000   0.8315891500000000  0.8315891500000000  0.2500000000000000   0.1684108500000000  0.1684108500000000  0.2500000000000000   0.8315891500000000  0.1684108500000000  0.7500000000000000   0.3562828400000000  0.2059012200000000  0.5906775700000000   0.6437171600000000  0.7940987800000000  0.5906775700000000   0.2059012200000000  0.6437171600000000  0.4093224300000000   0.7940987800000000  0.3562828400000000  0.4093224300000000   0.6437171600000000  0.2059012200000000  0.0906775700000000   0.2059012200000000  0.3562828400000000  0.9093224300000000   0.7940987800000000  0.6437171600000000  0.9093224300000000   0.3562828400000000  0.7940987800000000  0.0906775700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.8712281800000000   0.0000000000000000  0.5000000000000000  0.1287718200000000   0.0000000000000000  0.5000000000000000  0.6287718200000000   0.5000000000000000  0.0000000000000000  0.3712281800000000vasp-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     4     4     2 0.000 0.000 0.000