# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a63bcd11-1deb-42f2-b894-1908e495070e/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 Si2Ru / Cmce (64) / materials id 569815](https://mdr.nims.go.jp/datasets/b7a8b051-d367-4a8b-a0f5-a66606c054b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </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/POSCAR-unitcell Si Ru   1.0    10.0700813199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0626797700000008   -0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1496637599999993 Si Ru  32  16Direct   0.8718092200000001  0.2225217300000000  0.0574444600000000   0.8718092200000001  0.7225217300000000  0.4425555400000000   0.8718092200000001  0.7774782700000000  0.9425555400000000   0.6266820700000000  0.5517106600000000  0.7760266100000000   0.8733179300000000  0.5517106600000000  0.7239733900000000   0.1266820700000000  0.5517106600000000  0.7239733900000000   0.1281907800000000  0.2225217300000000  0.0574444600000000   0.3733179300000000  0.4482893400000000  0.2239733900000000   0.3733179300000000  0.5517106600000000  0.7760266100000000   0.6266820700000000  0.4482893400000000  0.2239733900000000   0.1281907800000000  0.2774782700000000  0.5574444599999999   0.1266820700000000  0.4482893400000000  0.2760266100000000   0.8733179300000000  0.4482893400000000  0.2760266100000000   0.8718092200000001  0.2774782700000000  0.5574444599999999   0.1281907800000000  0.7225217300000000  0.4425555400000000   0.1281907800000000  0.7774782700000000  0.9425555400000000   0.3718092200000000  0.7225217300000000  0.0574444600000000   0.3718092200000000  0.2225217300000000  0.4425555400000000   0.3718092200000000  0.2774782700000000  0.9425555400000000   0.1266820700000000  0.0517106600000000  0.7760266100000000   0.3733179300000000  0.0517106600000000  0.7239733900000000   0.6266820700000000  0.0517106600000000  0.7239733900000000   0.6281907799999999  0.7225217300000000  0.0574444600000000   0.8733179300000000  0.9482893400000000  0.2239733900000000   0.8733179300000000  0.0517106600000000  0.7760266100000000   0.1266820700000000  0.9482893400000000  0.2239733900000000   0.6281907799999999  0.7774782700000000  0.5574444599999999   0.6266820700000000  0.9482893400000000  0.2760266100000000   0.3733179300000000  0.9482893400000000  0.2760266100000000   0.3718092200000000  0.7774782700000000  0.5574444599999999   0.6281907799999999  0.2225217300000000  0.4425555400000000   0.6281907799999999  0.2774782700000000  0.9425555400000000   0.7861507599999999  0.5000000000000000  0.0000000000000000   0.7138492400000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3126664600000000  0.8185568200000000   0.2138492400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8126664600000000  0.6814431800000000   0.0000000000000000  0.6873335400000000  0.1814431800000000   0.2861507600000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1873335400000000  0.3185568200000000   0.2861507600000000  0.0000000000000000  0.0000000000000000   0.2138492400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8126664600000000  0.8185568200000000   0.7138492400000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3126664600000000  0.6814431800000000   0.5000000000000000  0.1873335400000000  0.1814431800000000   0.7861507599999999  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6873335400000000  0.3185568200000000vasp-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     2     2 0.000 0.000 0.000