# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/901f8a4e-33b2-44a7-abcd-f9b3ecf55ff3/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 Ca11Si4SO18 / I-4m2 (119) / materials id 555508](https://mdr.nims.go.jp/datasets/4627bfb1-8e65-426d-ab57-a175197275ed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Ca Si S O   1.0    10.3929625500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3929625500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7944194800000002 Ca Si S O  22   8   2  36Direct   0.0000000000000000  0.5000000000000000  0.4999352600000000   0.5000000000000000  0.7491349300000000  0.3011751100000000   0.0000000000000000  0.7510937200000000  0.1985943300000000   0.2510937200000000  0.5000000000000000  0.3014056700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000647400000000   0.5000000000000000  0.2508650700000000  0.3011751100000000   0.7508650700000000  0.0000000000000000  0.1988248900000000   0.0000000000000000  0.2489062800000000  0.1985943300000000   0.7489062799999999  0.5000000000000000  0.3014056700000000   0.2491349300000000  0.0000000000000000  0.1988248900000000   0.5000000000000000  0.0000000000000000  0.9999352600000000   0.0000000000000000  0.2491349300000000  0.8011751100000000   0.5000000000000000  0.2510937200000000  0.6985943299999999   0.7510937200000000  0.0000000000000000  0.8014056700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000647400000000   0.0000000000000000  0.7508650700000000  0.8011751100000000   0.2508650700000000  0.5000000000000000  0.6988248900000000   0.5000000000000000  0.7489062799999999  0.6985943299999999   0.2489062800000000  0.0000000000000000  0.8014056700000000   0.7491349300000000  0.5000000000000000  0.6988248900000000   0.7107476300000000  0.7107476300000000  0.0000000000000000   0.7892523700000000  0.2107476300000000  0.5000000000000000   0.7107476300000000  0.2892523700000000  0.0000000000000000   0.2892523700000000  0.2892523700000000  0.0000000000000000   0.2107476300000000  0.2107476300000000  0.5000000000000000   0.2892523700000000  0.7107476300000000  0.0000000000000000   0.2107476300000000  0.7892523700000000  0.5000000000000000   0.7892523700000000  0.7892523700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6439154499999999  0.6439003500000000  0.1503887700000000   0.8560845500000001  0.1439003500000000  0.6503887699999999   0.8560996500000000  0.1439154500000000  0.3496112300000000   0.6343772100000000  0.8188038900000000  0.4999324700000000   0.1439003500000000  0.1439154500000000  0.3496112300000000   0.8656227900000000  0.3188038900000000  0.9999324700000000   0.3560996500000000  0.3560845500000000  0.8496112300000001   0.6343772100000000  0.1811961100000000  0.4999324700000000   0.1811961100000000  0.3656227900000000  0.5000675299999999   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.8656227900000000  0.6811961100000000  0.9999324700000000   0.6439154499999999  0.3560996500000000  0.1503887700000000   0.6811961100000000  0.1343772100000000  0.0000675300000000   0.3188038900000000  0.1343772100000000  0.0000675300000000   0.8560845500000001  0.8560996500000000  0.6503887699999999   0.8188038900000000  0.3656227900000000  0.5000675299999999   0.6439003500000000  0.3560845500000000  0.8496112300000001   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.1439154500000000  0.1439003500000000  0.6503887699999999   0.3560845500000000  0.6439003500000000  0.1503887700000000   0.3560996500000000  0.6439154499999999  0.8496112300000001   0.1343772100000000  0.3188038900000000  0.9999324700000000   0.6439003500000000  0.6439154499999999  0.8496112300000001   0.3656227900000000  0.8188038900000000  0.4999324700000000   0.8560996500000000  0.8560845500000001  0.3496112300000000   0.1343772100000000  0.6811961100000000  0.9999324700000000   0.6811961100000000  0.8656227900000000  0.0000675300000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3656227900000000  0.1811961100000000  0.4999324700000000   0.1439154500000000  0.8560996500000000  0.6503887699999999   0.1811961100000000  0.6343772100000000  0.5000675299999999   0.8188038900000000  0.6343772100000000  0.5000675299999999   0.3560845500000000  0.3560996500000000  0.1503887700000000   0.3188038900000000  0.8656227900000000  0.0000675300000000   0.1439003500000000  0.8560845500000001  0.3496112300000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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