# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/29659b96-24ba-42e7-a669-00bc2f021ef9/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 Si3Cl8 / F-43c (219) / materials id 27189](https://mdr.nims.go.jp/datasets/0465ebb0-689f-4153-9db5-4283e771a667)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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> 128</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl   1.0    17.6983568799999986    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.6983568799999986    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.6983568799999986 Si Cl  48 128Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8263823800000000  0.6736176199999999  0.6736176199999999   0.3263823800000000  0.3263823800000000  0.3263823800000000   0.1736176200000000  0.3263823800000000  0.1736176200000000   0.1736176200000000  0.1736176200000000  0.3263823800000000   0.6736176199999999  0.8263823800000000  0.6736176199999999   0.6736176199999999  0.6736176199999999  0.8263823800000000   0.8263823800000000  0.8263823800000000  0.8263823800000000   0.3263823800000000  0.1736176200000000  0.1736176200000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  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0.8645094400000000  0.5830303100000001  0.2338070600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     1     1 0.000 0.000 0.000