# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e79ad6b-a1f4-4392-a130-578cd2a6d9f5/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 ClF / P2_1/c (14) / materials id 29504](https://mdr.nims.go.jp/datasets/9b11d62c-792b-4f87-a5b6-26bee975dc3d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     6     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  64</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell F Cl   1.0     6.7331629900000003    0.0000000000000000    0.1326662300000000     0.0000000000000000    3.5203259400000002    0.0000000000000000    -1.9529930200000001    0.0000000000000000    6.6308637900000003 F Cl   4   4Direct   0.3557095700000000  0.7963851200000001  0.8415197400000000   0.6442904300000001  0.2963851200000000  0.6584802599999999   0.6442904300000001  0.2036148800000000  0.1584802600000000   0.3557095700000000  0.7036148799999999  0.3415197400000000   0.1446381700000000  0.5182273900000001  0.7872321300000000   0.8553618300000000  0.0182273900000000  0.7127678700000000   0.8553618300000000  0.4817726100000000  0.2127678700000000   0.1446381700000000  0.9817726100000000  0.2872321300000000vasp-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     3     5     3 0.000 0.000 0.000