# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d3a97bbb-0c50-43cf-afde-39f426f89663/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 H3ClO / R3m (160) / materials id 34078](https://mdr.nims.go.jp/datasets/867baeff-24c0-4d3d-8f2d-9bb6bc1c682d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</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/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 Cl H O   1.0     4.7624355400000002    0.0000000000000000    0.0000000000000000    -2.3812177600000002    4.1243901599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1857337099999992 Cl H O   3   9   3Direct   0.3333333300000000  0.6666666700000000  0.6776464099999999   0.0000000000000000  0.0000000000000000  0.0109797400000000   0.6666666700000000  0.3333333300000000  0.3443130800000000   0.5705581600000000  0.7852790900000000  0.0807583000000000   0.2147209100000000  0.4294418400000000  0.0807583000000000   0.2147209100000000  0.7852790900000000  0.0807583000000000   0.2372248300000000  0.1186124200000000  0.4140916400000000   0.8813875799999999  0.7627751700000001  0.4140916400000000   0.8813875799999999  0.1186124200000000  0.4140916400000000   0.9038915000000000  0.4519457500000000  0.7474249700000000   0.5480542500000001  0.0961085000000000  0.7474249700000000   0.5480542500000001  0.4519457500000000  0.7474249700000000   0.3333333300000000  0.6666666700000000  0.1174120300000000   0.0000000000000000  0.0000000000000000  0.4507453700000000   0.6666666700000000  0.3333333300000000  0.7840787000000000vasp-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     5     5     2 0.000 0.000 0.000