# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20a202da-179d-43ae-a9e0-efb54cbd1fdd/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 CsHSO4 / P2_1/m (11) / materials id 557752](https://mdr.nims.go.jp/datasets/78889463-caba-4e5c-b096-2e65f6ed666d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</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 Cs H S O   1.0     5.5009828100000000    0.0000000000000000   -0.0522402200000000     0.0000000000000000    5.7898905500000000    0.0000000000000000    -1.3304062600000000    0.0000000000000000    7.0732116999999999 Cs H S O   2   2   2   8Direct   0.0135274100000000  0.7500000000000000  0.7142354500000000   0.9864725900000000  0.2500000000000000  0.2857645500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5535618200000000  0.2500000000000000  0.7599333400000000   0.4464381800000000  0.7500000000000000  0.2400666600000000   0.3698160000000000  0.5390494000000000  0.1135264400000000   0.6301840000000001  0.4609506000000000  0.8864735600000000   0.6994532000000000  0.2500000000000000  0.6126145000000001   0.3698160000000000  0.9609506000000000  0.1135264400000000   0.6301840000000001  0.0390494000000000  0.8864735600000000   0.7149496799999999  0.7500000000000000  0.3031361200000000   0.3005468000000000  0.7500000000000000  0.3873855000000000   0.2850503200000000  0.2500000000000000  0.6968638800000000vasp-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     4     3     3 0.000 0.000 0.000