# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ffa9b25-06b4-4738-a464-88caa85d525e/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 KAu(SO4)2 / C2/c (15) / materials id 561454](https://mdr.nims.go.jp/datasets/11f89062-fed1-42a7-ac0b-60423cd2fffc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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/POSCAR-unitcell K Au S O   1.0    11.2235047500000000    0.0000000000000000    0.0271292900000000     0.0000000000000000    7.4047232799999998    0.0000000000000000    -4.4872622199999999    0.0000000000000000    8.3281692799999991 K Au S O   4   4   8  32Direct   0.0000000000000000  0.0197380800000000  0.2500000000000000   0.5000000000000000  0.4802619200000000  0.7500000000000000   0.5000000000000000  0.5197380800000000  0.2500000000000000   0.0000000000000000  0.9802619200000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3029138500000000  0.0180087000000000  0.1405295100000000   0.6970861500000001  0.0180087000000000  0.3594704900000000   0.8029138500000000  0.4819913000000000  0.6405295100000000   0.1970861500000000  0.4819913000000000  0.8594704900000000   0.8029138500000000  0.5180087000000000  0.1405295100000000   0.1970861500000000  0.5180087000000000  0.3594704900000000   0.3029138500000000  0.9819913000000000  0.6405295100000000   0.6970861500000001  0.9819913000000000  0.8594704900000000   0.6468397400000000  0.1996383100000000  0.3187059600000000   0.6127545100000000  0.8896859800000000  0.2157733300000000   0.1606187700000000  0.9876619300000000  0.0855531500000000   0.6716174200000000  0.9380311800000000  0.4944560100000000   0.3393812300000000  0.5123380700000000  0.9144468500000000   0.8393812300000000  0.9876619300000000  0.4144468500000000   0.8872454900000000  0.6103140200000000  0.7842266700000000   0.1716174200000000  0.5619688199999999  0.9944560099999999   0.6127545100000000  0.1103140200000000  0.7157733300000000   0.3283825800000000  0.9380311800000000  0.0055439900000000   0.8872454900000000  0.3896859800000000  0.2842266700000000   0.8531602600000000  0.3003616900000000  0.6812940400000000   0.1468397400000000  0.3003616900000000  0.8187059600000000   0.3531602600000000  0.1996383100000000  0.1812940400000000   0.6606187700000000  0.5123380700000000  0.5855531500000000   0.8283825800000000  0.5619688199999999  0.5055439900000001   0.1468397400000000  0.6996383100000000  0.3187059600000000   0.1127545100000000  0.3896859800000000  0.2157733300000000   0.6606187700000000  0.4876619300000000  0.0855531500000000   0.1716174200000000  0.4380311800000000  0.4944560100000000   0.8393812300000000  0.0123380700000000  0.9144468500000000   0.3393812300000000  0.4876619300000000  0.4144468500000000   0.3872454900000000  0.1103140200000000  0.7842266700000000   0.6716174200000000  0.0619688200000000  0.9944560099999999   0.1127545100000000  0.6103140200000000  0.7157733300000000   0.8283825800000000  0.4380311800000000  0.0055439900000000   0.3872454900000000  0.8896859800000000  0.2842266700000000   0.3531602600000000  0.8003616900000000  0.6812940400000000   0.6468397400000000  0.8003616900000000  0.8187059600000000   0.8531602600000000  0.6996383100000000  0.1812940400000000   0.1606187700000000  0.0123380700000000  0.5855531500000000   0.3283825800000000  0.0619688200000000  0.5055439900000001vasp-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     3     2 0.000 0.000 0.000