# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f77bcfa4-cbb0-48b2-8d8f-575219483ca4/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 KAuS5 / Ibam (72) / materials id 3592](https://mdr.nims.go.jp/datasets/53550cd5-6bf2-4923-b888-bc4d165c0009)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S K Au   1.0     8.3766774099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6464254799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3954847299999997 S K Au  40   8   8Direct   0.2832455600000000  0.3238840200000000  0.6085511600000000   0.7832455600000000  0.1761159800000000  0.3914488400000000   0.2167544400000000  0.8238840199999999  0.3914488400000000   0.7167544400000000  0.6761159800000001  0.6085511600000000   0.7167544400000000  0.6761159800000001  0.3914488400000000   0.2167544400000000  0.8238840199999999  0.6085511600000000   0.7832455600000000  0.1761159800000000  0.6085511600000000   0.2832455600000000  0.3238840200000000  0.3914488400000000   0.7962441500000000  0.6388001000000000  0.8499687000000000   0.7962441500000000  0.3611999000000000  0.6500313000000000   0.2037558500000000  0.6388001000000000  0.6500313000000000   0.2037558500000000  0.3611999000000000  0.8499687000000000   0.2037558500000000  0.3611999000000000  0.1500313000000000   0.2037558500000000  0.6388001000000000  0.3499687000000000   0.7962441500000000  0.3611999000000000  0.3499687000000000   0.7962441500000000  0.6388001000000000  0.1500313000000000   0.4260648200000000  0.3456669100000000  0.5000000000000000   0.9260648200000000  0.1543330900000000  0.5000000000000000   0.0739351800000000  0.8456669100000000  0.5000000000000000   0.5739351800000000  0.6543330900000000  0.5000000000000000   0.7832455600000000  0.8238840199999999  0.1085511600000000   0.2832455600000000  0.6761159800000001  0.8914488400000000   0.7167544400000000  0.3238840200000000  0.8914488400000000   0.2167544400000000  0.1761159800000000  0.1085511600000000   0.2167544400000000  0.1761159800000000  0.8914488400000000   0.7167544400000000  0.3238840200000000  0.1085511600000000   0.2832455600000000  0.6761159800000001  0.1085511600000000   0.7832455600000000  0.8238840199999999  0.8914488400000000   0.2962441500000000  0.1388001000000000  0.3499687000000000   0.2962441500000000  0.8611999000000000  0.1500313000000000   0.7037558500000001  0.1388001000000000  0.1500313000000000   0.7037558500000001  0.8611999000000000  0.3499687000000000   0.7037558500000001  0.8611999000000000  0.6500313000000000   0.7037558500000001  0.1388001000000000  0.8499687000000000   0.2962441500000000  0.8611999000000000  0.8499687000000000   0.2962441500000000  0.1388001000000000  0.6500313000000000   0.9260648200000000  0.8456669100000000  0.0000000000000000   0.4260648200000000  0.6543330900000000  0.0000000000000000   0.5739351800000000  0.3456669100000000  0.0000000000000000   0.0739351800000000  0.1543330900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6369003600000001  0.7500000000000000   0.0000000000000000  0.3630996400000000  0.7500000000000000   0.0000000000000000  0.3630996400000000  0.2500000000000000   0.0000000000000000  0.6369003600000001  0.2500000000000000   0.5000000000000000  0.1369003600000000  0.2500000000000000   0.5000000000000000  0.8630996399999999  0.2500000000000000   0.5000000000000000  0.8630996399999999  0.7500000000000000   0.5000000000000000  0.1369003600000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     1 0.000 0.000 0.000