# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b692c464-1f63-444c-bbfd-37b7b517c595/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 KAuSe5 / Ibam (72) / materials id 3257](https://mdr.nims.go.jp/datasets/85715858-c92d-434f-94d4-8d94557a7c8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 = 298.925900     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 Se Au   1.0     8.8481573099999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0515174199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.3423242600000016 K Se Au   8  40   8Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7082006900000000  0.6262364700000000  0.8461769000000000   0.7082006900000000  0.3737635300000000  0.6538231000000000   0.2917993100000000  0.6262364700000000  0.6538231000000000   0.2917993100000000  0.3737635300000000  0.8461769000000000   0.2917993100000000  0.3737635300000000  0.1538231000000000   0.2917993100000000  0.6262364700000000  0.3461769000000000   0.7082006900000000  0.3737635300000000  0.3461769000000000   0.7082006900000000  0.6262364700000000  0.1538231000000000   0.2604390000000000  0.1669081100000000  0.1171591200000000   0.7604390000000000  0.3330918900000000  0.8828408800000001   0.2395610000000000  0.6669081100000001  0.8828408800000001   0.7395610000000000  0.8330918899999999  0.1171591200000000   0.7395610000000000  0.8330918899999999  0.8828408800000001   0.2395610000000000  0.6669081100000001  0.1171591200000000   0.7604390000000000  0.3330918900000000  0.1171591200000000   0.2604390000000000  0.1669081100000000  0.8828408800000001   0.9142306300000000  0.3657289900000000  0.0000000000000000   0.4142306300000000  0.1342710100000000  0.0000000000000000   0.5857693700000000  0.8657289900000000  0.0000000000000000   0.0857693700000000  0.6342710100000000  0.0000000000000000   0.2082006900000000  0.1262364700000000  0.3461769000000000   0.2082006900000000  0.8737635300000000  0.1538231000000000   0.7917993100000000  0.1262364700000000  0.1538231000000000   0.7917993100000000  0.8737635300000000  0.3461769000000000   0.7917993100000000  0.8737635300000000  0.6538231000000000   0.7917993100000000  0.1262364700000000  0.8461769000000000   0.2082006900000000  0.8737635300000000  0.8461769000000000   0.2082006900000000  0.1262364700000000  0.6538231000000000   0.7604390000000000  0.6669081100000001  0.6171591199999999   0.2604390000000000  0.8330918899999999  0.3828408800000000   0.7395610000000000  0.1669081100000000  0.3828408800000000   0.2395610000000000  0.3330918900000000  0.6171591199999999   0.2395610000000000  0.3330918900000000  0.3828408800000000   0.7395610000000000  0.1669081100000000  0.6171591199999999   0.2604390000000000  0.8330918899999999  0.6171591199999999   0.7604390000000000  0.6669081100000001  0.3828408800000000   0.4142306300000000  0.8657289900000000  0.5000000000000000   0.9142306300000000  0.6342710100000000  0.5000000000000000   0.0857693700000000  0.3657289900000000  0.5000000000000000   0.5857693700000000  0.1342710100000000  0.5000000000000000   0.5000000000000000  0.6313759299999999  0.2500000000000000   0.5000000000000000  0.3686240700000000  0.2500000000000000   0.5000000000000000  0.3686240700000000  0.7500000000000000   0.5000000000000000  0.6313759299999999  0.7500000000000000   0.0000000000000000  0.1313759300000000  0.7500000000000000   0.0000000000000000  0.8686240700000000  0.7500000000000000   0.0000000000000000  0.8686240700000000  0.2500000000000000   0.0000000000000000  0.1313759300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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