# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de97c761-f7b1-4d6b-b171-d4db78d07961/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 Li3AuS2 / Ibam (72) / materials id 15999](https://mdr.nims.go.jp/datasets/e54d21b9-7b63-48a6-90d3-3bc47f64aefd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 = 648.744200     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 = 648.744200     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 Li S Au   1.0     5.7071440899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1581112000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2559300000000002 Li S Au  12   8   4Direct   0.5000000000000000  0.2747678100000000  0.7500000000000000   0.0000000000000000  0.2252321900000000  0.2500000000000000   0.0000000000000000  0.2252321900000000  0.7500000000000000   0.5000000000000000  0.2747678100000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7747678099999999  0.2500000000000000   0.5000000000000000  0.7252321900000001  0.7500000000000000   0.5000000000000000  0.7252321900000001  0.2500000000000000   0.0000000000000000  0.7747678099999999  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7953053200000000  0.3584628100000000  0.0000000000000000   0.2953053200000000  0.1415371900000000  0.0000000000000000   0.2046946800000000  0.3584628100000000  0.5000000000000000   0.7046946800000000  0.1415371900000000  0.5000000000000000   0.2953053200000000  0.8584628100000000  0.5000000000000000   0.7953053200000000  0.6415371900000000  0.5000000000000000   0.7046946800000000  0.8584628100000000  0.0000000000000000   0.2046946800000000  0.6415371900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     2     3 0.000 0.000 0.000