# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d947a3f-44ad-4829-a72f-844ef1848f93/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 LiAuS / Fddd (70) / materials id 29829](https://mdr.nims.go.jp/datasets/2a7e0e05-d917-4fef-a4c3-fa00893e5aea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  32</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/POSCAR-unitcell Li S Au   1.0     8.8085557500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9803511900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2020846899999995 Li S Au  16  16  16Direct   0.0000000000000000  0.5000000000000000  0.6511829800000000   0.5000000000000000  0.5000000000000000  0.8488170200000000   0.2500000000000000  0.2500000000000000  0.0988170200000000   0.7500000000000000  0.2500000000000000  0.9011829800000000   0.0000000000000000  0.0000000000000000  0.1511829800000000   0.5000000000000000  0.0000000000000000  0.3488170200000000   0.2500000000000000  0.7500000000000000  0.5988170200000000   0.7500000000000000  0.7500000000000000  0.4011829800000000   0.5000000000000000  0.5000000000000000  0.1511829800000000   0.0000000000000000  0.5000000000000000  0.3488170200000000   0.7500000000000000  0.2500000000000000  0.5988170200000000   0.2500000000000000  0.2500000000000000  0.4011829800000000   0.5000000000000000  0.0000000000000000  0.6511829800000000   0.0000000000000000  0.0000000000000000  0.8488170200000000   0.7500000000000000  0.7500000000000000  0.0988170200000000   0.2500000000000000  0.7500000000000000  0.9011829800000000   0.9609762800000000  0.2500000000000000  0.7500000000000000   0.7109762800000000  0.5000000000000000  0.0000000000000000   0.5390237200000000  0.2500000000000000  0.7500000000000000   0.2890237200000000  0.5000000000000000  0.0000000000000000   0.9609762800000000  0.7500000000000000  0.2500000000000000   0.7109762800000000  0.0000000000000000  0.5000000000000000   0.5390237200000000  0.7500000000000000  0.2500000000000000   0.2890237200000000  0.0000000000000000  0.5000000000000000   0.4609762800000000  0.2500000000000000  0.2500000000000000   0.2109762800000000  0.5000000000000000  0.5000000000000000   0.0390237200000000  0.2500000000000000  0.2500000000000000   0.7890237200000000  0.5000000000000000  0.5000000000000000   0.4609762800000000  0.7500000000000000  0.7500000000000000   0.2109762800000000  0.0000000000000000  0.0000000000000000   0.0390237200000000  0.7500000000000000  0.7500000000000000   0.7890237200000000  0.0000000000000000  0.0000000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000vasp-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     2     2     2 0.000 0.000 0.000