# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c77046f2-bad0-41f7-a4fc-17b8471afcc6/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 Mg(AlS2)2 / Pnma (62) / materials id 3872](https://mdr.nims.go.jp/datasets/f8e41d70-f035-4807-acb1-320757ca0484)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 Mg Al S   1.0    12.4860039900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1949022500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9110374900000000 Mg Al S   4   8  16Direct   0.2652941500000000  0.7500000000000000  0.0008609800000000   0.2347058500000000  0.2500000000000000  0.5008609800000000   0.7347058500000000  0.2500000000000000  0.9991390200000000   0.7652941500000000  0.7500000000000000  0.4991390200000000   0.0849217400000000  0.7500000000000000  0.5903680300000000   0.4150782600000000  0.2500000000000000  0.0903680300000000   0.9150782600000000  0.2500000000000000  0.4096319700000000   0.5849217400000000  0.7500000000000000  0.9096319700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0844437300000000  0.7500000000000000  0.2120350800000000   0.4155562700000000  0.2500000000000000  0.7120350799999999   0.9155562699999999  0.2500000000000000  0.7879649200000001   0.5844437300000001  0.7500000000000000  0.2879649200000000   0.4250146500000000  0.7500000000000000  0.7276963300000000   0.0749853500000000  0.2500000000000000  0.2276963300000000   0.5749853500000000  0.2500000000000000  0.2723036700000000   0.9250146500000000  0.7500000000000000  0.7723036700000000   0.1586142800000000  0.9967299800000000  0.7618143800000000   0.3413857200000000  0.0032700200000000  0.2618143800000000   0.8413857200000000  0.4967299800000000  0.2381856200000000   0.6586142800000000  0.5032700200000000  0.7381856200000000   0.8413857200000000  0.0032700200000000  0.2381856200000000   0.6586142800000000  0.9967299800000000  0.7381856200000000   0.1586142800000000  0.5032700200000000  0.7618143800000000   0.3413857200000000  0.4967299800000000  0.2618143800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3 0.000 0.000 0.000