# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8983278-af33-4235-8995-97b3652f0e1c/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 NaS2 / I-42d (122) / materials id 12180](https://mdr.nims.go.jp/datasets/7317066a-0aff-4417-b2df-30a9cf406a57)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</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 = 337.429300     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 Na S   1.0     9.4830047799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4830047799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6754835299999993 Na S  16  32Direct   0.5000000000000000  0.0000000000000000  0.9218671700000000   0.5000000000000000  0.0000000000000000  0.5781328299999999   0.5000000000000000  0.5000000000000000  0.3281328300000000   0.5000000000000000  0.5000000000000000  0.6718671700000001   0.7500000000000000  0.7760847900000000  0.3750000000000000   0.2760847900000000  0.7500000000000000  0.1250000000000000   0.2239152100000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.7239152099999999  0.8750000000000000   0.0000000000000000  0.5000000000000000  0.4218671700000000   0.0000000000000000  0.5000000000000000  0.0781328300000000   0.0000000000000000  0.0000000000000000  0.8281328299999999   0.0000000000000000  0.0000000000000000  0.1718671700000000   0.2500000000000000  0.2760847900000000  0.8750000000000000   0.7760847900000000  0.2500000000000000  0.6250000000000000   0.7239152099999999  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.2239152100000000  0.3750000000000000   0.7463698800000000  0.5319565500000000  0.5444689899999999   0.0319565500000000  0.7536301200000000  0.9555310100000000   0.4680434500000000  0.7463698800000000  0.4555310100000000   0.7463698800000000  0.9680434500000000  0.7055310100000001   0.2536301200000000  0.0319565500000000  0.7055310100000001   0.7536301200000000  0.9680434500000000  0.0444689900000000   0.9680434500000000  0.2536301200000000  0.2944689900000000   0.0319565500000000  0.7463698800000000  0.2944689900000000   0.8856598600000000  0.6448197400000000  0.6471383600000000   0.6448197400000000  0.1143401400000000  0.3528616400000000   0.8551802600000000  0.3856598600000000  0.8528616400000000   0.8856598600000000  0.8551802600000000  0.6028616400000000   0.1143401400000000  0.1448197400000000  0.6028616400000000   0.6143401399999999  0.8551802600000000  0.1471383600000000   0.8551802600000000  0.1143401400000000  0.3971383600000000   0.1448197400000000  0.8856598600000000  0.3971383600000000   0.2463698800000000  0.0319565500000000  0.0444689900000000   0.5319565500000000  0.2536301200000000  0.4555310100000000   0.9680434500000000  0.2463698800000000  0.9555310100000000   0.2463698800000000  0.4680434500000000  0.2055310100000000   0.7536301200000000  0.5319565500000000  0.2055310100000000   0.2536301200000000  0.4680434500000000  0.5444689899999999   0.4680434500000000  0.7536301200000000  0.7944689900000000   0.5319565500000000  0.2463698800000000  0.7944689900000000   0.3856598600000000  0.1448197400000000  0.1471383600000000   0.1448197400000000  0.6143401399999999  0.8528616400000000   0.3551802600000000  0.8856598600000000  0.3528616400000000   0.3856598600000000  0.3551802600000000  0.1028616400000000   0.6143401399999999  0.6448197400000000  0.1028616400000000   0.1143401400000000  0.3551802600000000  0.6471383600000000   0.3551802600000000  0.6143401399999999  0.8971383600000000   0.6448197400000000  0.3856598600000000  0.8971383600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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