# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5e3e133-92d9-42f1-9a92-01937844ed9a/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 Al2S3 / P6_1 (169) / materials id 2654](https://mdr.nims.go.jp/datasets/40fcc133-b065-46dc-b28c-1072a4d27ac4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 = 336.295700     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 = 336.295700     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 Al S   1.0     6.4991008800000003   -0.0000000300000000    0.0000000000000000    -3.2495504099999999    5.6283864899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.0668512999999997 Al S  12  18Direct   0.9881222300000000  0.6469853500000000  0.5488924300000000   0.9948669900000000  0.6942512199999999  0.1838919300000000   0.6942512199999999  0.6993842400000000  0.0172252600000000   0.3530146500000000  0.3411368800000000  0.8822257700000000   0.6469853500000000  0.6588631200000000  0.3822257700000000   0.3057487800000000  0.3006157600000000  0.5172252600000000   0.3411368800000000  0.9881222300000000  0.7155591000000000   0.3006157600000000  0.9948669900000000  0.3505586000000000   0.6993842400000000  0.0051330100000000  0.8505586000000001   0.0051330100000000  0.3057487800000000  0.6838919299999999   0.6588631200000000  0.0118777700000000  0.2155591000000000   0.0118777700000000  0.3530146500000000  0.0488924300000000   0.6641449600000000  0.0054472500000000  0.3486695900000000   0.0493001300000000  0.7148692400000001  0.0405982200000000   0.2851307600000000  0.3344309000000000  0.3739315500000000   0.3080319900000000  0.9540095300000000  0.4952998400000000   0.9506998700000000  0.2851307600000000  0.5405982200000000   0.3358550400000000  0.9945527500000000  0.8486695900000000   0.9945527500000000  0.6586977100000000  0.6820029200000000   0.0459904700000000  0.3540224600000000  0.8286331700000000   0.6459775400000001  0.6919680100000001  0.1619665000000000   0.3540224600000000  0.3080319900000000  0.6619665000000000   0.0054472500000000  0.3413022900000000  0.1820029200000000   0.9540095300000000  0.6459775400000001  0.3286331700000000   0.3344309000000000  0.0493001300000000  0.2072648900000000   0.3413022900000000  0.3358550400000000  0.0153362600000000   0.6919680100000001  0.0459904700000000  0.9952998400000000   0.7148692400000001  0.6655691000000000  0.8739315500000000   0.6655691000000000  0.9506998700000000  0.7072648900000000   0.6586977100000000  0.6641449600000000  0.5153362600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     1 0.000 0.000 0.000