# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/882f1e8c-9c65-4e01-8b83-ee97636fe361/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 Al5CuS8 / F-43m (216) / materials id 35267](https://mdr.nims.go.jp/datasets/786deed4-6cee-43f6-a841-ac5ec5c49240)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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 = 479.242400     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 Al Cu S   1.0     9.9110900799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9110900799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9110900799999992 Al Cu S  20   4  32Direct   0.6315948000000000  0.6315948000000000  0.8684052000000000   0.8684052000000000  0.8684052000000000  0.8684052000000000   0.6315948000000000  0.8684052000000000  0.6315948000000000   0.8684052000000000  0.6315948000000000  0.6315948000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.6315948000000000  0.1315948000000000  0.3684052000000000   0.8684052000000000  0.3684052000000000  0.3684052000000000   0.6315948000000000  0.3684052000000000  0.1315948000000000   0.8684052000000000  0.1315948000000000  0.1315948000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.1315948000000000  0.6315948000000000  0.3684052000000000   0.3684052000000000  0.8684052000000000  0.3684052000000000   0.1315948000000000  0.8684052000000000  0.1315948000000000   0.3684052000000000  0.6315948000000000  0.1315948000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.1315948000000000  0.1315948000000000  0.8684052000000000   0.3684052000000000  0.3684052000000000  0.8684052000000000   0.1315948000000000  0.3684052000000000  0.6315948000000000   0.3684052000000000  0.1315948000000000  0.6315948000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6309690400000000  0.8690309600000000  0.8690309600000000   0.8690309600000000  0.6309690400000000  0.8690309600000000   0.6309690400000000  0.6309690400000000  0.6309690400000000   0.8690309600000000  0.8690309600000000  0.6309690400000000   0.8836230899999999  0.8836230899999999  0.1163769100000000   0.1163769100000000  0.1163769100000000  0.1163769100000000   0.8836230899999999  0.1163769100000000  0.8836230899999999   0.1163769100000000  0.8836230899999999  0.8836230899999999   0.6309690400000000  0.3690309600000000  0.3690309600000000   0.8690309600000000  0.1309690400000000  0.3690309600000000   0.6309690400000000  0.1309690400000000  0.1309690400000000   0.8690309600000000  0.3690309600000000  0.1309690400000000   0.8836230899999999  0.3836230900000000  0.6163769100000001   0.1163769100000000  0.6163769100000001  0.6163769100000001   0.8836230899999999  0.6163769100000001  0.3836230900000000   0.1163769100000000  0.3836230900000000  0.3836230900000000   0.1309690400000000  0.8690309600000000  0.3690309600000000   0.3690309600000000  0.6309690400000000  0.3690309600000000   0.1309690400000000  0.6309690400000000  0.1309690400000000   0.3690309600000000  0.8690309600000000  0.1309690400000000   0.3836230900000000  0.8836230899999999  0.6163769100000001   0.6163769100000001  0.1163769100000000  0.6163769100000001   0.3836230900000000  0.1163769100000000  0.3836230900000000   0.6163769100000001  0.8836230899999999  0.3836230900000000   0.1309690400000000  0.3690309600000000  0.8690309600000000   0.3690309600000000  0.1309690400000000  0.8690309600000000   0.1309690400000000  0.1309690400000000  0.6309690400000000   0.3690309600000000  0.3690309600000000  0.6309690400000000   0.3836230900000000  0.3836230900000000  0.1163769100000000   0.6163769100000001  0.6163769100000001  0.1163769100000000   0.3836230900000000  0.6163769100000001  0.8836230899999999   0.6163769100000001  0.3836230900000000  0.8836230899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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