# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c89753f-9ca9-4fb1-9ade-9a52fcc2559a/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 Al4C3 / R-3m (166) / materials id 1591](https://mdr.nims.go.jp/datasets/476a167f-09d6-4154-95b2-61e7296f901c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     7     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 C Al   1.0     3.3387532700000002    0.0000000000000000    0.0000000000000000    -1.6693766400000001    2.8914451500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.9840016300000016 C Al   9  12Direct   0.6666666700000000  0.3333333300000000  0.1166893500000000   0.0000000000000000  0.0000000000000000  0.2166439900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.4500226800000000   0.6666666700000000  0.3333333300000000  0.5499773200000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.7833560100000000   0.3333333300000000  0.6666666700000000  0.8833106500000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.2033832800000000   0.0000000000000000  0.0000000000000000  0.1299500600000000   0.6666666700000000  0.3333333300000000  0.0398457700000000   0.0000000000000000  0.0000000000000000  0.2934875600000000   0.3333333300000000  0.6666666700000000  0.5367166100000000   0.6666666700000000  0.3333333300000000  0.4632833900000000   0.3333333300000000  0.6666666700000000  0.3731791000000000   0.6666666700000000  0.3333333300000000  0.6268209000000000   0.0000000000000000  0.0000000000000000  0.8700499400000000   0.3333333300000000  0.6666666700000000  0.7966167200000001   0.0000000000000000  0.0000000000000000  0.7065124400000000   0.3333333300000000  0.6666666700000000  0.9601542300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     7     7     1 0.000 0.000 0.000