# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75b694de-5e6a-4674-a1b1-b2f6cfa42dc9/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 Na6CdCl8 / Fm-3m (225) / materials id 28022](https://mdr.nims.go.jp/datasets/88565e0b-60e7-4d29-8b2c-9b43e689e396)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cl Cd   1.0    11.1819956600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1819956600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1819956600000001 Na Cl Cd  24  32   4Direct   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2645812800000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.2354187200000000  0.0000000000000000   0.7645812800000000  0.0000000000000000  0.0000000000000000   0.7354187200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2645812800000000   0.5000000000000000  0.0000000000000000  0.7354187200000000   0.5000000000000000  0.7645812800000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.7354187200000000  0.5000000000000000   0.7645812800000000  0.5000000000000000  0.5000000000000000   0.7354187200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7645812800000000   0.5000000000000000  0.5000000000000000  0.2354187200000000   0.0000000000000000  0.2645812800000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.2354187200000000  0.5000000000000000   0.2645812800000000  0.0000000000000000  0.5000000000000000   0.2354187200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7645812800000000   0.0000000000000000  0.0000000000000000  0.2354187200000000   0.0000000000000000  0.7645812800000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.7354187200000000  0.0000000000000000   0.2645812800000000  0.5000000000000000  0.0000000000000000   0.2354187200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2645812800000000   0.0000000000000000  0.5000000000000000  0.7354187200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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