# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffef033f-bd76-42ee-8bdc-7c640fc8bf6a/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 Na2CdCl4 / Pbam (55) / materials id 28658](https://mdr.nims.go.jp/datasets/7992fd9f-0eb6-48cf-bf17-7f4d2e3fb2a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Cl Cd   1.0     6.9836342399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8127431600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9175125799999999 Na Cl Cd   4   8   2Direct   0.0905286100000000  0.6827180600000000  0.5000000000000000   0.9094713900000000  0.3172819400000000  0.5000000000000000   0.4094713900000000  0.1827180600000000  0.5000000000000000   0.5905286100000000  0.8172819400000000  0.5000000000000000   0.7464173300000000  0.5439786599999998  0.5000000000000000   0.2535826700000000  0.4560213400000000  0.5000000000000000   0.1243694500000000  0.2049672000000000  0.0000000000000000   0.8756305500000000  0.7950328000000000  0.0000000000000000   0.6243694500000000  0.2950328000000000  0.0000000000000000   0.3756305500000000  0.7049672000000000  0.0000000000000000   0.2464173300000000  0.9560213399999999  0.5000000000000000   0.7535826700000000  0.0439786600000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  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     3     2     5 0.000 0.000 0.000