# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/20426deb-5af7-467b-a04d-eded0b244157/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 Na2MgCl4 / Pbam (55) / materials id 28657](https://mdr.nims.go.jp/datasets/68242169-3be2-4a0a-995c-1c1f54c56510)

## 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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 Mg Cl   1.0     6.8751036599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7942095600000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.7907848500000001 Na Mg Cl   4   2   8Direct   0.0853269100000000  0.6807731900000000  0.5000000000000000   0.9146730900000000  0.3192268100000000  0.5000000000000000   0.4146730900000000  0.1807731900000000  0.5000000000000000   0.5853269100000000  0.8192268100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1213628000000000  0.1961640700000000  0.0000000000000000   0.8786372000000000  0.8038359300000000  0.0000000000000000   0.6213628000000000  0.3038359300000000  0.0000000000000000   0.3786372000000000  0.6961640700000000  0.0000000000000000   0.2363550000000000  0.9556017100000000  0.5000000000000000   0.7636450000000000  0.0443982900000000  0.5000000000000000   0.7363550000000000  0.5443982900000000  0.5000000000000000   0.2636450000000000  0.4556017100000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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