# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d3dd73b-1093-45b4-9bb6-82e0fc3af48e/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 Na4Al3Ge3ClO12 / P-43n (218) / materials id 559286](https://mdr.nims.go.jp/datasets/5bcafe10-fc1d-4afe-bbcd-ac47b81c9c47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/POSCAR-unitcell Na Al Ge Cl O   1.0     9.0567305699999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0567305699999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0567305699999991 Na Al Ge Cl O   8   6   6   2  24Direct   0.1721257800000000  0.8278742200000000  0.8278742200000000   0.3278742200000000  0.6721257800000000  0.3278742200000000   0.6721257800000000  0.3278742200000000  0.3278742200000000   0.8278742200000000  0.1721257800000000  0.8278742200000000   0.3278742200000000  0.3278742200000000  0.6721257800000000   0.6721257800000000  0.6721257800000000  0.6721257800000000   0.1721257800000000  0.1721257800000000  0.1721257800000000   0.8278742200000000  0.8278742200000000  0.1721257800000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6430437300000000  0.9247470200000000  0.6436583600000000   0.5752529800000000  0.1430437300000000  0.8563416400000000   0.1430437300000000  0.8563416400000000  0.5752529800000000   0.5752529800000000  0.8569562700000000  0.1436583600000000   0.6436583600000000  0.3569562700000000  0.0752529800000000   0.6430437300000000  0.0752529800000000  0.3563416400000000   0.8569562700000000  0.8563416400000000  0.4247470200000000   0.4247470200000000  0.8569562700000000  0.8563416400000000   0.6436583600000000  0.6430437300000000  0.9247470200000000   0.3569562700000000  0.9247470200000000  0.3563416400000000   0.3563416400000000  0.6430437300000000  0.0752529800000000   0.8563416400000000  0.5752529800000000  0.1430437300000000   0.9247470200000000  0.3563416400000000  0.3569562700000000   0.4247470200000000  0.1430437300000000  0.1436583600000000   0.8569562700000000  0.1436583600000000  0.5752529800000000   0.1436583600000000  0.4247470200000000  0.1430437300000000   0.3569562700000000  0.0752529800000000  0.6436583600000000   0.0752529800000000  0.3563416400000000  0.6430437300000000   0.9247470200000000  0.6436583600000000  0.6430437300000000   0.1436583600000000  0.5752529800000000  0.8569562700000000   0.1430437300000000  0.1436583600000000  0.4247470200000000   0.8563416400000000  0.4247470200000000  0.8569562700000000   0.0752529800000000  0.6436583600000000  0.3569562700000000   0.3563416400000000  0.3569562700000000  0.9247470200000000vasp-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     2     2     2 0.000 0.000 0.000