# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d01b1f38-a05f-4828-925d-aeb37f570cae/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 Na4Al3Ge3BrO12 / P-43n (218) / materials id 559084](https://mdr.nims.go.jp/datasets/be702674-f73d-4ed8-ab75-9f9cb611e460)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Br O   1.0     9.1154519000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1154519000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1154519000000001 Na Al Ge Br O   8   6   6   2  24Direct   0.1798318400000000  0.8201681600000000  0.8201681600000000   0.3201681600000000  0.6798318400000001  0.3201681600000000   0.1798318400000000  0.1798318400000000  0.1798318400000000   0.3201681600000000  0.3201681600000000  0.6798318400000001   0.6798318400000001  0.3201681600000000  0.3201681600000000   0.8201681600000000  0.8201681600000000  0.1798318400000000   0.6798318400000001  0.6798318400000001  0.6798318400000001   0.8201681600000000  0.1798318400000000  0.8201681600000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1442441600000000  0.1448588700000000  0.4288464100000000   0.8557558400000000  0.8551411300000000  0.4288464100000000   0.6442441600000000  0.9288464100000000  0.6448588700000000   0.3551411300000000  0.3557558400000000  0.9288464100000000   0.6448588700000000  0.6442441600000000  0.9288464100000000   0.3557558400000000  0.9288464100000000  0.3551411300000000   0.4288464100000000  0.1442441600000000  0.1448588700000000   0.1448588700000000  0.5711535900000000  0.8557558400000000   0.9288464100000000  0.3551411300000000  0.3557558400000000   0.6448588700000000  0.3557558400000000  0.0711535900000000   0.6442441600000000  0.0711535900000000  0.3551411300000000   0.1442441600000000  0.8551411300000000  0.5711535900000000   0.4288464100000000  0.8557558400000000  0.8551411300000000   0.8551411300000000  0.4288464100000000  0.8557558400000000   0.3557558400000000  0.0711535900000000  0.6448588700000000   0.9288464100000000  0.6448588700000000  0.6442441600000000   0.0711535900000000  0.3551411300000000  0.6442441600000000   0.8551411300000000  0.5711535900000000  0.1442441600000000   0.1448588700000000  0.4288464100000000  0.1442441600000000   0.0711535900000000  0.6448588700000000  0.3557558400000000   0.3551411300000000  0.6442441600000000  0.0711535900000000   0.5711535900000000  0.8557558400000000  0.1448588700000000   0.5711535900000000  0.1442441600000000  0.8551411300000000   0.8557558400000000  0.1448588700000000  0.5711535900000000vasp-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