# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2812abef-035d-4faf-8474-c136d9e4ffd4/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 Na4Ga3Si3BrO12 / P-43n (218) / materials id 23659](https://mdr.nims.go.jp/datasets/9baa2485-e963-44e5-9d70-aacb517731c0)

## 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Ga Si Br O   1.0     9.0249938400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0249938400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0249938400000005 Na Ga Si Br O   8   6   6   2  24Direct   0.3199672000000000  0.3199672000000000  0.6800328000000000   0.6800328000000000  0.3199672000000000  0.3199672000000000   0.1800328000000000  0.8199672000000000  0.8199672000000000   0.8199672000000000  0.1800328000000000  0.8199672000000000   0.1800328000000000  0.1800328000000000  0.1800328000000000   0.8199672000000000  0.8199672000000000  0.1800328000000000   0.6800328000000000  0.6800328000000000  0.6800328000000000   0.3199672000000000  0.6800328000000000  0.3199672000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4296454900000000  0.1354829300000000  0.1517421000000000   0.3482579000000000  0.6354829300000000  0.0703545100000000   0.6354829300000000  0.0703545100000000  0.3482579000000000   0.8482579000000000  0.4296454900000000  0.8645170700000000   0.1517421000000000  0.5703545100000000  0.8645170700000000   0.8645170700000000  0.1517421000000000  0.5703545100000000   0.0703545100000000  0.3482579000000000  0.6354829300000000   0.5703545100000000  0.1354829300000000  0.8482579000000000   0.9296454900000000  0.3482579000000000  0.3645170700000000   0.8482579000000000  0.5703545100000000  0.1354829300000000   0.6517421000000000  0.6354829300000000  0.9296454900000000   0.0703545100000000  0.6517421000000000  0.3645170700000000   0.6517421000000000  0.3645170700000000  0.0703545100000000   0.3482579000000000  0.3645170700000000  0.9296454900000000   0.4296454900000000  0.8645170700000000  0.8482579000000000   0.1354829300000000  0.8482579000000000  0.5703545100000000   0.9296454900000000  0.6517421000000000  0.6354829300000000   0.3645170700000000  0.9296454900000000  0.3482579000000000   0.6354829300000000  0.9296454900000000  0.6517421000000000   0.1517421000000000  0.4296454900000000  0.1354829300000000   0.3645170700000000  0.0703545100000000  0.6517421000000000   0.1354829300000000  0.1517421000000000  0.4296454900000000   0.8645170700000000  0.8482579000000000  0.4296454900000000   0.5703545100000000  0.8645170700000000  0.1517421000000000vasp-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