# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f76aca52-b0cd-4a00-89b6-6e59ead09c12/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 Na4Al3Si3BrO12 / P-43n (218) / materials id 23147](https://mdr.nims.go.jp/datasets/bbeb337e-a8b6-487a-984f-390738032f38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>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>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 O Na Al Si Br   1.0     8.9560448600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9560448600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9560448600000004 O Na Al Si Br  24   8   6   6   2Direct   0.3500499700000000  0.0604158500000000  0.6400830600000000   0.6400830600000000  0.6499500300000001  0.9395841500000000   0.6400830600000000  0.3500499700000000  0.0604158500000000   0.6499500300000001  0.9395841500000000  0.6400830600000000   0.3500499700000000  0.9395841500000000  0.3599169400000000   0.9395841500000000  0.6400830600000000  0.6499500300000001   0.0604158500000000  0.3599169400000000  0.6499500300000001   0.8599169400000000  0.5604158500000000  0.1499500300000000   0.8599169400000000  0.4395841500000000  0.8500499699999999   0.1400830600000000  0.5604158500000000  0.8500499699999999   0.4395841500000000  0.8500499699999999  0.8599169400000000   0.8500499699999999  0.1400830600000000  0.5604158500000000   0.8500499699999999  0.8599169400000000  0.4395841500000000   0.5604158500000000  0.1499500300000000  0.8599169400000000   0.1499500300000000  0.8599169400000000  0.5604158500000000   0.5604158500000000  0.8500499699999999  0.1400830600000000   0.4395841500000000  0.1499500300000000  0.1400830600000000   0.1499500300000000  0.1400830600000000  0.4395841500000000   0.0604158500000000  0.6400830600000000  0.3500499700000000   0.9395841500000000  0.3599169400000000  0.3500499700000000   0.1400830600000000  0.4395841500000000  0.1499500300000000   0.3599169400000000  0.6499500300000001  0.0604158500000000   0.3599169400000000  0.3500499700000000  0.9395841500000000   0.6499500300000001  0.0604158500000000  0.3599169400000000   0.1845036400000000  0.1845036400000000  0.1845036400000000   0.6845036400000000  0.6845036400000000  0.6845036400000000   0.3154963600000000  0.6845036400000000  0.3154963600000000   0.3154963600000000  0.3154963600000000  0.6845036400000000   0.6845036400000000  0.3154963600000000  0.3154963600000000   0.8154963600000000  0.8154963600000000  0.1845036400000000   0.8154963600000000  0.1845036400000000  0.8154963600000000   0.1845036400000000  0.8154963600000000  0.8154963600000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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