# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab8579ae-d9d8-46e0-9d32-ceed29a56c17/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 Na3AlF6 / R-3 (148) / materials id 676512](https://mdr.nims.go.jp/datasets/5d4f6bb8-716f-44a0-9bda-0da60fc98da5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Al F   1.0     5.5731437599999998    0.0000000400000000    0.0000000000000000    -2.7865719100000002    4.8264840600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4522058999999992 Na Al F   9   3  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2694905300000000   0.6666666700000000  0.3333333300000000  0.0638428000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.6028238600000000   0.3333333300000000  0.6666666700000000  0.3971761400000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.9361572000000000   0.0000000000000000  0.0000000000000000  0.7305094700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0494619500000000  0.6246343800000000  0.2455330300000000   0.2913010500000000  0.9085057599999999  0.0878003000000000   0.0914942400000000  0.3827952900000000  0.0878003000000000   0.5751724300000001  0.9505380500000000  0.2455330300000000   0.3753656200000000  0.4248275700000000  0.2455330300000000   0.6172047100000000  0.7086989500000000  0.0878003000000000   0.7161286200000000  0.9579677200000000  0.5788663600000000   0.9579677200000000  0.2418391000000000  0.4211336400000000   0.7581609000000000  0.7161286200000000  0.4211336400000000   0.2418391000000000  0.2838713800000000  0.5788663600000000   0.0420322800000000  0.7581609000000000  0.5788663600000000   0.2838713800000000  0.0420322800000000  0.4211336400000000   0.3827952900000000  0.2913010500000000  0.9121996999999999   0.6246343800000000  0.5751724300000001  0.7544669700000000   0.4248275700000000  0.0494619500000000  0.7544669700000000   0.9085057599999999  0.6172047100000000  0.9121996999999999   0.7086989500000000  0.0914942400000000  0.9121996999999999   0.9505380500000000  0.3753656200000000  0.7544669700000000vasp-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     4     4     1 0.000 0.000 0.000