# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8620cf70-3092-4b96-8d26-07560b8adfd1/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 Na2LiAlF6 / P2_1/c (14) / materials id 6604](https://mdr.nims.go.jp/datasets/42efc7c5-20de-4af5-934d-b0f5be49a779)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li F Na Al   1.0     5.2483083600000002    0.0000000000000000   -0.0002752500000000     0.0000000000000000    5.3509365100000004    0.0000000000000000    -5.2342313899999997    0.0000000000000000    7.4556500300000002 Li F Na Al   2  12   4   2Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6590346000000000  0.9789660300000000  0.2366986500000000   0.6590346000000000  0.5210339700000000  0.7366986500000000   0.3409654000000000  0.0210339700000000  0.7633013500000000   0.3409654000000000  0.4789660300000000  0.2633013500000000   0.8166106100000000  0.8048883800000000  0.0385610100000000   0.2666270600000000  0.7769448800000001  0.4579860700000000   0.1833893900000000  0.1951116200000000  0.9614389900000000   0.8166106100000000  0.6951116200000000  0.5385610100000000   0.1833893900000000  0.3048883800000000  0.4614389900000000   0.7333729400000000  0.2230551200000000  0.5420139300000000   0.2666270600000000  0.7230551199999999  0.9579860700000000   0.7333729400000000  0.2769448800000000  0.0420139300000000   0.2401294600000000  0.0434519600000000  0.2497722300000000   0.7598705400000000  0.9565480400000000  0.7502277700000000   0.2401294600000000  0.4565480400000000  0.7497722300000000   0.7598705400000000  0.5434519600000001  0.2502277700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     4     3 0.000 0.000 0.000