# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb74ce6c-f7ea-47fc-895f-3f3a91d525f6/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 NaAl11O17 / P6_3/mmc (194) / materials id 867577](https://mdr.nims.go.jp/datasets/72dd704f-cdc7-4e38-abf5-08cb53583ed2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  22</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  34</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 O   1.0     5.6168099299999996    0.0000000000000000    0.0000000000000000    -2.8084049599999998    4.8643000799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.6017080899999989 Na Al O   2  22  34Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.1681333600000000  0.3362667300000000  0.1062975000000000   0.1681333600000000  0.3362667300000000  0.3937025000000000   0.3333333300000000  0.6666666700000000  0.8252751600000000   0.3333333300000000  0.6666666700000000  0.9736543000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6747248400000000   0.3333333300000000  0.6666666700000000  0.5263457000000000   0.1681333600000000  0.8318666400000000  0.3937025000000000   0.1681333600000000  0.8318666400000000  0.1062975000000000   0.3362667300000000  0.1681333600000000  0.8937025000000000   0.3362667300000000  0.1681333600000000  0.6062974999999999   0.6637332700000000  0.8318666400000000  0.3937025000000000   0.6637332700000000  0.8318666400000000  0.1062975000000000   0.8318666400000000  0.1681333600000000  0.8937025000000000   0.8318666400000000  0.1681333600000000  0.6062974999999999   0.6666666700000000  0.3333333300000000  0.3252751600000000   0.6666666700000000  0.3333333300000000  0.1747248400000000   0.6666666700000000  0.3333333300000000  0.4736543000000000   0.6666666700000000  0.3333333300000000  0.0263457000000000   0.8318666400000000  0.6637332700000000  0.8937025000000000   0.8318666400000000  0.6637332700000000  0.6062974999999999   0.0028863300000000  0.5014431600000000  0.1440964700000000   0.9971136700000000  0.4985568400000000  0.6440964700000000   0.9971136700000000  0.4985568400000000  0.8559035300000000   0.1555513600000000  0.3111027300000000  0.9498456300000000   0.0028863300000000  0.5014431600000000  0.3559035300000000   0.1555513600000000  0.3111027300000000  0.5501543700000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.1555513600000000  0.8444486400000000  0.5501543700000000   0.0000000000000000  0.0000000000000000  0.1438106000000000   0.0000000000000000  0.0000000000000000  0.8561894000000000   0.0000000000000000  0.0000000000000000  0.6438106000000000   0.0000000000000000  0.0000000000000000  0.3561894000000000   0.3333333300000000  0.6666666700000000  0.0541597100000000   0.3333333300000000  0.6666666700000000  0.4458402900000000   0.1555513600000000  0.8444486400000000  0.9498456300000000   0.3111027300000000  0.1555513600000000  0.4498456300000000   0.3111027300000000  0.1555513600000000  0.0501543700000000   0.4985568400000000  0.9971136700000000  0.1440964700000000   0.5014431600000000  0.0028863300000000  0.6440964700000000   0.5014431600000000  0.0028863300000000  0.8559035300000000   0.4985568400000000  0.9971136700000000  0.3559035300000000   0.6888972700000000  0.8444486400000000  0.9498456300000000   0.6888972700000000  0.8444486400000000  0.5501543700000000   0.6666666700000000  0.3333333300000000  0.5541597100000000   0.4985568400000000  0.5014431600000000  0.3559035300000000   0.5014431600000000  0.4985568400000000  0.6440964700000000   0.5014431600000000  0.4985568400000000  0.8559035300000000   0.4985568400000000  0.5014431600000000  0.1440964700000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.9458402900000000   0.8444486400000000  0.1555513600000000  0.4498456300000000   0.8444486400000000  0.1555513600000000  0.0501543700000000   0.8444486400000000  0.6888972700000000  0.0501543700000000   0.8444486400000000  0.6888972700000000  0.4498456300000000vasp-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