# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3072d638-f8dd-4d9f-b8bd-82845be66531/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 3405](https://mdr.nims.go.jp/datasets/3f639609-9408-46c2-a132-72dc900bba5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  34</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>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   1.0     5.6129838100000002    0.0000000000000000    0.0000000000000000    -2.8064919000000002    4.8609865699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.6299864299999989 O Na Al  34   2  22Direct   0.1569279200000000  0.8430720800000000  0.0498506000000000   0.3138558300000000  0.1569279200000000  0.5498506000000001   0.8430720800000000  0.6861441699999999  0.5498506000000001   0.1569279200000000  0.3138558300000000  0.0498506000000000   0.6861441699999999  0.8430720800000000  0.0498506000000000   0.3138558300000000  0.1569279200000000  0.9501494000000000   0.8430720800000000  0.6861441699999999  0.9501494000000000   0.8430720800000000  0.1569279200000000  0.5498506000000001   0.8430720800000000  0.1569279200000000  0.9501494000000000   0.1569279200000000  0.8430720800000000  0.4501494000000000   0.6861441699999999  0.8430720800000000  0.4501494000000000   0.1569279200000000  0.3138558300000000  0.4501494000000000   0.6666666700000000  0.3333333300000000  0.0553448300000000   0.3333333300000000  0.6666666700000000  0.5553448300000000   0.3333333300000000  0.6666666700000000  0.9446551700000000   0.6666666700000000  0.3333333300000000  0.4446551700000000   0.0000000000000000  0.0000000000000000  0.1416134900000000   0.0000000000000000  0.0000000000000000  0.6416134900000000   0.0000000000000000  0.0000000000000000  0.8583865100000000   0.0000000000000000  0.0000000000000000  0.3583865100000000   0.5034072100000000  0.4965927900000000  0.1459111100000000   0.0068144200000000  0.5034072100000000  0.6459111100000000   0.4965927900000000  0.9931855800000000  0.6459111100000000   0.5034072100000000  0.0068144200000000  0.1459111100000000   0.9931855800000000  0.4965927900000000  0.1459111100000000   0.0068144200000000  0.5034072100000000  0.8540888900000000   0.4965927900000000  0.9931855800000000  0.8540888900000000   0.4965927900000000  0.5034072100000000  0.6459111100000000   0.4965927900000000  0.5034072100000000  0.8540888900000000   0.5034072100000000  0.4965927900000000  0.3540888900000000   0.9931855800000000  0.4965927900000000  0.3540888900000000   0.5034072100000000  0.0068144200000000  0.3540888900000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0249560800000000   0.6666666700000000  0.3333333300000000  0.5249560799999999   0.6666666700000000  0.3333333300000000  0.9750439200000000   0.3333333300000000  0.6666666700000000  0.4750439200000000   0.8326283100000000  0.1673716900000000  0.1066574200000000   0.6652566100000000  0.8326283100000000  0.6066574200000000   0.1673716900000000  0.3347433900000000  0.6066574200000000   0.8326283100000000  0.6652566100000000  0.1066574200000000   0.3347433900000000  0.1673716900000000  0.1066574200000000   0.6652566100000000  0.8326283100000000  0.8933425800000000   0.1673716900000000  0.3347433900000000  0.8933425800000000   0.1673716900000000  0.8326283100000000  0.6066574200000000   0.1673716900000000  0.8326283100000000  0.8933425800000000   0.8326283100000000  0.1673716900000000  0.3933425800000000   0.3347433900000000  0.1673716900000000  0.3933425800000000   0.8326283100000000  0.6652566100000000  0.3933425800000000   0.3333333300000000  0.6666666700000000  0.1753178200000000   0.6666666700000000  0.3333333300000000  0.6753178200000001   0.6666666700000000  0.3333333300000000  0.8246821799999999   0.3333333300000000  0.6666666700000000  0.3246821800000000vasp-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