# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5285d719-122a-4780-aa31-2e2af789ce5a/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 Cs2NaAlF6 / R-3m (166) / materials id 6528](https://mdr.nims.go.jp/datasets/6ccb2560-fcc6-449e-a055-ffd043552b37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</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>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 F Na Al Cs   1.0     6.1391399099999999    0.0000000000000000    0.0000000000000000    -3.0695699500000000    5.3166511099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.8062828800000013 F Na Al Cs  36   6   6  12Direct   0.4752706500000000  0.5247293500000000  0.2017815900000000   0.6172079699999999  0.8086039800000000  0.1315517500000000   0.1913960200000000  0.3827920300000000  0.1315517500000000   0.4752706500000000  0.9505413000000000  0.2017815900000000   0.8616408200000000  0.1383591800000000  0.0364872500000000   0.2767183700000000  0.1383591800000000  0.0364872500000000   0.8616408200000000  0.7232816300000000  0.0364872500000000   0.0494587000000000  0.5247293500000000  0.2017815900000000   0.8050258500000000  0.1949741500000000  0.2968460900000000   0.3899483000000000  0.1949741500000000  0.2968460900000000   0.8050258500000000  0.6100517000000000  0.2968460900000000   0.1913960200000000  0.8086039800000000  0.1315517500000000   0.1419373200000000  0.8580626800000000  0.5351149200000000   0.2838746300000000  0.1419373200000000  0.4648850800000000   0.8580626800000000  0.7161253700000000  0.4648850800000000   0.1419373200000000  0.2838746300000000  0.5351149200000000   0.5283074800000001  0.4716925200000000  0.3698205800000000   0.9433850300000000  0.4716925200000000  0.3698205800000000   0.5283074800000001  0.0566149700000000  0.3698205800000000   0.7161253700000000  0.8580626800000000  0.5351149200000000   0.4716925200000000  0.5283074800000001  0.6301794199999999   0.0566149700000000  0.5283074800000001  0.6301794199999999   0.4716925200000000  0.9433850300000000  0.6301794199999999   0.8580626800000000  0.1419373200000000  0.4648850800000000   0.8086039800000000  0.1913960200000000  0.8684482500000000   0.9505413000000000  0.4752706500000000  0.7982184100000000   0.5247293500000000  0.0494587000000000  0.7982184100000000   0.8086039800000000  0.6172079699999999  0.8684482500000000   0.1949741500000000  0.8050258500000000  0.7031539099999999   0.6100517000000000  0.8050258500000000  0.7031539099999999   0.1949741500000000  0.3899483000000000  0.7031539099999999   0.3827920300000000  0.1913960200000000  0.8684482500000000   0.1383591800000000  0.8616408200000000  0.9635127500000000   0.7232816300000000  0.8616408200000000  0.9635127500000000   0.1383591800000000  0.2767183700000000  0.9635127500000000   0.5247293500000000  0.4752706500000000  0.7982184100000000   0.0000000000000000  0.0000000000000000  0.0979216000000000   0.6666666700000000  0.3333333300000000  0.2354117300000000   0.6666666700000000  0.3333333300000000  0.4312549400000000   0.3333333300000000  0.6666666700000000  0.5687450600000000   0.3333333300000000  0.6666666700000000  0.7645882700000000   0.0000000000000000  0.0000000000000000  0.9020783999999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.1139893300000000   0.0000000000000000  0.0000000000000000  0.2193440000000000   0.3333333300000000  0.6666666700000000  0.0387746600000000   0.3333333300000000  0.6666666700000000  0.2945586700000000   0.3333333300000000  0.6666666700000000  0.4473226600000000   0.6666666700000000  0.3333333300000000  0.5526773400000000   0.0000000000000000  0.0000000000000000  0.3721080000000000   0.0000000000000000  0.0000000000000000  0.6278920000000000   0.0000000000000000  0.0000000000000000  0.7806560000000000   0.3333333300000000  0.6666666700000000  0.8860106700000000   0.6666666700000000  0.3333333300000000  0.7054413300000000   0.6666666700000000  0.3333333300000000  0.9612253400000000vasp-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