# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c58a7f2-4e09-4e21-b0b8-990810ae394d/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 K2NaAl3F12 / P2_1/m (11) / materials id 560176](https://mdr.nims.go.jp/datasets/2e7e81cd-e159-4256-bfc5-63c2b2c1480e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  96</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/POSCAR-unitcell K Na Al F   1.0     6.9679246700000004    0.0000000000000000    0.0016481400000000     0.0000000000000000    7.0011831899999999    0.0000000000000000    -0.0270905400000000    0.0000000000000000    9.6820857100000008 K Na Al F   4   2   6  24Direct   0.4597914700000000  0.7500000000000000  0.3575008800000000   0.0161043900000000  0.7500000000000000  0.1037694600000000   0.5402085300000000  0.2500000000000000  0.6424991200000000   0.9838956100000000  0.2500000000000000  0.8962305400000000   0.2074137000000000  0.2500000000000000  0.2405632100000000   0.7925863000000000  0.7500000000000000  0.7594367900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.3098056000000000  0.7500000000000000  0.7177373600000000   0.6901944000000000  0.2500000000000000  0.2822626400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2151037200000000  0.5619016600000000  0.6030812500000000   0.1307095000000000  0.9590985300000000  0.3463738100000000   0.7392180600000000  0.5458863100000000  0.9500929800000000   0.8692905000000000  0.0409014700000000  0.6536261900000000   0.7848962800000000  0.0619016600000000  0.3969187500000000   0.4702591500000000  0.7500000000000000  0.0581555800000000   0.4194904300000000  0.5592338800000001  0.8246456600000001   0.9200163700000000  0.7500000000000000  0.5031400499999998   0.2607819400000000  0.0458863100000000  0.0499070200000000   0.5239323100000000  0.7500000000000000  0.6205527800000000   0.7392180600000000  0.9541136900000000  0.9500929800000000   0.5805095700000000  0.4407661200000000  0.1753543400000000   0.5805095700000000  0.0592338800000000  0.1753543400000000   0.5297408500000000  0.2500000000000000  0.9418444200000000   0.2151037200000000  0.9380983400000000  0.6030812500000000   0.1049990100000000  0.7500000000000000  0.8213557300000001   0.8950009900000000  0.2500000000000000  0.1786442700000000   0.1307095000000000  0.5409014700000000  0.3463738100000000   0.4760676900000000  0.2500000000000000  0.3794472200000000   0.8692905000000000  0.4590985300000000  0.6536261900000000   0.7848962800000000  0.4380983400000000  0.3969187500000000   0.4194904300000000  0.9407661200000000  0.8246456600000001   0.0799836300000000  0.2500000000000000  0.4968599500000000   0.2607819400000000  0.4541136900000000  0.0499070200000000vasp-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     3     3     2 0.000 0.000 0.000