# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4ee6eb3-a187-4a78-ab7f-597ad979942d/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 AlF3 / P4/nmm (129) / materials id 1323](https://mdr.nims.go.jp/datasets/8c35a02d-5eb4-4bb6-ba41-6eefbda8e21d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</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 F Al   1.0    10.2341958099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2341958099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2142931800000003 F Al  48  16Direct   0.0000000000000000  0.0000000000000000  0.7559855900000000   0.5000000000000000  0.5000000000000000  0.7559855900000000   0.5000000000000000  0.5000000000000000  0.2440144100000000   0.0000000000000000  0.0000000000000000  0.2440144100000000   0.3765716500000000  0.6234283500000000  0.5000000000000000   0.8765716500000000  0.8765716500000000  0.5000000000000000   0.1234283500000000  0.1234283500000000  0.5000000000000000   0.6234283500000000  0.3765716500000000  0.5000000000000000   0.1234283500000000  0.8765716500000000  0.5000000000000000   0.6234283500000000  0.6234283500000000  0.5000000000000000   0.3765716500000000  0.3765716500000000  0.5000000000000000   0.8765716500000000  0.1234283500000000  0.5000000000000000   0.6736930100000000  0.0000000000000000  0.5881833800000000   0.3263069900000000  0.0000000000000000  0.5881833800000000   0.5000000000000000  0.8263069900000000  0.5881833800000000   0.0000000000000000  0.6736930100000000  0.4118166200000000   0.5000000000000000  0.1736930100000000  0.5881833800000000   0.1287453300000000  0.3712546700000000  0.9098494200000000   0.8712546700000000  0.6287453300000000  0.9098494200000000   0.1287453300000000  0.6287453300000000  0.9098494200000000   0.3712546700000000  0.1287453300000000  0.0901505800000000   0.6287453300000000  0.8712546700000000  0.0901505800000000   0.3712546700000000  0.8712546700000000  0.0901505800000000   0.6287453300000000  0.1287453300000000  0.0901505800000000   0.8722357600000000  0.1981472800000000  0.1631587100000000   0.3018527200000000  0.3722357600000000  0.1631587100000000   0.6981472799999999  0.6277642400000000  0.1631587100000000   0.1277642400000000  0.8018527200000000  0.1631587100000000   0.3722357600000000  0.3018527200000000  0.8368412900000000   0.6277642400000000  0.6981472799999999  0.8368412900000000   0.1981472800000000  0.8722357600000000  0.8368412900000000   0.8018527200000000  0.1277642400000000  0.8368412900000000   0.6277642400000000  0.3018527200000000  0.8368412900000000   0.1981472800000000  0.1277642400000000  0.8368412900000000   0.8018527200000000  0.8722357600000000  0.8368412900000000   0.3722357600000000  0.6981472799999999  0.8368412900000000   0.1277642400000000  0.1981472800000000  0.1631587100000000   0.8722357600000000  0.8018527200000000  0.1631587100000000   0.3018527200000000  0.6277642400000000  0.1631587100000000   0.6981472799999999  0.3722357600000000  0.1631587100000000   0.0000000000000000  0.5000000000000000  0.1595456100000000   0.5000000000000000  0.0000000000000000  0.8404543900000000   0.0000000000000000  0.5000000000000000  0.6628137300000000   0.5000000000000000  0.0000000000000000  0.3371862700000000   0.0000000000000000  0.3263069900000000  0.4118166200000000   0.1736930100000000  0.5000000000000000  0.4118166200000000   0.8263069900000000  0.5000000000000000  0.4118166200000000   0.8712546700000000  0.3712546700000000  0.9098494200000000   0.8365105400000000  0.0000000000000000  0.6715160600000001   0.1634894600000000  0.0000000000000000  0.6715160600000001   0.5000000000000000  0.6634894600000000  0.6715160600000001   0.5000000000000000  0.3365105400000000  0.6715160600000001   0.0000000000000000  0.8365105400000000  0.3284839400000000   0.6634894600000000  0.5000000000000000  0.3284839400000000   0.3365105400000000  0.5000000000000000  0.3284839400000000   0.0000000000000000  0.1634894600000000  0.3284839400000000   0.5000000000000000  0.0000000000000000  0.5870656200000000   0.0000000000000000  0.5000000000000000  0.4129343800000000   0.5000000000000000  0.0000000000000000  0.0898331200000000   0.0000000000000000  0.5000000000000000  0.9101668800000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000vasp-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     2     2     3 0.000 0.000 0.000