# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49a7a499-9c1a-425c-ae1e-b30489398bf3/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/mbm (127) / materials id 555026](https://mdr.nims.go.jp/datasets/65695a97-6d52-4335-a2cb-4ae9a4fd4964)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  30</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  90</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 Al F   1.0    11.5264101900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5264101900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.6090924800000002 Al F  10  30Direct   0.7080093500000000  0.4239768400000000  0.0000000000000000   0.5760231600000000  0.7080093500000000  0.0000000000000000   0.9239768400000000  0.2080093500000000  0.0000000000000000   0.4239768400000000  0.2919906500000000  0.0000000000000000   0.0760231600000000  0.7919906500000000  0.0000000000000000   0.7919906500000000  0.9239768400000000  0.0000000000000000   0.2080093500000000  0.0760231600000000  0.0000000000000000   0.2919906500000000  0.5760231600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3444664000000000  0.0000126200000000  0.0000000000000000   0.5670432999999999  0.3586879700000000  0.0000000000000000   0.7916963100000000  0.9225648000000000  0.5000000000000000   0.2155755700000000  0.7155755699999999  0.0000000000000000   0.4225648000000000  0.2916963100000000  0.5000000000000000   0.8586879700000000  0.0670433000000000  0.0000000000000000   0.3586879700000000  0.4329567000000000  0.0000000000000000   0.7844244300000001  0.2844244300000000  0.0000000000000000   0.7155755699999999  0.7844244300000001  0.0000000000000000   0.5000126200000000  0.8444664000000000  0.0000000000000000   0.5774352000000000  0.7083036899999999  0.5000000000000000   0.2083036900000000  0.0774352000000000  0.5000000000000000   0.6413120299999999  0.5670432999999999  0.0000000000000000   0.4999873800000000  0.1555336000000000  0.0000000000000000   0.4329567000000000  0.6413120299999999  0.0000000000000000   0.8444664000000000  0.4999873800000000  0.0000000000000000   0.2916963100000000  0.5774352000000000  0.5000000000000000   0.0670433000000000  0.1413120300000000  0.0000000000000000   0.1413120300000000  0.9329567000000000  0.0000000000000000   0.7083036899999999  0.4225648000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000126200000000  0.6555336000000000  0.0000000000000000   0.1555336000000000  0.5000126200000000  0.0000000000000000   0.0774352000000000  0.7916963100000000  0.5000000000000000   0.9329567000000000  0.8586879700000000  0.0000000000000000   0.9999873800000000  0.3444664000000000  0.0000000000000000   0.9225648000000000  0.2083036900000000  0.5000000000000000   0.6555336000000000  0.9999873800000000  0.0000000000000000   0.2844244300000000  0.2155755700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     5 0.000 0.000 0.000