# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91c58bed-01c2-4a44-a63b-df9a37f42695/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 AlTl2F5 / Cmcm (63) / materials id 27758](https://mdr.nims.go.jp/datasets/ab4d103d-85bb-4740-98ab-ce94262668ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  80</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 Tl F   1.0     8.7607298900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7629859200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4488796900000001 Al Tl F   4   8  20Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7507015100000000  0.2533720200000000  0.2500000000000000   0.2492984900000000  0.7466279800000000  0.7500000000000000   0.2492984900000000  0.2533720200000000  0.2500000000000000   0.7507015100000000  0.7466279800000000  0.7500000000000000   0.2507015100000000  0.7533720200000000  0.2500000000000000   0.7492984899999999  0.2466279800000000  0.7500000000000000   0.7492984899999999  0.7533720200000000  0.2500000000000000   0.2507015100000000  0.2466279800000000  0.7500000000000000   0.0000000000000000  0.2056967000000000  0.5094105400000000   0.7059158400000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0085711000000000  0.2500000000000000   0.2940841600000000  0.5000000000000000  0.0000000000000000   0.2940841600000000  0.5000000000000000  0.5000000000000000   0.7059158400000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7943032999999999  0.4905894600000000   0.0000000000000000  0.2056967000000000  0.9905894600000000   0.0000000000000000  0.7943032999999999  0.0094105400000000   0.0000000000000000  0.9914288999999999  0.7500000000000000   0.5000000000000000  0.7056967000000001  0.5094105400000000   0.2059158400000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5085711000000002  0.2500000000000000   0.7940841600000000  0.0000000000000000  0.0000000000000000   0.7940841600000000  0.0000000000000000  0.5000000000000000   0.2059158400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2943033000000000  0.4905894600000000   0.5000000000000000  0.7056967000000001  0.9905894600000000   0.5000000000000000  0.2943033000000000  0.0094105400000000   0.5000000000000000  0.4914289000000000  0.7500000000000000vasp-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