# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78c2f7d1-39b8-4416-bf38-cc7a4159ac57/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 TlPF6 / R-3m (166) / materials id 675283](https://mdr.nims.go.jp/datasets/a2779433-5a05-455f-bc16-da448fc263f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tl P F   1.0     5.3517219300000001    0.0000000000000000    0.0000000000000000    -2.6758609600000001    4.6347271499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5056429399999995 Tl P F   3   3  18Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3792869800000000  0.1896434800000000  0.2684953100000000   0.8103565200000000  0.6207130199999999  0.2684953100000000   0.8103565200000000  0.1896434800000000  0.2684953100000000   0.8563101500000000  0.1436898500000000  0.0648380300000000   0.8563101500000000  0.7126203099999999  0.0648380300000000   0.2873796900000000  0.1436898500000000  0.0648380300000000   0.0459536500000000  0.5229768200000000  0.6018286400000000   0.4770231800000000  0.9540463500000000  0.6018286400000000   0.4770231800000000  0.5229768200000000  0.6018286400000000   0.5229768200000000  0.4770231800000000  0.3981713600000000   0.5229768200000000  0.0459536500000000  0.3981713600000000   0.9540463500000000  0.4770231800000000  0.3981713600000000   0.7126203099999999  0.8563101500000000  0.9351619700000000   0.1436898500000000  0.2873796900000000  0.9351619700000000   0.1436898500000000  0.8563101500000000  0.9351619700000000   0.1896434800000000  0.8103565200000000  0.7315046900000000   0.1896434800000000  0.3792869800000000  0.7315046900000000   0.6207130199999999  0.8103565200000000  0.7315046900000000vasp-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