# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d665952-04b6-422d-92a9-7ceb06579363/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 KTlF4 / P3_1 (144) / materials id 27209](https://mdr.nims.go.jp/datasets/15e6dcc9-b476-4329-9a45-9e7dcfe36110)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 K Tl   1.0     8.0958880499999992    0.0000003200000000    0.0000000000000000    -4.0479443200000000    7.0112445599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2449172100000006 F K Tl  24   6   6Direct   0.9374641400000000  0.0573371200000000  0.6933645399999999   0.1198729900000000  0.0625358600000000  0.3600312000000000   0.9426628800000000  0.8801270100000000  0.0266978700000000   0.2037942400000000  0.0249113800000000  0.8408235100000000   0.8211171400000000  0.7962057600000000  0.5074901800000000   0.9750886200000000  0.1788828600000000  0.1741568400000000   0.7991944200000000  0.5086777900000000  0.0990849100000000   0.7094833899999999  0.2008055800000000  0.7657515800000000   0.4913222100000000  0.2905166100000000  0.4324182400000000   0.2780233900000000  0.4743844100000000  0.6356938999999999   0.1963610300000000  0.7219766100000000  0.3023605700000000   0.5256155900000000  0.8036389700000000  0.9690272400000000   0.6780064700000000  0.7416223500000000  0.2438475200000000   0.2583776500000000  0.9363841100000000  0.5771808500000000   0.0636158900000000  0.3219935300000000  0.9105141800000001   0.6549020200000000  0.1294363400000000  0.2730035700000000   0.8705636600000000  0.5254656799999999  0.6063369000000001   0.4745343200000000  0.3450979800000000  0.9396702300000001   0.9442833700000000  0.2730230900000000  0.4736086700000000   0.7269769100000000  0.6712602999999999  0.8069420100000000   0.3287397000000000  0.0557166300000000  0.1402753400000000   0.5360649399999999  0.8812930000000000  0.4563684800000000   0.1187070000000000  0.6547719300000000  0.7897018099999999   0.3452280700000000  0.4639350600000000  0.1230351400000000   0.6860190300000000  0.1673831900000000  0.0203887300000000   0.8326168100000000  0.5186358400000000  0.3537220700000000   0.4813641600000000  0.3139809700000000  0.6870554000000000   0.5142061800000000  0.8324361700000000  0.7092374100000001   0.1675638300000000  0.6817700200000000  0.0425707500000000   0.3182299800000000  0.4857938200000000  0.3759040800000000   0.6434377300000000  0.6361487100000001  0.0299758800000000   0.3638512900000000  0.0072890000000000  0.3633092100000000   0.9927110000000000  0.3565622700000000  0.6966425400000000   0.8259161100000000  0.0057633300000000  0.3602695000000000   0.9942366700000000  0.8201527800000000  0.6936028400000001   0.1798472200000000  0.1740838900000000  0.0269361700000000vasp-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