# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9a97343-2375-40c4-af4b-5b67496118d6/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 K3TlF6 / Pn-3 (201) / materials id 27525](https://mdr.nims.go.jp/datasets/964cacd1-244b-469a-b0ce-53c3e40183be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</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     9.1719950600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1719950600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1719950600000004 F K Tl  24  12   4Direct   0.7089215500000000  0.9771487300000000  0.8048277000000000   0.8048277000000000  0.7089215500000000  0.9771487300000000   0.9771487300000000  0.8048277000000000  0.7089215500000000   0.0228512700000000  0.8048277000000000  0.2910784500000000   0.1951723000000000  0.2910784500000000  0.9771487300000000   0.1951723000000000  0.7089215500000000  0.0228512700000000   0.9771487300000000  0.1951723000000000  0.2910784500000000   0.8048277000000000  0.2910784500000000  0.0228512700000000   0.0228512700000000  0.1951723000000000  0.7089215500000000   0.2910784500000000  0.0228512700000000  0.8048277000000000   0.2910784500000000  0.9771487300000000  0.1951723000000000   0.7089215500000000  0.0228512700000000  0.1951723000000000   0.7910784500000000  0.5228512700000000  0.6951723000000001   0.6951723000000001  0.7910784500000000  0.5228512700000000   0.5228512700000000  0.6951723000000001  0.7910784500000000   0.4771487300000000  0.6951723000000001  0.2089215500000000   0.3048277000000000  0.2089215500000000  0.5228512700000000   0.3048277000000000  0.7910784500000000  0.4771487300000000   0.5228512700000000  0.3048277000000000  0.2089215500000000   0.6951723000000001  0.2089215500000000  0.4771487300000000   0.4771487300000000  0.3048277000000000  0.7910784500000000   0.2089215500000000  0.4771487300000000  0.6951723000000001   0.2089215500000000  0.5228512700000000  0.3048277000000000   0.7910784500000000  0.4771487300000000  0.3048277000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000vasp-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     2 0.000 0.000 0.000