# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c20f257-53fc-4d9e-afd5-816a675c0d33/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 K2ThF6 / C2/c (15) / materials id 675562](https://mdr.nims.go.jp/datasets/48c1c15d-8469-4b1e-9c2f-1404077c141e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  96</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 K Th F   1.0     7.3462870000000002    0.0000000000000000    0.0132142900000000     0.0000000000000000   12.6693694800000003    0.0000000000000000    -2.1869537399999999    0.0000000000000000    6.8455178900000000 K Th F   8   4  24Direct   0.0000000000000000  0.0891812600000000  0.7500000000000000   0.0000000000000000  0.7621506200000000  0.7500000000000000   0.0000000000000000  0.9108187400000000  0.2500000000000000   0.0000000000000000  0.2378493800000000  0.2500000000000000   0.5000000000000000  0.5891812599999999  0.7500000000000000   0.5000000000000000  0.2621506200000000  0.7500000000000000   0.5000000000000000  0.4108187400000000  0.2500000000000000   0.5000000000000000  0.7378493800000000  0.2500000000000000   0.0000000000000000  0.4182721500000000  0.7500000000000000   0.0000000000000000  0.5817278500000000  0.2500000000000000   0.5000000000000000  0.9182721500000000  0.7500000000000000   0.5000000000000000  0.0817278500000000  0.2500000000000000   0.6787148400000000  0.4291544100000000  0.6337967200000000   0.1117255100000000  0.2747023200000000  0.6337837100000000   0.3212851600000000  0.5708455900000000  0.3662032800000000   0.0914503500000000  0.4267426700000000  0.1051983000000000   0.9085496500000000  0.4267426700000000  0.3948017000000000   0.0914503500000000  0.5732573300000000  0.6051983000000001   0.1117255100000000  0.7252976799999999  0.1337837100000000   0.9085496500000000  0.5732573300000000  0.8948017000000000   0.8882744900000000  0.7252976799999999  0.3662162900000000   0.6787148400000000  0.5708455900000000  0.1337967200000000   0.3212851600000000  0.4291544100000000  0.8662032800000000   0.8882744900000000  0.2747023200000000  0.8662162900000000   0.1787148400000000  0.9291544100000000  0.6337967200000000   0.6117255100000000  0.7747023200000001  0.6337837100000000   0.8212851600000000  0.0708455900000000  0.3662032800000000   0.5914503500000000  0.9267426700000000  0.1051983000000000   0.4085496500000000  0.9267426700000000  0.3948017000000000   0.5914503500000000  0.0732573300000000  0.6051983000000001   0.6117255100000000  0.2252976800000000  0.1337837100000000   0.4085496500000000  0.0732573300000000  0.8948017000000000   0.3882744900000000  0.2252976800000000  0.3662162900000000   0.1787148400000000  0.0708455900000000  0.1337967200000000   0.8212851600000000  0.9291544100000000  0.8662032800000000   0.3882744900000000  0.7747023200000001  0.8662162900000000vasp-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     2     3 0.000 0.000 0.000