# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6555df45-9017-40ed-b051-a47dea2062e3/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 K3TiO4F3 / Cmcm (63) / materials id 6305](https://mdr.nims.go.jp/datasets/8da6afb5-2eab-4d62-a8fc-932de8f4e9ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O F K Ti   1.0     9.4057845600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2703052300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8943823299999991 O F K Ti  16  12  12   4Direct   0.7900305400000001  0.2586589200000000  0.7500000000000000   0.2099694600000000  0.7413410800000000  0.2500000000000000   0.7900305400000001  0.7413410800000000  0.2500000000000000   0.2099694600000000  0.2586589200000000  0.7500000000000000   0.8552371400000001  0.4199568100000000  0.7500000000000000   0.1447628600000000  0.5800431900000000  0.2500000000000000   0.8552371400000001  0.5800431900000000  0.2500000000000000   0.1447628600000000  0.4199568100000000  0.7500000000000000   0.2900305400000000  0.7586589200000000  0.7500000000000000   0.7099694599999999  0.2413410800000000  0.2500000000000000   0.2900305400000000  0.2413410800000000  0.2500000000000000   0.7099694599999999  0.7586589200000000  0.7500000000000000   0.3552371400000000  0.9199568100000000  0.7500000000000000   0.6447628599999999  0.0800431900000000  0.2500000000000000   0.3552371400000000  0.0800431900000000  0.2500000000000000   0.6447628599999999  0.9199568100000000  0.7500000000000000   0.0000000000000000  0.0175213700000000  0.7500000000000000   0.0000000000000000  0.9824786300000000  0.2500000000000000   0.0000000000000000  0.2368252100000000  0.5324892600000000   0.0000000000000000  0.7631747900000000  0.0324892600000000   0.0000000000000000  0.2368252100000000  0.9675107400000000   0.0000000000000000  0.7631747900000000  0.4675107400000000   0.5000000000000000  0.5175213700000000  0.7500000000000000   0.5000000000000000  0.4824786300000000  0.2500000000000000   0.5000000000000000  0.7368252100000000  0.5324892600000000   0.5000000000000000  0.2631747900000000  0.0324892600000000   0.5000000000000000  0.7368252100000000  0.9675107400000000   0.5000000000000000  0.2631747900000000  0.4675107400000000   0.0000000000000000  0.6993054500000000  0.7500000000000000   0.0000000000000000  0.3006945500000000  0.2500000000000000   0.2981321500000000  0.5000000000000000  0.5000000000000000   0.7018678500000000  0.5000000000000000  0.0000000000000000   0.2981321500000000  0.5000000000000000  0.0000000000000000   0.7018678500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.1993054500000000  0.7500000000000000   0.5000000000000000  0.8006945500000000  0.2500000000000000   0.7981321500000000  0.0000000000000000  0.5000000000000000   0.2018678500000000  0.0000000000000000  0.0000000000000000   0.7981321500000000  0.0000000000000000  0.0000000000000000   0.2018678500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7427183200000000  0.2500000000000000   0.0000000000000000  0.2572816800000000  0.7500000000000000   0.5000000000000000  0.2427183200000000  0.2500000000000000   0.5000000000000000  0.7572816800000000  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     2 0.000 0.000 0.000