# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a28b6fd-f08a-4a61-8b2d-0b68365c6e09/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 CaTiF6 / Fm-3m (225) / materials id 27315](https://mdr.nims.go.jp/datasets/22e5760a-53a0-4313-bda3-a9fe2b4eeec9)

## 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>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</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 F Ca Ti   1.0     8.2205773200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2205773200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2205773200000003 F Ca Ti  24   4   4Direct   0.5000000000000000  0.0000000000000000  0.2721263300000000   0.5000000000000000  0.2721263300000000  0.0000000000000000   0.5000000000000000  0.2278736700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2278736700000000   0.2278736700000000  0.5000000000000000  0.5000000000000000   0.7721263300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7721263300000000   0.5000000000000000  0.7721263300000000  0.5000000000000000   0.5000000000000000  0.7278736699999999  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7278736699999999   0.2278736700000000  0.0000000000000000  0.0000000000000000   0.7721263300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7721263300000000   0.0000000000000000  0.2721263300000000  0.5000000000000000   0.0000000000000000  0.2278736700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7278736699999999   0.7278736699999999  0.5000000000000000  0.0000000000000000   0.2721263300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2721263300000000   0.0000000000000000  0.7721263300000000  0.0000000000000000   0.0000000000000000  0.7278736699999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2278736700000000   0.7278736699999999  0.0000000000000000  0.5000000000000000   0.2721263300000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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