# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e3d079c-cb62-4df5-9e84-af3b1343c9ad/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 Ta3O7F / Cmmm (65) / materials id 753747](https://mdr.nims.go.jp/datasets/12ebdd80-1610-4794-a68e-1d5958397ffe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ta O F   1.0     6.4473083700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6924080000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8498442800000001 Ta O F   6  14   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3019657300000000  0.0000000000000000   0.0000000000000000  0.6980342700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.8019657300000000  0.0000000000000000   0.5000000000000000  0.1980342700000000  0.0000000000000000   0.6917191100000000  0.3537558400000000  0.0000000000000000   0.6917191100000000  0.6462441600000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3151247100000000  0.5000000000000000   0.0000000000000000  0.6848752900000000  0.5000000000000000   0.3082808900000000  0.6462441600000000  0.0000000000000000   0.3082808900000000  0.3537558400000000  0.0000000000000000   0.1917191100000000  0.8537558400000000  0.0000000000000000   0.1917191100000000  0.1462441600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8151247100000000  0.5000000000000000   0.5000000000000000  0.1848752900000000  0.5000000000000000   0.8082808900000000  0.1462441600000000  0.0000000000000000   0.8082808900000000  0.8537558400000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  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     3     2     5 0.000 0.000 0.000