# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4632cd13-3778-4de8-8144-47fb6f54d88c/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 BaTaF7 / Pa-3 (205) / materials id 559835](https://mdr.nims.go.jp/datasets/bf184057-654f-492b-9d13-584c5b7d07f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  56</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 Ba Ta F   1.0     9.9076730200000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9076730200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9076730200000007 Ba Ta F   8   8  56Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7236111800000000  0.7236111800000000  0.7236111800000000   0.7763888200000000  0.2763888200000000  0.2236111800000000   0.2236111800000000  0.7236111800000000  0.7763888200000000   0.2763888200000000  0.2236111800000000  0.7763888200000000   0.7763888200000000  0.2236111800000000  0.7236111800000000   0.2763888200000000  0.2763888200000000  0.2763888200000000   0.7236111800000000  0.7763888200000000  0.2236111800000000   0.2236111800000000  0.7763888200000000  0.2763888200000000   0.6004916700000000  0.8652154500000000  0.7764137000000000   0.4461299600000000  0.3833891800000000  0.2431617400000000   0.7431617400000000  0.0538700400000000  0.6166108200000000   0.2235863000000000  0.3995083300000000  0.1347845500000000   0.1635994000000000  0.3364006000000000  0.6635994000000001   0.3833891800000000  0.2568382600000000  0.9461299600000000   0.8833891800000000  0.2431617400000000  0.0538700400000000   0.1166108200000000  0.7431617400000000  0.4461299600000000   0.7235863000000000  0.3995083300000000  0.3652154500000000   0.1166108200000000  0.7568382600000000  0.9461299600000000   0.5538700400000001  0.6166108200000000  0.7568382600000000   0.8652154500000000  0.7764137000000000  0.6004916700000000   0.3995083300000000  0.3652154500000000  0.7235863000000000   0.6347845500000000  0.2235863000000000  0.1004916700000000   0.8652154500000000  0.7235863000000000  0.1004916700000000   0.8364005999999999  0.8364005999999999  0.8364005999999999   0.7568382600000000  0.9461299600000000  0.1166108200000000   0.3364006000000000  0.6635994000000001  0.1635994000000000   0.6166108200000000  0.7431617400000000  0.0538700400000000   0.2431617400000000  0.0538700400000000  0.8833891800000000   0.7764137000000000  0.8995083300000000  0.3652154500000000   0.2568382600000000  0.5538700400000001  0.8833891800000000   0.1004916700000000  0.8652154500000000  0.7235863000000000   0.2431617400000000  0.4461299600000000  0.3833891800000000   0.2568382600000000  0.9461299600000000  0.3833891800000000   0.2235863000000000  0.1004916700000000  0.6347845500000000   0.9461299600000000  0.1166108200000000  0.7568382600000000   0.6004916700000000  0.6347845500000000  0.2764137000000000   0.6635994000000001  0.3364006000000000  0.8364005999999999   0.3652154500000000  0.7764137000000000  0.8995083300000000   0.7235863000000000  0.1004916700000000  0.8652154500000000   0.6635994000000001  0.1635994000000000  0.3364006000000000   0.8833891800000000  0.2568382600000000  0.5538700400000001   0.3833891800000000  0.2431617400000000  0.4461299600000000   0.7431617400000000  0.4461299600000000  0.1166108200000000   0.1004916700000000  0.6347845500000000  0.2235863000000000   0.3995083300000000  0.1347845500000000  0.2235863000000000   0.1347845500000000  0.2764137000000000  0.8995083300000000   0.0538700400000000  0.6166108200000000  0.7431617400000000   0.2764137000000000  0.8995083300000000  0.1347845500000000   0.3364006000000000  0.8364005999999999  0.6635994000000001   0.1347845500000000  0.2235863000000000  0.3995083300000000   0.8995083300000000  0.3652154500000000  0.7764137000000000   0.1635994000000000  0.1635994000000000  0.1635994000000000   0.8995083300000000  0.1347845500000000  0.2764137000000000   0.5538700400000001  0.8833891800000000  0.2568382600000000   0.7764137000000000  0.6004916700000000  0.8652154500000000   0.9461299600000000  0.3833891800000000  0.2568382600000000   0.3652154500000000  0.7235863000000000  0.3995083300000000   0.0538700400000000  0.8833891800000000  0.2431617400000000   0.8364005999999999  0.6635994000000001  0.3364006000000000   0.7568382600000000  0.5538700400000001  0.6166108200000000   0.2764137000000000  0.6004916700000000  0.6347845500000000   0.4461299600000000  0.1166108200000000  0.7431617400000000   0.6166108200000000  0.7568382600000000  0.5538700400000001   0.6347845500000000  0.2764137000000000  0.6004916700000000vasp-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