# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6296c57e-39fb-410c-b479-6556fa4221b1/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 TaPbF7 / P2_1/m (11) / materials id 557163](https://mdr.nims.go.jp/datasets/21ccb36c-910d-4553-8ee4-ce50eee077bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c> 112</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 Pb F   1.0     4.9086502200000002    0.0000000000000000    0.0010540400000000     0.0000000000000000    7.2990860000000000    0.0000000000000000    -0.4733547800000000    0.0000000000000000    6.7572410200000004 Ta Pb F   2   2  14Direct   0.4655442300000000  0.2500000000000000  0.7825029800000000   0.5344557700000000  0.7500000000000000  0.2174970200000000   0.9842024100000000  0.7500000000000000  0.6805187200000000   0.0157975900000000  0.2500000000000000  0.3194812800000000   0.3545738500000000  0.7500000000000000  0.9478784600000000   0.3259763500000000  0.5280789699999999  0.2126677200000000   0.6740236500000000  0.0280789700000000  0.7873322800000000   0.1955660500000000  0.4227253700000000  0.6397027000000000   0.5921151499999999  0.2500000000000000  0.5086383300000000   0.4078848500000000  0.7500000000000000  0.4913616700000000   0.6454261500000000  0.2500000000000000  0.0521215400000000   0.1955660500000000  0.0772746300000000  0.6397027000000000   0.8044339500000000  0.5772746300000000  0.3602973000000000   0.8335553600000000  0.7500000000000000  0.0486768200000000   0.8044339500000000  0.9227253700000000  0.3602973000000000   0.6740236500000000  0.4719210300000000  0.7873322800000000   0.1664446400000000  0.2500000000000000  0.9513231800000000   0.3259763500000000  0.9719210300000000  0.2126677200000000vasp-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     4     3     3 0.000 0.000 0.000