# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e52d0346-4d94-434a-b597-15649cdacca5/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 NaZr2ZnF11 / C2/m (12) / materials id 15141](https://mdr.nims.go.jp/datasets/18959231-486d-4167-9717-7cfb7a9af99e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 F Na Zn Zr   1.0     9.1154621700000007    0.0000000000000000    0.0042254800000000     0.0000000000000000    6.7240594299999996    0.0000000000000000    -3.4194663099999998    0.0000000000000000    6.9632057600000001 F Na Zn Zr  22   2   2   4Direct   0.9828705599999999  0.7950323000000000  0.6872054300000000   0.0171294400000000  0.7950323000000000  0.3127945700000000   0.0171294400000000  0.2049677000000000  0.3127945700000000   0.9828705599999999  0.2049677000000000  0.6872054300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3285306200000000  0.0000000000000000   0.0000000000000000  0.6714693800000000  0.0000000000000000   0.2540589400000000  0.5000000000000000  0.3501103100000000   0.7459410600000000  0.5000000000000000  0.6498896900000000   0.2313031700000000  0.5000000000000000  0.8905971800000000   0.7686968300000000  0.5000000000000000  0.1094028200000000   0.4828705600000000  0.2950323000000000  0.6872054300000000   0.5171294400000002  0.2950323000000000  0.3127945700000000   0.5171294400000002  0.7049677000000000  0.3127945700000000   0.4828705600000000  0.7049677000000000  0.6872054300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8285306200000000  0.0000000000000000   0.5000000000000000  0.1714693800000000  0.0000000000000000   0.7540589400000000  0.0000000000000000  0.3501103100000000   0.2459410600000000  0.0000000000000000  0.6498896900000000   0.7313031700000000  0.0000000000000000  0.8905971800000000   0.2686968300000000  0.0000000000000000  0.1094028200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9929342000000000  0.5000000000000000  0.7635004800000000   0.0070658000000000  0.5000000000000000  0.2364995200000000   0.4929342000000000  0.0000000000000000  0.7635004800000000   0.5070658000000000  0.0000000000000000  0.2364995200000000vasp-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     3     3 0.000 0.000 0.000