# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60537192-f408-4897-ba0a-ea23c86048b0/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 ZrNCl / R-3m (166) / materials id 542791](https://mdr.nims.go.jp/datasets/9e32f9bf-08dd-49ef-9378-b717f1d6260d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Zr N Cl   1.0     3.5917430900000000    0.0000000000000000    0.0000000000000000    -1.7958715500000000    3.1105407700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.7510060299999992 Zr N Cl   6   6   6Direct   0.0000000000000000  0.0000000000000000  0.1213759700000000   0.6666666700000000  0.3333333300000000  0.2119573700000000   0.6666666700000000  0.3333333300000000  0.4547093000000000   0.3333333300000000  0.6666666700000000  0.5452907000000000   0.3333333300000000  0.6666666700000000  0.7880426300000000   0.0000000000000000  0.0000000000000000  0.8786240300000000   0.0000000000000000  0.0000000000000000  0.1963806600000000   0.6666666700000000  0.3333333300000000  0.1369526700000000   0.6666666700000000  0.3333333300000000  0.5297139900000001   0.3333333300000000  0.6666666700000000  0.4702860100000000   0.3333333300000000  0.6666666700000000  0.8630473300000000   0.0000000000000000  0.0000000000000000  0.8036193400000000   0.3333333300000000  0.6666666700000000  0.0593077900000000   0.3333333300000000  0.6666666700000000  0.2740255500000000   0.0000000000000000  0.0000000000000000  0.3926411200000000   0.0000000000000000  0.0000000000000000  0.6073588800000000   0.6666666700000000  0.3333333300000000  0.7259744500000000   0.6666666700000000  0.3333333300000000  0.9406922100000000vasp-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     6     6     1 0.000 0.000 0.000