# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d03ff339-426f-4da4-851f-50baad9a9d8d/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 HfNCl / R-3m (166) / materials id 541911](https://mdr.nims.go.jp/datasets/7ad9f0a3-094d-4710-9eda-236651ccbe34)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     7     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Hf Cl N   1.0     3.5499898100000000    0.0000000000000000    0.0000000000000000    -1.7749949100000000    3.0743813599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.8238847999999983 Hf Cl N   6   6   6Direct   0.6666666700000000  0.3333333300000000  0.2114922900000000   0.0000000000000000  0.0000000000000000  0.1218410500000000   0.3333333300000000  0.6666666700000000  0.5448256200000000   0.6666666700000000  0.3333333300000000  0.4551743800000000   0.0000000000000000  0.0000000000000000  0.8781589500000000   0.3333333300000000  0.6666666700000000  0.7885077100000000   0.3333333300000000  0.6666666700000000  0.2734171100000000   0.3333333300000000  0.6666666700000000  0.0599162300000000   0.0000000000000000  0.0000000000000000  0.6067504400000000   0.0000000000000000  0.0000000000000000  0.3932495600000000   0.6666666700000000  0.3333333300000000  0.9400837700000000   0.6666666700000000  0.3333333300000000  0.7265828900000000   0.6666666700000000  0.3333333300000000  0.1371481800000000   0.0000000000000000  0.0000000000000000  0.1961851500000000   0.3333333300000000  0.6666666700000000  0.4704815200000000   0.6666666700000000  0.3333333300000000  0.5295184800000000   0.0000000000000000  0.0000000000000000  0.8038148500000000   0.3333333300000000  0.6666666700000000  0.8628518199999999vasp-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