# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/203d30b2-5d66-45f4-a654-a370b8cac905/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 HfF4 / C2/c (15) / materials id 31033](https://mdr.nims.go.jp/datasets/816377eb-cded-4bbb-89ae-b538348726a9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 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/POSCAR-unitcell F Hf   1.0    11.6772207800000007    0.0000000000000000   -0.0207863100000000     0.0000000000000000    9.8440639700000006    0.0000000000000000    -4.4817292399999999    0.0000000000000000    6.1738322400000003 F Hf  48  12Direct   0.2120167400000000  0.4705068500000000  0.6061828400000000   0.7879832600000000  0.4705068500000000  0.8938171600000000   0.7879832600000000  0.5294931500000000  0.3938171600000000   0.2120167400000000  0.5294931500000000  0.1061828400000000   0.8911595800000001  0.2923658600000000  0.4250685000000000   0.1088404200000000  0.2923658600000000  0.0749315000000000   0.0000000000000000  0.3932206600000000  0.2500000000000000   0.0000000000000000  0.6067793400000000  0.7500000000000000   0.1184399600000000  0.6206001000000000  0.2828132200000000   0.8815600400000000  0.6206001000000000  0.2171867800000000   0.8815600400000000  0.3793999000000000  0.7171867800000000   0.1184399600000000  0.3793999000000000  0.7828132200000000   0.1233530300000000  0.8467633500000000  0.1502747900000000   0.8766469700000000  0.8467633500000000  0.3497252100000000   0.8766469700000000  0.1532366500000000  0.8497252100000000   0.1233530300000000  0.1532366500000000  0.6502747900000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.3826537100000000  0.4460467000000000  0.0442585600000000   0.6173462900000000  0.4460467000000000  0.4557414400000000   0.6173462900000000  0.5539533000000000  0.9557414400000001   0.3826537100000000  0.5539533000000000  0.5442585599999998   0.8911595800000001  0.7076341400000000  0.9250685000000000   0.1088404200000000  0.7076341400000000  0.5749314999999999   0.7120167399999999  0.9705068500000000  0.6061828400000000   0.2879832600000000  0.9705068500000000  0.8938171600000000   0.2879832600000000  0.0294931500000000  0.3938171600000000   0.7120167399999999  0.0294931500000000  0.1061828400000000   0.3911595800000000  0.7923658600000000  0.4250685000000000   0.6088404199999999  0.7923658600000000  0.0749315000000000   0.5000000000000000  0.8932206600000000  0.2500000000000000   0.5000000000000000  0.1067793400000000  0.7500000000000000   0.6184399600000000  0.1206001000000000  0.2828132200000000   0.3815600400000000  0.1206001000000000  0.2171867800000000   0.3815600400000000  0.8793999000000000  0.7171867800000000   0.6184399600000000  0.8793999000000000  0.7828132200000000   0.6233530300000000  0.3467633500000000  0.1502747900000000   0.3766469700000000  0.3467633500000000  0.3497252100000000   0.3766469700000000  0.6532366500000000  0.8497252100000000   0.6233530300000000  0.6532366500000000  0.6502747900000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.8826537100000000  0.9460467000000000  0.0442585600000000   0.1173462900000000  0.9460467000000000  0.4557414400000000   0.1173462900000000  0.0539533000000000  0.9557414400000001   0.8826537100000000  0.0539533000000000  0.5442585599999998   0.3911595800000000  0.2076341400000000  0.9250685000000000   0.6088404199999999  0.2076341400000000  0.5749314999999999   0.0000000000000000  0.2141745700000000  0.7500000000000000   0.0000000000000000  0.7858254300000000  0.2500000000000000   0.2052946700000000  0.5712188800000000  0.8331436500000000   0.7947053300000000  0.5712188800000000  0.6668563500000000   0.7947053300000000  0.4287811200000000  0.1668563500000000   0.2052946700000000  0.4287811200000000  0.3331436500000000   0.5000000000000000  0.7141745700000000  0.7500000000000000   0.5000000000000000  0.2858254300000000  0.2500000000000000   0.7052946700000000  0.0712188800000000  0.8331436500000000   0.2947053300000000  0.0712188800000000  0.6668563500000000   0.2947053300000000  0.9287811200000000  0.1668563500000000   0.7052946700000000  0.9287811200000000  0.3331436500000000vasp-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     3 0.000 0.000 0.000