# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5cb37aa7-1028-42cb-8b19-058394c84861/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 HfO2 / Pbcn (60) / materials id 776097](https://mdr.nims.go.jp/datasets/06f0e65c-59b5-4642-bce9-2950e33ae9ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/POSCAR-unitcell Hf O   1.0     4.8032661000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7768630200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8931665399999993 Hf O  12  24Direct   0.5022617899999999  0.3490445900000000  0.0841790600000000   0.5000000000000000  0.0251008500000000  0.2500000000000000   0.4977382100000000  0.3490445900000000  0.4158209400000000   0.5000000000000000  0.9748991500000000  0.7500000000000000   0.5022617899999999  0.6509554100000000  0.5841790600000001   0.4977382100000000  0.6509554100000000  0.9158209400000000   0.9977382100000000  0.1509554100000000  0.5841790600000001   0.0000000000000000  0.5251008500000001  0.2500000000000000   0.0022617900000000  0.1509554100000000  0.9158209400000000   0.0000000000000000  0.4748991500000000  0.7500000000000000   0.0022617900000000  0.8490445900000000  0.4158209400000000   0.9977382100000000  0.8490445900000000  0.0841790600000000   0.7057188800000000  0.6292283800000000  0.0300290900000000   0.7057188800000000  0.3707716200000000  0.5300290900000000   0.7790007500000000  0.1897546200000000  0.6957493900000000   0.7790007500000000  0.8102453800000000  0.1957493900000000   0.7138369900000000  0.0744569600000000  0.3621160600000000   0.7138369900000000  0.9255430400000000  0.8621160600000000   0.7861630100000000  0.5744569600000000  0.3621160600000000   0.7861630100000000  0.4255430400000000  0.8621160600000000   0.7209992500000000  0.3102453800000000  0.1957493900000000   0.7209992500000000  0.6897546200000000  0.6957493900000000   0.7942811200000000  0.1292283800000000  0.0300290900000000   0.7942811200000000  0.8707716200000000  0.5300290900000000   0.2057188800000000  0.8707716200000000  0.9699709100000000   0.2057188800000000  0.1292283800000000  0.4699709100000000   0.2790007500000000  0.3102453800000000  0.3042506100000000   0.2790007500000000  0.6897546200000000  0.8042506100000000   0.2138369900000000  0.4255430400000000  0.6378839400000000   0.2138369900000000  0.5744569600000000  0.1378839400000000   0.2861630100000000  0.9255430400000000  0.6378839400000000   0.2861630100000000  0.0744569600000000  0.1378839400000000   0.2209992500000000  0.1897546200000000  0.8042506100000000   0.2209992500000000  0.8102453800000000  0.3042506100000000   0.2942811200000000  0.3707716200000000  0.9699709100000000   0.2942811200000000  0.6292283800000000  0.4699709100000000vasp-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     1 0.000 0.000 0.000