# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c120495-8206-44e9-ae43-deeb506a0e3c/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 Y2HfO5 / Cmcm (63) / materials id 755537](https://mdr.nims.go.jp/datasets/98be186a-0d3a-445e-9a91-58064963b10c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  12</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  60</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 Y Hf O   1.0     4.0649419000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1305145599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7563551099999994 Y Hf O   8   4  20Direct   0.0000000000000000  0.1394069800000000  0.5659372499999999   0.0000000000000000  0.1394069800000000  0.9340627500000001   0.5000000000000000  0.3605930200000000  0.0659372500000000   0.5000000000000000  0.3605930200000000  0.4340627500000000   0.5000000000000000  0.6394069800000000  0.5659372499999999   0.5000000000000000  0.6394069800000000  0.9340627500000001   0.0000000000000000  0.8605930200000000  0.0659372500000000   0.0000000000000000  0.8605930200000000  0.4340627500000000   0.0000000000000000  0.1775238500000000  0.2500000000000000   0.5000000000000000  0.3224761500000000  0.7500000000000000   0.5000000000000000  0.6775238500000000  0.2500000000000000   0.0000000000000000  0.8224761500000000  0.7500000000000000   0.0000000000000000  0.0485470600000000  0.1190878700000000   0.0000000000000000  0.2905829400000000  0.4125166700000000   0.0000000000000000  0.0485470600000000  0.3809121300000000   0.0000000000000000  0.2905829400000000  0.0874833300000000   0.0000000000000000  0.2652593600000000  0.7500000000000000   0.5000000000000000  0.4514529400000000  0.6190878700000000   0.5000000000000000  0.2347406400000000  0.2500000000000000   0.5000000000000000  0.2094170600000000  0.5874833300000000   0.5000000000000000  0.4514529400000000  0.8809121300000000   0.5000000000000000  0.2094170600000000  0.9125166700000000   0.5000000000000000  0.5485470600000000  0.1190878700000000   0.5000000000000000  0.7905829400000000  0.4125166700000000   0.5000000000000000  0.5485470600000000  0.3809121300000000   0.5000000000000000  0.7905829400000000  0.0874833300000000   0.5000000000000000  0.7652593599999999  0.7500000000000000   0.0000000000000000  0.9514529400000000  0.6190878700000000   0.0000000000000000  0.7347406400000001  0.2500000000000000   0.0000000000000000  0.7094170600000000  0.5874833300000000   0.0000000000000000  0.9514529400000000  0.8809121300000000   0.0000000000000000  0.7094170600000000  0.9125166700000000vasp-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     5     2     2 0.000 0.000 0.000