# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae93766e-91b9-4845-a4dc-0299453c187b/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 / Pnma (62) / materials id 772823](https://mdr.nims.go.jp/datasets/a11385d3-046d-4313-be55-340a312fe36e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  80</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     7.4291426500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7074430299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5984819699999999 Y Hf O   8   4  20Direct   0.9035738100000000  0.7500000000000000  0.0886716200000000   0.8639536500000000  0.7500000000000000  0.7406973500000000   0.6360463500000000  0.2500000000000000  0.2406973500000000   0.5964261900000001  0.2500000000000000  0.5886716200000000   0.4035738100000000  0.7500000000000000  0.4113283800000000   0.3639536500000000  0.7500000000000000  0.7593026500000000   0.1360463500000000  0.2500000000000000  0.2593026500000000   0.0964261900000000  0.2500000000000000  0.9113283800000000   0.8729470400000000  0.7500000000000000  0.4289108000000000   0.6270529600000000  0.2500000000000000  0.9289108000000000   0.3729470400000000  0.7500000000000000  0.0710892000000000   0.1270529600000000  0.2500000000000000  0.5710892000000001   0.8970838200000000  0.2500000000000000  0.1791158300000000   0.9036409000000000  0.2500000000000000  0.4705326800000000   0.9097282000000000  0.2500000000000000  0.6550400700000000   0.8599427800000000  0.2500000000000000  0.0041414100000000   0.6946287400000000  0.7500000000000000  0.3311639200000000   0.8053712600000000  0.2500000000000000  0.8311639200000001   0.6400572200000000  0.7500000000000000  0.5041414100000000   0.5902718000000000  0.7500000000000000  0.1550400700000000   0.5963590999999999  0.7500000000000000  0.9705326800000000   0.6029161800000000  0.7500000000000000  0.6791158300000000   0.3970838200000000  0.2500000000000000  0.3208841700000000   0.4036409000000000  0.2500000000000000  0.0294673200000000   0.4097282000000000  0.2500000000000000  0.8449599300000000   0.3599427800000000  0.2500000000000000  0.4958585900000000   0.1946287400000000  0.7500000000000000  0.1688360800000000   0.3053712600000000  0.2500000000000000  0.6688360799999999   0.1400572200000000  0.7500000000000000  0.9958585900000000   0.0902718000000000  0.7500000000000000  0.3449599300000000   0.0963591000000000  0.7500000000000000  0.5294673200000000   0.1029161800000000  0.7500000000000000  0.8208841700000000vasp-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     3     5     1 0.000 0.000 0.000