# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/807afebb-7ca4-4ad9-a9b0-72bcbda54ebc/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 ZrO2 / Pca2_1 (29) / materials id 556605](https://mdr.nims.go.jp/datasets/a06fe440-e1dd-4bf1-90b2-ae8114dcb55b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/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 Zr O   1.0     5.2584645099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0542642400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0732222699999996 Zr O   4   8Direct   0.0313336500000000  0.2327222300000000  0.7472478499999999   0.5313336500000000  0.7672777700000000  0.7472478499999999   0.9686663500000000  0.7672777700000000  0.2472478500000000   0.4686663500000000  0.2327222300000000  0.2472478500000000   0.2324211900000000  0.9616102800000000  0.4999981800000000   0.3671557000000000  0.4296512500000000  0.6087540000000000   0.8671557000000000  0.5703487500000000  0.6087540000000000   0.7324211899999999  0.0383897200000000  0.4999981800000000   0.1328443000000000  0.4296512500000000  0.1087540000000000   0.7675788100000001  0.0383897200000000  0.9999981800000000   0.6328443000000000  0.5703487500000000  0.1087540000000000   0.2675788100000000  0.9616102800000000  0.9999981800000000vasp-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     4     4 0.000 0.000 0.000