# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d56f215-f3fc-4c77-91c3-88e7a372aaf7/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 YHO2 / P2_1/m (11) / materials id 626151](https://mdr.nims.go.jp/datasets/efa8718b-cad4-45e6-bd32-578e5452a84b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</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 Y H O   1.0     4.2755257000000002    0.0000000000000000    0.0314427600000000     0.0000000000000000    3.6055674799999999    0.0000000000000000    -1.9633208900000001    0.0000000000000000    5.5835077200000001 Y H O   2   2   4Direct   0.1677304600000000  0.7500000000000000  0.3106618700000000   0.8322695400000000  0.2500000000000000  0.6893381300000000   0.4867242300000000  0.2500000000000000  0.0772509000000000   0.5132757700000000  0.7500000000000000  0.9227491000000000   0.2662174400000000  0.2500000000000000  0.5512389700000000   0.7337825600000000  0.7500000000000000  0.4487610300000000   0.2517159300000000  0.2500000000000000  0.0610054400000000   0.7482840700000000  0.7500000000000000  0.9389945600000000vasp-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     5     4 0.000 0.000 0.000