# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35eb6a97-2171-40c0-9469-37a96f4a1cbd/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 / Pmn2_1 (31) / materials id 754117](https://mdr.nims.go.jp/datasets/b44af997-e3e6-4ec0-88ed-44402673d305)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     4     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     3.4725102900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7815802300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4133783600000003 Y H O   2   2   4Direct   0.0000000000000000  0.7243296600000000  0.9839160600000000   0.5000000000000000  0.2756703400000000  0.4839160600000000   0.5000000000000000  0.1966482100000000  0.9653638100000000   0.0000000000000000  0.8033517900000000  0.4653638100000000   0.5000000000000000  0.0194451100000000  0.8556566800000001   0.0000000000000000  0.5227336499999999  0.6178404399999999   0.0000000000000000  0.9805548900000000  0.3556566800000000   0.5000000000000000  0.4772663500000000  0.1178404400000000vasp-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     6     4     4 0.000 0.000 0.000