# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e2d4937-47c5-443f-9fe2-69ef162e46f7/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 DyHO2 / Pmn2_1 (31) / materials id 777422](https://mdr.nims.go.jp/datasets/cb2ad258-2832-4b4c-85df-29b9652795b7)

## 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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </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 Dy H O   1.0     3.4727435999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7908414900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4080666400000004 Dy H O   2   2   4Direct   0.0000000000000000  0.7241754899999999  0.9840526600000000   0.5000000000000000  0.2758245100000000  0.4840526600000000   0.5000000000000000  0.1961072000000000  0.9653618800000000   0.0000000000000000  0.8038928000000000  0.4653618800000000   0.5000000000000000  0.0190844200000000  0.8558979700000000   0.0000000000000000  0.5232083900000000  0.6174634900000000   0.0000000000000000  0.9809155800000000  0.3558979700000000   0.5000000000000000  0.4767916100000000  0.1174634900000000vasp-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