# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e649463-65be-472b-be96-4bff9ad1a87b/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 NaHO / R3m (160) / materials id 625051](https://mdr.nims.go.jp/datasets/d545a5c2-e286-4ac8-8852-e94a3f33df5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</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 Na H O   1.0     3.7472929800000001    0.0000000000000000    0.0000000000000000    -1.8736464900000001    3.2452509100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3721489399999998 Na H O   3   3   3Direct   0.3333333300000000  0.6666666700000000  0.6836814400000000   0.0000000000000000  0.0000000000000000  0.0170147800000000   0.6666666700000000  0.3333333300000000  0.3503481100000000   0.3333333300000000  0.6666666700000000  0.2810231100000000   0.0000000000000000  0.0000000000000000  0.6143564400000000   0.6666666700000000  0.3333333300000000  0.9476897800000000   0.3333333300000000  0.6666666700000000  0.1485014400000000   0.0000000000000000  0.0000000000000000  0.4818347700000000   0.6666666700000000  0.3333333300000000  0.8151681100000000vasp-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     6     3 0.000 0.000 0.000