# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17fa1119-53dd-4e3d-bbd3-337757ed68ca/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 AlHO2 / Pmn2_1 (31) / materials id 23807](https://mdr.nims.go.jp/datasets/da9b650c-b559-43aa-8158-49ee72ff7d4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  36</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 H O Al   1.0     2.8406145199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1843017299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7026083300000003 H O Al   2   4   2Direct   0.5000000000000000  0.7187690900000000  0.9819017000000000   0.0000000000000000  0.2812309100000000  0.4819017000000000   0.0000000000000000  0.0073824300000000  0.6442699100000000   0.5000000000000000  0.9926175699999999  0.1442699100000000   0.0000000000000000  0.4934509900000000  0.3470998500000000   0.5000000000000000  0.5065490100000001  0.8470998500000000   0.5000000000000000  0.7650814600000000  0.4921385400000000   0.0000000000000000  0.2349185400000000  0.9921385400000000vasp-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     7     5     4 0.000 0.000 0.000