# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/911620e0-0f19-4a09-895a-2751dee7e352/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 / Pnma (62) / materials id 625420](https://mdr.nims.go.jp/datasets/98ec73e2-4fdc-4bdc-b197-a5398d55f856)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     7     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al H O   1.0    12.2323082500000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    2.8597795800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.6916271100000002 Al H O   4   4   8Direct   0.0681965600000000  0.2500000000000000  0.2505903900000000   0.5681965600000001  0.2500000000000000  0.2494096100000000   0.9318034400000000  0.7500000000000000  0.7494096100000001   0.4318034400000000  0.7500000000000000  0.7505903899999999   0.7250719700000000  0.7500000000000000  0.0653788200000000   0.2250719700000000  0.7500000000000000  0.4346211800000000   0.2749280300000000  0.2500000000000000  0.9346211799999999   0.7749280300000000  0.2500000000000000  0.5653788200000001   0.4599105700000000  0.7500000000000000  0.2509819200000000   0.9599105700000000  0.7500000000000000  0.2490180800000000   0.5400894300000000  0.2500000000000000  0.7490180799999999   0.0400894300000000  0.2500000000000000  0.7509819200000000   0.6698740300000000  0.7500000000000000  0.2590442600000000   0.1698740300000000  0.7500000000000000  0.2409557400000000   0.3301259700000000  0.2500000000000000  0.7409557400000000   0.8301259700000000  0.2500000000000000  0.7590442600000000vasp-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     2     7     5 0.000 0.000 0.000