# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd0037e0-11b1-482a-936e-581c428e84ab/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 LiAlH4 / I4_1/a (88) / materials id 976291](https://mdr.nims.go.jp/datasets/425b6aa5-c780-4dcc-9887-10f05faf4615)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Al H   1.0     4.5124133200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.5124133200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9445384699999995 Li Al H   4   4  16Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7559777500000000  0.3217960700000000  0.5872390000000001   0.2440222500000000  0.6782039300000000  0.5872390000000001   0.8217960700000000  0.2440222500000000  0.3372390000000000   0.3217960700000000  0.2440222500000000  0.4127610000000000   0.2559777500000000  0.3217960700000000  0.1627610000000000   0.7440222500000000  0.6782039300000000  0.1627610000000000   0.1782039300000000  0.7559777500000000  0.3372390000000000   0.6782039300000000  0.7559777500000000  0.4127610000000000   0.2559777500000000  0.8217960700000000  0.0872390000000000   0.7440222500000000  0.1782039300000000  0.0872390000000000   0.3217960700000000  0.7440222500000000  0.8372390000000001   0.8217960700000000  0.7440222500000000  0.9127610000000000   0.7559777500000000  0.8217960700000000  0.6627609999999999   0.2440222500000000  0.1782039300000000  0.6627609999999999   0.6782039300000000  0.2559777500000000  0.8372390000000001   0.1782039300000000  0.2559777500000000  0.9127610000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     2 0.000 0.000 0.000