# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e89bcfb-5ca6-41b8-b263-f47269538e28/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 BaAlH5 / Pna2_1 (33) / materials id 644097](https://mdr.nims.go.jp/datasets/8d4d2bda-4b38-490f-b794-f5b03ed49d50)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  80</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 = 325.000000     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 = 325.000000     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 Ba Al H   1.0     8.9177329600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9256150600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0076600100000004 Ba Al H   4   4  20Direct   0.6875599600000000  0.6543497800000000  0.7435384199999999   0.3124400400000000  0.3456502200000000  0.2435384200000000   0.8124400400000000  0.1543497800000000  0.2435384200000000   0.1875599600000000  0.8456502200000000  0.7435384199999999   0.0407824500000000  0.3449123200000000  0.7697248300000000   0.9592175500000000  0.6550876800000001  0.2697248300000000   0.4592175500000000  0.8449123199999999  0.2697248300000000   0.5407824500000000  0.1550876800000000  0.7697248300000000   0.0112214900000000  0.4399946500000000  0.1020845100000000   0.9887785100000001  0.5600053500000000  0.6020845100000001   0.4887785100000000  0.9399946500000000  0.6020845100000001   0.5112214899999998  0.0600053500000000  0.1020845100000000   0.5838379700000000  0.3479328800000000  0.9803150500000000   0.4161620300000000  0.6520671200000000  0.4803150500000000   0.9161620300000000  0.8479328800000000  0.4803150500000000   0.0838379700000000  0.1520671200000000  0.9803150500000000   0.5771036500000000  0.2917443700000000  0.4911263600000000   0.4228963500000000  0.7082556300000000  0.9911263600000000   0.9228963500000000  0.7917443700000000  0.9911263600000000   0.0771036500000000  0.2082556300000000  0.4911263600000000   0.3515217100000000  0.1942228500000000  0.7663864800000000   0.6484782900000000  0.8057771499999999  0.2663864800000000   0.1484782900000000  0.6942228500000001  0.2663864800000000   0.8515217100000000  0.3057771500000000  0.7663864800000000   0.7120814500000000  0.0425457000000000  0.7798243300000001   0.2879185500000000  0.9574543000000000  0.2798243300000000   0.7879185500000000  0.5425457000000000  0.2798243300000000   0.2120814500000000  0.4574543000000000  0.7798243300000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     3     4 0.000 0.000 0.000