# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f505f3aa-8aa3-43c4-b4a4-d589e09626bb/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 Ba3AlHO4 / Pnma (62) / materials id 707218](https://mdr.nims.go.jp/datasets/122579e4-3294-49b8-9f89-ba598b9c34a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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/POSCAR-unitcell Ba Al H O   1.0    10.4445175900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1649319400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2128898399999999 Ba Al H O  12   4   4  16Direct   0.8344840700000000  0.4743459200000000  0.6003635000000000   0.3344840700000000  0.0256540800000000  0.8996365000000000   0.1655159300000000  0.9743459200000000  0.3996365000000000   0.6655159300000000  0.5256540800000000  0.1003635000000000   0.1655159300000000  0.5256540800000000  0.3996365000000000   0.6655159300000000  0.9743459200000000  0.1003635000000000   0.8344840700000000  0.0256540800000000  0.6003635000000000   0.3344840700000000  0.4743459200000000  0.8996365000000000   0.9646132700000000  0.2500000000000000  0.0986424600000000   0.4646132700000000  0.2500000000000000  0.4013575400000000   0.0353867300000000  0.7500000000000000  0.9013575400000000   0.5353867299999999  0.7500000000000000  0.5986424600000000   0.6038689699999999  0.2500000000000000  0.8108589100000000   0.1038689700000000  0.2500000000000000  0.6891410900000000   0.3961310300000000  0.7500000000000000  0.1891410900000000   0.8961310300000001  0.7500000000000000  0.3108589100000000   0.7309671000000000  0.2500000000000000  0.3394938800000000   0.2309671000000000  0.2500000000000000  0.1605061200000000   0.2690329000000000  0.7500000000000000  0.6605061200000000   0.7690329000000000  0.7500000000000000  0.8394938800000000   0.5725675500000000  0.4357753100000000  0.6946243700000000   0.0725675500000000  0.0642246900000000  0.8053756300000000   0.4274324500000000  0.9357753100000000  0.3053756300000000   0.9274324500000000  0.5642246900000000  0.1946243700000000   0.4274324500000000  0.5642246900000000  0.3053756300000000   0.9274324500000000  0.9357753100000000  0.1946243700000000   0.5725675500000000  0.0642246900000000  0.6946243700000000   0.0725675500000000  0.4357753100000000  0.8053756300000000   0.5115149100000000  0.2500000000000000  0.0190894500000000   0.0115149100000000  0.2500000000000000  0.4809105500000000   0.4884850900000000  0.7500000000000000  0.9809105500000000   0.9884850900000000  0.7500000000000000  0.5190894500000001   0.7694797900000000  0.2500000000000000  0.8712522300000000   0.2694797900000000  0.2500000000000000  0.6287477699999999   0.2305202100000000  0.7500000000000000  0.1287477700000000   0.7305202100000000  0.7500000000000000  0.3712522300000000vasp-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     2     3 0.000 0.000 0.000