# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef9ea2f0-66b9-4cc0-a821-0bcc8f3e4961/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 LiMg10AlH24 / P2 (3) / materials id 571132](https://mdr.nims.go.jp/datasets/e77df320-55db-4659-aad5-d958d5c846aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  30</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   3</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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/POSCAR-unitcell Li Mg Al H   1.0     4.4223207499999999    0.0000000000000000   -0.0007899100000000     0.0000000000000000    8.9534126100000009    0.0000000000000000    -0.0529077300000000    0.0000000000000000    8.8647498000000002 Li Mg Al H   1  10   1  24Direct   0.5000000000000000  0.4969575200000000  0.0000000000000000   0.5000000000000000  0.5004544799999999  0.5000000000000000   0.0054454900000000  0.6650850400000000  0.7554363500000000   0.5000000000000000  0.8327683200000000  0.5000000000000000   0.5000000000000000  0.1715585900000000  0.0000000000000000   0.0042727700000000  0.3372892700000000  0.7610644000000000   0.5000000000000000  0.1693557800000000  0.5000000000000000   0.9945545099999999  0.6650850400000000  0.2445636500000000   0.0004345500000000  0.0008759600000000  0.2535765400000000   0.9995654500000000  0.0008759600000000  0.7464234599999999   0.9957272300000000  0.3372892700000000  0.2389356000000000   0.5000000000000000  0.8323689400000001  0.0000000000000000   0.6990603900000000  0.3335509400000000  0.3991638100000000   0.6954962000000000  0.6695500500000000  0.4007189000000000   0.8012837500000000  0.5062696900000000  0.1462875000000000   0.3038491600000000  0.3300238500000000  0.0964137000000000   0.3009396100000000  0.3335509400000000  0.6008361900000000   0.1969110000000000  0.1673367500000000  0.3449676700000000   0.1880635800000000  0.8326013300000000  0.3447797000000000   0.8119364200000000  0.8326013300000000  0.6552203000000000   0.6937851600000000  0.9994535700000000  0.4031347400000000   0.2199211400000000  0.8388131900000000  0.8559134300000000   0.6922798100000001  0.6939882200000000  0.9080065700000000   0.7800788600000000  0.8388131900000000  0.1440865700000000   0.8013984500000000  0.5026448600000000  0.6544686600000000   0.1986015500000000  0.5026448600000000  0.3455313400000000   0.1987162500000000  0.5062696900000000  0.8537125000000000   0.1937182000000000  0.1580259200000000  0.8510472099999999   0.3045038000000000  0.6695500500000000  0.5992811000000000   0.3077201900000000  0.6939882200000000  0.0919934300000000   0.3131109900000000  0.9827595600000000  0.0921161200000000   0.6961508400000000  0.3300238500000000  0.9035863000000000   0.8030889999999999  0.1673367500000000  0.6550323300000001   0.3062148400000000  0.9994535700000000  0.5968652600000000   0.8062818000000000  0.1580259200000000  0.1489527900000000   0.6868890100000000  0.9827595600000000  0.9078838800000000vasp-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     2     2 0.000 0.000 0.000