# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f85fdd0-9583-4346-bc0f-fa60edaef742/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 Li3AlH6 / R-3 (148) / materials id 31096](https://mdr.nims.go.jp/datasets/30be1699-b330-4c86-a6bb-baea76260f08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 H Li Al   1.0     7.9463447000000000    0.0000000000000000    0.0000000000000000    -3.9731723500000000    6.8817363699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3625414300000003 H Li Al  36  18   6Direct   0.8511752500000000  0.4948329500000000  0.4465374900000000   0.1488247500000000  0.5051670500000001  0.5534625100000000   0.1722546900000000  0.9759516800000000  0.3997110800000000   0.0240483200000000  0.1963030100000000  0.3997110800000000   0.8036969899999999  0.8277453100000001  0.3997110800000000   0.8277453100000001  0.0240483200000000  0.6002889200000000   0.9759516800000000  0.8036969899999999  0.6002889200000000   0.1963030100000000  0.1722546900000000  0.6002889200000000   0.4948329500000000  0.6436577100000000  0.5534625100000000   0.6436577100000000  0.1488247500000000  0.4465374900000000   0.5051670500000001  0.3563422900000000  0.4465374900000000   0.3563422900000000  0.8511752500000000  0.5534625100000000   0.5178419200000000  0.8281662800000000  0.7798708300000000   0.8154914200000000  0.8385003799999999  0.8867958400000000   0.8389213600000001  0.3092850100000000  0.7330444100000000   0.6907149900000000  0.5296363500000000  0.7330444100000000   0.4703636500000000  0.1610786400000000  0.7330444100000000   0.4944119700000000  0.3573816500000000  0.9336222500000000   0.6426183500000000  0.1370303200000000  0.9336222500000000   0.8629696800000000  0.5055880300000000  0.9336222500000000   0.1614996200000000  0.9769910400000000  0.8867958400000000   0.3103243700000000  0.4821580800000000  0.7798708300000000   0.1718337200000000  0.6896756300000000  0.7798708300000000   0.0230089600000000  0.1845085800000000  0.8867958400000000   0.1845085800000000  0.1614996200000000  0.1132041600000000   0.4821580800000000  0.1718337200000000  0.2201291700000000   0.5055880300000000  0.6426183500000000  0.0663777500000000   0.3573816500000000  0.8629696800000000  0.0663777500000000   0.1370303200000000  0.4944119700000000  0.0663777500000000   0.1610786400000000  0.6907149900000000  0.2669555900000000   0.3092850100000000  0.4703636500000000  0.2669555900000000   0.5296363500000000  0.8389213600000001  0.2669555900000000   0.8281662800000000  0.3103243700000000  0.2201291700000000   0.9769910400000000  0.8154914200000000  0.1132041600000000   0.8385003799999999  0.0230089600000000  0.1132041600000000   0.6896756300000000  0.5178419200000000  0.2201291700000000   0.6022304500000000  0.8916836299999999  0.4597854200000000   0.1083163700000000  0.7105468200000000  0.4597854200000000   0.3977695500000000  0.1083163700000000  0.5402145800000000   0.8916836299999999  0.2894531800000000  0.5402145800000000   0.2894531800000000  0.3977695500000000  0.4597854200000000   0.7105468200000000  0.6022304500000000  0.5402145800000000   0.2688971200000000  0.2250169600000000  0.7931187600000000   0.7749830400000000  0.0438801600000000  0.7931187600000000   0.0644362200000000  0.4416497000000000  0.8735479100000000   0.5583503000000001  0.6227865100000001  0.8735479100000000   0.9561198400000001  0.7311028800000000  0.7931187600000000   0.3772134900000000  0.9355637800000000  0.8735479100000000   0.9355637800000000  0.5583503000000001  0.1264520900000000   0.4416497000000000  0.3772134900000000  0.1264520900000000   0.7311028800000000  0.7749830400000000  0.2068812400000000   0.2250169600000000  0.9561198400000001  0.2068812400000000   0.6227865100000001  0.0644362200000000  0.1264520900000000   0.0438801600000000  0.2688971200000000  0.2068812400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     3     3     2 0.000 0.000 0.000