# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7666118-c63e-4880-883a-5fa60ee1ba02/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 LiAl5O8 / P4_332 (212) / materials id 530399](https://mdr.nims.go.jp/datasets/f4ea57a5-1bd9-4f7e-8999-3a7d97cd7047)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</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 = 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 Al Li O   1.0     7.9215577799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9215577799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9215577799999997 Al Li O  20   4  32Direct   0.9977045100000000  0.9977045100000000  0.9977045100000000   0.0022954900000000  0.4977045100000000  0.5022954900000001   0.1187810100000000  0.6250000000000000  0.1312189900000000   0.1250000000000000  0.3687810100000000  0.8812189900000000   0.1312189900000000  0.1187810100000000  0.6250000000000000   0.2477045100000000  0.7477045099999999  0.7522954900000001   0.2522954900000000  0.2522954900000000  0.2522954900000000   0.3687810100000000  0.8812189900000000  0.1250000000000000   0.3750000000000000  0.6312189900000000  0.3812189900000000   0.3812189900000000  0.3750000000000000  0.6312189900000000   0.4977045100000000  0.5022954900000001  0.0022954900000000   0.5022954900000001  0.0022954900000000  0.4977045100000000   0.6187810100000000  0.8750000000000000  0.8687810100000000   0.6250000000000000  0.1312189900000000  0.1187810100000000   0.6312189900000000  0.3812189900000000  0.3750000000000000   0.7477045099999999  0.7522954900000001  0.2477045100000000   0.7522954900000001  0.2477045100000000  0.7477045099999999   0.8687810100000000  0.6187810100000000  0.8750000000000000   0.8750000000000000  0.8687810100000000  0.6187810100000000   0.8812189900000000  0.1250000000000000  0.3687810100000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.6145197800000000  0.8854802200000000  0.1145197800000000   0.6152086900000000  0.6150541899999999  0.3677741100000000   0.8645197800000000  0.8645197800000000  0.8645197800000000   0.8652086900000000  0.1177741100000000  0.1349458100000000   0.8677741100000000  0.8847913100000000  0.3849458100000000   0.8849458100000001  0.6322258900000000  0.1152086900000000   0.1145197800000000  0.6145197800000000  0.8854802200000000   0.1150541900000000  0.1322258900000000  0.3847913100000000   0.1152086900000000  0.8849458100000001  0.6322258900000000   0.1177741100000000  0.1349458100000000  0.8652086900000000   0.1322258900000000  0.3847913100000000  0.1150541900000000   0.1349458100000000  0.8652086900000000  0.1177741100000000   0.3645197800000000  0.6354802200000000  0.1354802200000000   0.3650541900000000  0.1347913100000000  0.6177741100000000   0.3652086900000000  0.3822258900000000  0.8650541899999999   0.3677741100000000  0.6152086900000000  0.6150541899999999   0.3822258900000000  0.8650541899999999  0.3652086900000000   0.3847913100000000  0.1150541900000000  0.1322258900000000   0.3849458100000000  0.8677741100000000  0.8847913100000000   0.3854802200000000  0.3854802200000000  0.3854802200000000   0.6150541899999999  0.3677741100000000  0.6152086900000000   0.6177741100000000  0.3650541900000000  0.1347913100000000   0.6322258900000000  0.1152086900000000  0.8849458100000001   0.6347913100000000  0.8822258900000000  0.6349458100000001   0.6349458100000001  0.6347913100000000  0.8822258900000000   0.6354802200000000  0.1354802200000000  0.3645197800000000   0.8650541899999999  0.3652086900000000  0.3822258900000000   0.8822258900000000  0.6349458100000001  0.6347913100000000   0.8847913100000000  0.3849458100000000  0.8677741100000000   0.8854802200000000  0.1145197800000000  0.6145197800000000   0.1347913100000000  0.6177741100000000  0.3650541900000000   0.1354802200000000  0.3645197800000000  0.6354802200000000vasp-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     3 0.000 0.000 0.000