# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fbc34b9-1b9b-47eb-bef7-7f7ad824fc7b/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 Al2H12(SeO5)3 / P-62c (190) / materials id 707424](https://mdr.nims.go.jp/datasets/aaf13316-bb3e-4433-9088-ff78f0bcdbce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  30</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 Al H Se O   1.0     8.7036221499999993    0.0000000000000000    0.0000000000000000    -4.3518110700000001    7.5375578900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8039932299999997 Al H Se O   4  24   6  30Direct   0.6666666700000000  0.3333333300000000  0.0280950900000000   0.6666666700000000  0.3333333300000000  0.4719049100000000   0.3333333300000000  0.6666666700000000  0.5280950900000000   0.3333333300000000  0.6666666700000000  0.9719049100000000   0.5807397700000000  0.7813291500000000  0.3606120400000000   0.2005893700000000  0.4192602300000000  0.3606120400000000   0.2186708500000000  0.7994106300000000  0.3606120400000000   0.5807397700000000  0.7813291500000000  0.1393879600000000   0.2005893700000000  0.4192602300000000  0.1393879600000000   0.2186708500000000  0.7994106300000000  0.1393879600000000   0.4192602300000000  0.2005893700000000  0.8606120400000000   0.7994106300000000  0.2186708500000000  0.8606120400000000   0.7813291500000000  0.5807397700000000  0.8606120400000000   0.4192602300000000  0.2005893700000000  0.6393879600000000   0.7994106300000000  0.2186708500000000  0.6393879600000000   0.7813291500000000  0.5807397700000000  0.6393879600000000   0.5239694900000000  0.5767787900000000  0.4042237500000000   0.0528093000000000  0.4760305100000000  0.4042237500000000   0.4232212100000000  0.9471906999999999  0.4042237500000000   0.5239694900000000  0.5767787900000000  0.0957762500000000   0.0528093000000000  0.4760305100000000  0.0957762500000000   0.4232212100000000  0.9471906999999999  0.0957762500000000   0.4760305100000000  0.0528093000000000  0.9042237500000000   0.9471906999999999  0.4232212100000000  0.9042237500000000   0.5767787900000000  0.5239694900000000  0.9042237500000000   0.4760305100000000  0.0528093000000000  0.5957762500000000   0.9471906999999999  0.4232212100000000  0.5957762500000000   0.5767787900000000  0.5239694900000000  0.5957762500000000   0.7371830500000001  0.1234643200000000  0.2500000000000000   0.3862812300000000  0.2628169500000000  0.2500000000000000   0.8765356800000000  0.6137187700000000  0.2500000000000000   0.2628169500000000  0.3862812300000000  0.7500000000000000   0.6137187700000000  0.8765356800000000  0.7500000000000000   0.1234643200000000  0.7371830500000001  0.7500000000000000   0.3121840900000000  0.8340613400000000  0.4284996400000000   0.5218772600000000  0.6878159100000000  0.4284996400000000   0.1659386600000000  0.4781227400000000  0.4284996400000000   0.3121840900000000  0.8340613400000000  0.0715003600000000   0.5218772600000000  0.6878159100000000  0.0715003600000000   0.1659386600000000  0.4781227400000000  0.0715003600000000   0.6878159100000000  0.5218772600000000  0.9284996400000000   0.4781227400000000  0.1659386600000000  0.9284996400000000   0.8340613400000000  0.3121840900000000  0.9284996400000000   0.6878159100000000  0.5218772600000000  0.5715003599999999   0.4781227400000000  0.1659386600000000  0.5715003599999999   0.8340613400000000  0.3121840900000000  0.5715003599999999   0.8704138400000000  0.4810583100000000  0.1270062800000000   0.6106444700000000  0.1295861600000000  0.1270062800000000   0.5189416900000000  0.3893555300000000  0.1270062800000000   0.8704138400000000  0.4810583100000000  0.3729937200000000   0.6106444700000000  0.1295861600000000  0.3729937200000000   0.5189416900000000  0.3893555300000000  0.3729937200000000   0.1295861600000000  0.6106444700000000  0.6270062800000000   0.3893555300000000  0.5189416900000000  0.6270062800000000   0.4810583100000000  0.8704138400000000  0.6270062800000000   0.1295861600000000  0.6106444700000000  0.8729937200000000   0.3893555300000000  0.5189416900000000  0.8729937200000000   0.4810583100000000  0.8704138400000000  0.8729937200000000   0.6720876700000000  0.9051994200000000  0.2500000000000000   0.2331117500000000  0.3279123300000000  0.2500000000000000   0.0948005800000000  0.7668882500000000  0.2500000000000000   0.3279123300000000  0.2331117500000000  0.7500000000000000   0.7668882500000000  0.0948005800000000  0.7500000000000000   0.9051994200000000  0.6720876700000000  0.7500000000000000vasp-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     3     3     2 0.000 0.000 0.000