# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d637f1e7-4b44-453b-a43a-0d7833e063e2/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 Al(HO)3 / P2_1/c (14) / materials id 625739](https://mdr.nims.go.jp/datasets/39601bc7-997b-4b91-8d00-cc260a5ee20f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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 O   1.0     9.1092633500000009    0.0000000000000000    0.0724409200000000     0.0000000000000000    8.6424520600000001    0.0000000000000000    -0.0400118500000000    0.0000000000000000    5.0023623199999996 Al H O   8  24  24Direct   0.5164244000000000  0.3350767200000000  0.0355647900000000   0.4835756000000000  0.6649232800000000  0.9644352100000000   0.4835756000000000  0.8350767200000000  0.4644352100000000   0.5164244000000000  0.1649232800000000  0.5355647900000000   0.9835790800000000  0.8350813600000000  0.0355914900000000   0.0164209200000000  0.1649186400000000  0.9644085099999999   0.0164209200000000  0.3350813600000000  0.4644085100000000   0.9835790800000000  0.6649186400000000  0.5355914899999998   0.3934523500000000  0.0456222900000000  0.1675467000000000   0.6065476500000000  0.9543777100000000  0.8324533000000001   0.6065476500000000  0.5456222900000001  0.3324533000000000   0.3934523500000000  0.4543777100000000  0.6675466999999999   0.3046634100000000  0.1937639900000000  0.8306701500000000   0.6953365899999999  0.8062360100000000  0.1693298500000000   0.6953365899999999  0.6937639900000000  0.6693298500000000   0.3046634100000000  0.3062360100000000  0.3306701500000000   0.3023372100000000  0.8877264700000000  0.8373751500000000   0.6976627900000000  0.1122735300000000  0.1626248500000000   0.6976627900000000  0.3877264700000000  0.6626248500000000   0.3023372100000000  0.6122735300000000  0.3373751500000000   0.1065461600000000  0.9543448500000000  0.6675778900000000   0.8934538400000001  0.0456551500000000  0.3324221100000000   0.8934538400000001  0.4543448500000000  0.8324221100000000   0.1065461600000000  0.5456551500000000  0.1675778900000000   0.1953362400000000  0.6937471100000000  0.8307183499999999   0.8046637600000000  0.3062528900000000  0.1692816500000000   0.8046637600000000  0.1937471100000000  0.6692816500000001   0.1953362400000000  0.8062528900000000  0.3307183500000000   0.8023326600000000  0.8877136700000000  0.6626065900000000   0.1976673400000000  0.1122863300000000  0.3373934100000000   0.1976673400000000  0.3877136700000000  0.8373934100000000   0.8023326600000000  0.6122863300000000  0.1626065900000000   0.3862641400000000  0.0198610100000000  0.3613802200000000   0.6137358600000000  0.9801389900000000  0.6386197800000000   0.6137358600000000  0.5198610100000001  0.1386197800000000   0.3862641400000000  0.4801389900000000  0.8613802200000000   0.4097292700000000  0.1693263100000000  0.8632478500000000   0.5902707300000001  0.8306736900000000  0.1367521500000000   0.5902707300000001  0.6693263100000000  0.6367521500000000   0.4097292700000000  0.3306736900000000  0.3632478500000000   0.3645659800000000  0.8032857300000000  0.7665043700000000   0.6354340199999999  0.1967142700000000  0.2334956300000000   0.6354340199999999  0.3032857300000000  0.7334956300000000   0.3645659800000000  0.6967142700000000  0.2665043700000000   0.1137352600000000  0.9801292400000000  0.8614053500000000   0.8862647400000000  0.0198707600000000  0.1385946500000000   0.8862647400000000  0.4801292400000000  0.6385946499999999   0.1137352600000000  0.5198707600000000  0.3614053500000000   0.0902701200000000  0.6693210500000000  0.8632958200000000   0.9097298800000000  0.3306789500000000  0.1367041800000000   0.9097298800000000  0.1693210500000000  0.6367041800000000   0.0902701200000000  0.8306789500000000  0.3632958200000000   0.8645614000000000  0.8032748900000000  0.7334985600000000   0.1354386000000000  0.1967251100000000  0.2665014400000000   0.1354386000000000  0.3032748900000000  0.7665014400000000   0.8645614000000000  0.6967251100000000  0.2334985600000000vasp-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     4 0.000 0.000 0.000