# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97b5a2b3-6b57-4707-b303-b98c6e266770/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 KAl(SiO3)2 / I4_1/a (88) / materials id 554433](https://mdr.nims.go.jp/datasets/e86e2b46-5810-427e-b388-e4d29754f0a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</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 K Al Si O   1.0    13.0385631800000006    0.0000000100000000    0.0000000000000000    -0.0000000100000000   13.0385631800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9469829099999991 K Al Si O  16  16  32  96Direct   0.3683963400000000  0.8879922700000000  0.0163223600000000   0.3879922700000000  0.1316036600000000  0.4836776400000000   0.1120077300000000  0.8683963400000000  0.2663223600000000   0.8879922700000000  0.1316036600000000  0.2663223600000000   0.6316036600000000  0.1120077300000000  0.0163223600000000   0.8683963400000000  0.8879922700000000  0.7336776400000000   0.1316036600000000  0.1120077300000000  0.7336776400000000   0.6120077300000000  0.8683963400000000  0.4836776400000000   0.8683963400000000  0.3879922700000000  0.5163223600000000   0.8879922700000000  0.6316036600000000  0.9836776400000000   0.6120077300000000  0.3683963400000000  0.7663223600000000   0.3879922700000000  0.6316036600000000  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0.9946823100000000   0.1761396100000000  0.7030610200000000  0.7553176900000000vasp-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     1 0.000 0.000 0.000