# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e448c595-28fe-4a09-9f92-5447251f5c76/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 KAlH2CO5 / Cmcm (63) / materials id 644285](https://mdr.nims.go.jp/datasets/fddcc3ed-fa96-4635-83c3-41f0eb6053ef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  40</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 H C O   1.0     6.3635765299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7531351500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6698255099999999 K Al H C O   4   4   8   4  20Direct   0.5000000000000000  0.1541413800000000  0.2500000000000000   0.0000000000000000  0.3458586200000000  0.7500000000000000   0.0000000000000000  0.6541413800000000  0.2500000000000000   0.5000000000000000  0.8458586200000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2909476800000000  0.0812628700000000  0.7500000000000000   0.7909476799999999  0.4187371300000000  0.2500000000000000   0.2090523200000000  0.4187371300000000  0.2500000000000000   0.7090523200000001  0.0812628700000000  0.7500000000000000   0.7909476799999999  0.5812628700000000  0.7500000000000000   0.2909476800000000  0.9187371300000000  0.2500000000000000   0.7090523200000001  0.9187371300000000  0.2500000000000000   0.2090523200000000  0.5812628700000000  0.7500000000000000   0.5000000000000000  0.2838075900000000  0.7500000000000000   0.0000000000000000  0.2161924100000000  0.2500000000000000   0.0000000000000000  0.7838075900000000  0.7500000000000000   0.5000000000000000  0.7161924100000000  0.2500000000000000   0.8032882900000000  0.0137676300000000  0.7500000000000000   0.3032882900000000  0.4862323700000000  0.2500000000000000   0.6967117100000000  0.4862323700000000  0.2500000000000000   0.1967117100000000  0.0137676300000000  0.7500000000000000   0.5000000000000000  0.3381242900000000  0.5504830700000001   0.0000000000000000  0.1618757100000000  0.4495169300000000   0.5000000000000000  0.3381242900000000  0.9495169300000000   0.0000000000000000  0.1618757100000000  0.0504830700000000   0.5000000000000000  0.1744368300000000  0.7500000000000000   0.0000000000000000  0.3255631700000000  0.2500000000000000   0.3032882900000000  0.5137676300000000  0.7500000000000000   0.8032882900000000  0.9862323700000000  0.2500000000000000   0.1967117100000000  0.9862323700000000  0.2500000000000000   0.6967117100000000  0.5137676300000000  0.7500000000000000   0.0000000000000000  0.8381242900000000  0.5504830700000001   0.5000000000000000  0.6618757100000000  0.4495169300000000   0.0000000000000000  0.8381242900000000  0.9495169300000000   0.5000000000000000  0.6618757100000000  0.0504830700000000   0.0000000000000000  0.6744368300000000  0.7500000000000000   0.5000000000000000  0.8255631700000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000