# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4f75d1d-9b22-41ad-94fb-171f1735c4c8/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 LiAl2H6ClO6 / P6_3/mcm (193) / materials id 643655](https://mdr.nims.go.jp/datasets/6c9fbc97-94b0-43d0-a368-4edca171f4a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 = 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 Li Al H Cl O   1.0     5.1015789900000001    0.0000000000000000    0.0000000000000000    -2.5507894900000001    4.4180969899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9581796400000009 Li Al H Cl O   2   4  12   2  12Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.3041440300000000  0.0000000000000000  0.8636099699999999   0.0000000000000000  0.3041440300000000  0.8636099699999999   0.6958559700000000  0.6958559700000000  0.8636099699999999   0.6958559700000000  0.0000000000000000  0.1363900300000000   0.0000000000000000  0.6958559700000000  0.1363900300000000   0.3041440300000000  0.3041440300000000  0.1363900300000000   0.6958559700000000  0.0000000000000000  0.3636099700000000   0.0000000000000000  0.6958559700000000  0.3636099700000000   0.3041440300000000  0.3041440300000000  0.3636099700000000   0.3041440300000000  0.0000000000000000  0.6363900300000001   0.0000000000000000  0.3041440300000000  0.6363900300000001   0.6958559700000000  0.6958559700000000  0.6363900300000001   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3666563700000000  0.0000000000000000  0.9302776300000000   0.0000000000000000  0.3666563700000000  0.9302776300000000   0.6333436299999999  0.6333436299999999  0.9302776300000000   0.6333436299999999  0.0000000000000000  0.0697223700000000   0.0000000000000000  0.6333436299999999  0.0697223700000000   0.3666563700000000  0.3666563700000000  0.0697223700000000   0.6333436299999999  0.0000000000000000  0.4302776300000000   0.0000000000000000  0.6333436299999999  0.4302776300000000   0.3666563700000000  0.3666563700000000  0.4302776300000000   0.3666563700000000  0.0000000000000000  0.5697223700000000   0.0000000000000000  0.3666563700000000  0.5697223700000000   0.6333436299999999  0.6333436299999999  0.5697223700000000vasp-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     4     4     1 0.000 0.000 0.000