# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6a76255-0633-43a7-95a5-6af125cf9f41/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 K2LiAlP2 / Ibam (72) / materials id 6450](https://mdr.nims.go.jp/datasets/9e369af4-297a-4318-a37a-0aa00c0d136e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li Al P K   1.0     6.1067323199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7397640299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0689888200000004 Li Al P K   4   4   8   8Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7776169700000000  0.4110393100000000  0.0000000000000000   0.2223830300000000  0.4110393100000000  0.5000000000000000   0.2776169700000000  0.0889606900000000  0.0000000000000000   0.7223830300000000  0.0889606900000000  0.5000000000000000   0.2776169700000000  0.9110393100000000  0.5000000000000000   0.7223830300000000  0.9110393100000000  0.0000000000000000   0.7776169700000000  0.5889606900000000  0.5000000000000000   0.2223830300000000  0.5889606900000000  0.0000000000000000   0.2728817200000000  0.3259558800000000  0.0000000000000000   0.2271182800000000  0.1740441200000000  0.5000000000000000   0.7728817200000000  0.1740441200000000  0.0000000000000000   0.7271182800000000  0.3259558800000000  0.5000000000000000   0.7728817200000000  0.8259558800000000  0.5000000000000000   0.7271182800000000  0.6740441200000000  0.0000000000000000   0.2728817200000000  0.6740441200000000  0.5000000000000000   0.2271182800000000  0.8259558800000000  0.0000000000000000vasp-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     3     1     3 0.000 0.000 0.000