# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d1e43a6-80f2-42e6-b35f-b5885d9bce6e/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 LiAlSe2 / Pna2_1 (33) / materials id 7117](https://mdr.nims.go.jp/datasets/34c50d40-41dc-4507-bca3-a1988f5e338a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Se   1.0     6.8147327100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2935951600000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5173585200000002 Li Al Se   4   4   8Direct   0.5864406400000000  0.8787052500000000  0.0042780700000000   0.4135593600000000  0.1212947500000000  0.5042780700000000   0.9135593600000000  0.3787052500000000  0.5042780700000000   0.0864406400000000  0.6212947500000000  0.0042780700000000   0.5739681900000000  0.3740223800000000  0.9995457200000000   0.4260318100000000  0.6259776200000000  0.4995457200000000   0.9260318100000000  0.8740223800000000  0.4995457200000000   0.0739681900000000  0.1259776200000000  0.9995457200000000   0.9082772700000000  0.3641201200000000  0.1147398200000000   0.0917227300000000  0.6358798800000001  0.6147398200000000   0.5917227300000000  0.8641201199999999  0.6147398200000000   0.4082772700000000  0.1358798800000000  0.1147398200000000   0.5637902500000000  0.3824277200000000  0.6312363900000000   0.4362097500000000  0.6175722800000000  0.1312363900000000   0.9362097500000000  0.8824277200000000  0.1312363900000000   0.0637902500000000  0.1175722800000000  0.6312363900000000vasp-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     2     3 0.000 0.000 0.000