# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b6097a1-dad1-4c84-ab6b-769385220a33/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 Al2Se3 / Cc (9) / materials id 11674](https://mdr.nims.go.jp/datasets/a06fdf81-8899-44bc-914b-4f480e5731f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 = 312.390000     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 = 312.390000     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 Al Se   1.0    11.6824127000000004    0.0000000000000000   -0.0344068400000000     0.0000000000000000    6.7024521799999999    0.0000000000000000    -3.7611710100000000    0.0000000000000000    6.2887403600000003 Al Se   8  12Direct   0.9588583100000000  0.4041908100000000  0.8721209300000000   0.9588583100000000  0.5958091900000000  0.3721209300000000   0.8000163900000000  0.9337909400000000  0.8843580600000001   0.8000163900000000  0.0662090600000000  0.3843580600000000   0.4588583100000000  0.9041908100000000  0.8721209300000000   0.4588583100000000  0.0958091900000000  0.3721209300000000   0.3000163900000000  0.4337909400000000  0.8843580600000001   0.3000163900000000  0.5662090600000000  0.3843580600000000   0.5073203600000000  0.5840461800000001  0.0129438200000000   0.5073203600000000  0.4159538200000000  0.5129438200000001   0.8226213500000000  0.5809491099999999  0.9849950400000000   0.8226213500000000  0.4190508900000000  0.4849950400000000   0.6612835900000000  0.1005958300000000  0.9955821500000001   0.6612835900000000  0.8994041699999999  0.4955821500000000   0.0073203600000000  0.0840461800000000  0.0129438200000000   0.0073203600000000  0.9159538200000000  0.5129438200000001   0.3226213500000000  0.0809491100000000  0.9849950400000000   0.3226213500000000  0.9190508900000000  0.4849950400000000   0.1612835900000000  0.6005958300000001  0.9955821500000001   0.1612835900000000  0.3994041700000000  0.4955821500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.390000     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     3     3 0.000 0.000 0.000