# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a991ea3-30c8-434a-946b-7aadb5bcb294/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 Al2Te5 / C2/m (12) / materials id 9254](https://mdr.nims.go.jp/datasets/a82e3a6a-37cc-4a63-9c0d-de59cb9156d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     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>  80</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Te   1.0    13.4690905200000000    0.0000000000000000    0.2443437500000000     0.0000000000000000    4.1605986399999999    0.0000000000000000    -5.8596935900000000    0.0000000000000000    7.6558091499999996 Al Te   4  10Direct   0.3738854400000000  0.0000000000000000  0.0997515700000000   0.6261145600000000  0.0000000000000000  0.9002484300000000   0.8738854400000000  0.5000000000000000  0.0997515700000000   0.1261145600000000  0.5000000000000000  0.9002484300000000   0.5956382600000000  0.0000000000000000  0.3810794000000000   0.4043617400000000  0.0000000000000000  0.6189206000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6807046000000000  0.5000000000000000  0.1116803500000000   0.3192954000000000  0.5000000000000000  0.8883196500000000   0.0956382600000000  0.5000000000000000  0.3810794000000000   0.9043617400000000  0.5000000000000000  0.6189206000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1807046000000000  0.0000000000000000  0.1116803500000000   0.8192954000000000  0.0000000000000000  0.8883196500000000vasp-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     5     2 0.000 0.000 0.000