# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08c5a66f-21ba-4195-8259-195bae4229e3/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 / I4_1/amd (141) / materials id 685120](https://mdr.nims.go.jp/datasets/c737ccd7-46e5-4487-ac86-89f77f0b8dc8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 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/POSCAR-unitcell Al Se   1.0     7.4354467099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4354467099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   31.5588571299999998 Al Se  32  48Direct   0.0000000000000000  0.0000000000000000  0.6703182999999999   0.5000000000000000  0.5000000000000000  0.8296817000000000   0.0000000000000000  0.5000000000000000  0.9203183000000000   0.0000000000000000  0.7732653600000000  0.7930297600000000   0.7732653600000000  0.5000000000000000  0.0430297600000000   0.5000000000000000  0.0000000000000000  0.0796817000000000   0.5000000000000000  0.2267346400000000  0.9569702400000000   0.7267346400000000  0.5000000000000000  0.7069702400000000   0.2267346400000000  0.5000000000000000  0.0430297600000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.2732653600000000  0.5000000000000000  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0.4620059800000000   0.7413060200000000  0.0000000000000000  0.6242483800000000   0.7413060200000000  0.5000000000000000  0.6257516200000000   0.0000000000000000  0.7568171299999999  0.2039050100000000   0.5000000000000000  0.7568171299999999  0.5460949899999998   0.0000000000000000  0.2431828700000000  0.2039050100000000   0.2586939800000000  0.0000000000000000  0.6242483800000000   0.2586939800000000  0.5000000000000000  0.6257516200000000   0.7284158100000000  0.0000000000000000  0.2879940200000000   0.7431828700000001  0.5000000000000000  0.2960949900000000   0.5000000000000000  0.7715841900000000  0.2120059800000000   0.5000000000000000  0.7413060200000000  0.3742483800000000   0.5000000000000000  0.2284158100000000  0.2120059800000000   0.2715841900000000  0.0000000000000000  0.2879940200000000   0.2568171300000000  0.5000000000000000  0.2960949900000000   0.2431828700000000  0.5000000000000000  0.4539050100000000   0.0000000000000000  0.2284158100000000  0.5379940200000000   0.0000000000000000  0.7413060200000000  0.3757516200000000   0.7568171299999999  0.5000000000000000  0.4539050100000000   0.5000000000000000  0.2431828700000000  0.5460949899999998vasp-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     3     3     1 0.000 0.000 0.000