# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3160cd1e-1b28-4d27-b1dc-2207448794b1/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 Al2CdSe4 / Fd-3m (227) / materials id 3807](https://mdr.nims.go.jp/datasets/90603612-cad3-4276-8911-babf70abfb18)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd   1.0    10.8149352800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8149352800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8149352800000003 Al Se Cd  16  32   8Direct   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8884708000000000  0.8884708000000000  0.3884708000000000   0.1384708000000000  0.8615292000000000  0.1384708000000000   0.6115292000000000  0.3884708000000000  0.6115292000000000   0.8615292000000000  0.3615292000000000  0.3615292000000000   0.8615292000000000  0.1384708000000000  0.1384708000000000   0.6384708000000000  0.1384708000000000  0.3615292000000000   0.8884708000000000  0.1115292000000000  0.6115292000000000   0.1115292000000000  0.1115292000000000  0.3884708000000000   0.8884708000000000  0.3884708000000000  0.8884708000000000   0.1384708000000000  0.3615292000000000  0.6384708000000000   0.6115292000000000  0.8884708000000000  0.1115292000000000   0.8615292000000000  0.8615292000000000  0.8615292000000000   0.8615292000000000  0.6384708000000000  0.6384708000000000   0.6384708000000000  0.6384708000000000  0.8615292000000000   0.8884708000000000  0.6115292000000000  0.1115292000000000   0.1115292000000000  0.6115292000000000  0.8884708000000000   0.3884708000000000  0.8884708000000000  0.8884708000000000   0.6384708000000000  0.8615292000000000  0.6384708000000000   0.1115292000000000  0.3884708000000000  0.1115292000000000   0.3615292000000000  0.3615292000000000  0.8615292000000000   0.3615292000000000  0.1384708000000000  0.6384708000000000   0.1384708000000000  0.1384708000000000  0.8615292000000000   0.3884708000000000  0.1115292000000000  0.1115292000000000   0.6115292000000000  0.1115292000000000  0.8884708000000000   0.3884708000000000  0.3884708000000000  0.3884708000000000   0.6384708000000000  0.3615292000000000  0.1384708000000000   0.1115292000000000  0.8884708000000000  0.6115292000000000   0.3615292000000000  0.8615292000000000  0.3615292000000000   0.3615292000000000  0.6384708000000000  0.1384708000000000   0.1384708000000000  0.6384708000000000  0.3615292000000000   0.3884708000000000  0.6115292000000000  0.6115292000000000   0.6115292000000000  0.6115292000000000  0.3884708000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     2     2 0.000 0.000 0.000